c-bone/mattergen_den_ehull · Datasets at Hugging Face

Database stringclasses 1 value	Reduced Formula stringlengths 1 18	CIF stringlengths 763 1.78k	Density (g/cm^3) stringlengths 3 6	energy_above_hull stringclasses 101 values	norm_Density (g/cm^3) stringlengths 3 6	norm_energy_above_hull stringclasses 101 values
Mattergen	KCuAgSb2	data_[K2Cu2Ag2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7041] _cell_length_b [4.7041] _cell_length_c [11.5984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KCuAgSb2] _chemical_formula_sum '[K2 Cu2 Ag2 Sb4]' _cell_volume [256.6516] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1.0 Cu Cu1 2 0.0000 0.5000 0.2500 1.0 Ag Ag2 2 0.0000 0.5000 0.7500 1.0 Sb Sb3 4 0.0000 0.0000 0.3741 1.0 ]	5.875	0.05	0.2304	0.5
Mattergen	Ba3(CaPb)4	data_[Ba6Ca8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.4131] _cell_length_b [8.5976] _cell_length_c [18.1213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba3(CaPb)4] _chemical_formula_sum '[Ba6 Ca8 Pb8]' _cell_volume [843.3600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1107 1.0 Ba Ba1 2 0.0000 0.5000 0.0000 1.0 Ca Ca2 8 0.0000 0.2081 0.3254 1.0 Pb Pb3 4 0.0000 0.3111 0.5000 1.0 Pb Pb4 4 0.0000 0.5000 0.2110 1.0 ]	5.517	0.011	0.2164	0.11
Mattergen	Sr(LaS2)2	data_[Sr4La8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.8211] _cell_length_b [8.8211] _cell_length_c [8.7928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sr(LaS2)2] _chemical_formula_sum '[Sr4 La8 S16]' _cell_volume [684.1742] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1.0 La La1 8 0.1285 0.2500 0.6250 1.0 S S2 16 0.0754 0.1736 0.3069 1.0 ]	4.793	0.0	0.188	0.0
Mattergen	CeRuC2	data_[Ce4Ru4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.4186] _cell_length_b [5.4527] _cell_length_c [7.8226] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5757] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [CeRuC2] _chemical_formula_sum '[Ce4 Ru4 C8]' _cell_volume [227.9066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.4967 0.4339 0.4958 1.0 Ru Ru1 4 0.0586 0.4264 0.6906 1.0 C C2 4 0.3312 0.1838 0.7828 1.0 C C3 4 0.4801 0.0826 0.9278 1.0 ]	7.729	0.012	0.3032	0.12
Mattergen	Nd2Al3Hg	data_[Nd16Al24Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.7000] _cell_length_b [9.2590] _cell_length_c [16.0746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Nd2Al3Hg] _chemical_formula_sum '[Nd16 Al24 Hg8]' _cell_volume [1146.0177] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2478 0.0000 0.5000 1.0 Nd Nd1 8 0.2500 0.2500 0.2500 1.0 Al Al2 16 0.0000 0.2463 0.0823 1.0 Al Al3 8 0.0000 0.0000 0.1637 1.0 Hg Hg4 8 0.0000 0.0000 0.3330 1.0 ]	6.607	0.025	0.2592	0.25
Mattergen	La8GeIr3Br4	data_[La24Ge3Ir9Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5970] _cell_length_b [8.5970] _cell_length_c [23.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8GeIr3Br4] _chemical_formula_sum '[La24 Ge3 Ir9 Br12]' _cell_volume [1493.7024] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0137 0.5069 0.2690 1.0 La La1 6 0.0000 0.0000 0.2677 1.0 Ge Ge2 3 0.0000 0.0000 0.0000 1.0 Ir Ir3 9 0.0000 0.5000 0.0000 1.0 Br Br4 9 0.0000 0.5000 0.5000 1.0 Br Br5 3 -0.0000 -0.0000 0.5000 1.0 ]	6.937	0.068	0.2721	0.68
Mattergen	LiLaSnHg	data_[Li4La4Sn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4946] _cell_length_b [7.4946] _cell_length_c [7.4946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLaSnHg] _chemical_formula_sum '[Li4 La4 Sn4 Hg4]' _cell_volume [420.9685] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1.0 La La1 4 0.2500 0.2500 0.2500 1.0 Sn Sn2 4 0.0000 0.0000 0.0000 1.0 Hg Hg3 4 0.0000 0.0000 0.5000 1.0 ]	7.339	0.041	0.2879	0.41
Mattergen	ZrTl2Cd	data_[Zr1Tl2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6763] _cell_length_b [4.6763] _cell_length_c [4.3310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrTl2Cd] _chemical_formula_sum '[Zr1 Tl2 Cd1]' _cell_volume [94.7106] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1.0 Tl Tl1 2 0.0000 0.5000 0.0000 1.0 Cd Cd2 1 0.0000 0.0000 0.5000 1.0 ]	10.737	0.065	0.4212	0.65
Mattergen	CsGaGe	data_[Cs1Ga1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3527] _cell_length_b [4.3527] _cell_length_c [6.1961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CsGaGe] _chemical_formula_sum '[Cs1 Ga1 Ge1]' _cell_volume [101.6616] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1.0 Ga Ga1 1 0.3333 0.6667 0.0000 1.0 Ge Ge2 1 0.6667 0.3333 0.0000 1.0 ]	4.496	0.036	0.1764	0.36
Mattergen	Ho5Tl4Zn	data_[Ho5Tl4Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5977] _cell_length_b [3.5977] _cell_length_c [20.2980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho5Tl4Zn] _chemical_formula_sum '[Ho5 Tl4 Zn1]' _cell_volume [262.7189] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.5000 0.5000 0.0851 1.0 Ho Ho1 2 0.5000 0.5000 0.2915 1.0 Ho Ho2 1 0.5000 0.5000 0.5000 1.0 Tl Tl3 2 0.0000 0.0000 0.1880 1.0 Tl Tl4 2 0.0000 0.0000 0.3956 1.0 Zn Zn5 1 0.0000 0.0000 0.0000 1.0 ]	10.793	0.0	0.4234	0.0
Mattergen	KLi2AgF5	data_[K1Li2Ag1F5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8866] _cell_length_b [3.8866] _cell_length_c [7.5311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLi2AgF5] _chemical_formula_sum '[K1 Li2 Ag1 F5]' _cell_volume [113.7601] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1.0 Li Li1 2 0.5000 0.5000 0.2491 1.0 Ag Ag2 1 0.0000 0.0000 0.0000 1.0 F F3 4 0.0000 0.5000 0.1848 1.0 F F4 1 0.5000 0.5000 0.5000 1.0 ]	3.734	0.092	0.1465	0.92
Mattergen	TlNi2SbO6	data_[Tl3Ni6Sb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.3507] _cell_length_b [5.3507] _cell_length_c [14.3115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [TlNi2SbO6] _chemical_formula_sum '[Tl3 Ni6 Sb3 O18]' _cell_volume [354.8400] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.1997 1.0 Ni Ni1 3 0.0000 0.0000 0.4776 1.0 Ni Ni2 3 0.0000 0.0000 0.9870 1.0 Sb Sb3 3 0.0000 0.0000 0.6829 1.0 O O4 9 0.0177 0.3445 0.7447 1.0 O O5 9 0.0330 0.6333 0.2526 1.0 ]	7.574	0.009	0.2971	0.09
Mattergen	ErAl3Cu2	data_[Er4Al12Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.4806] _cell_length_b [7.9930] _cell_length_c [5.3300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErAl3Cu2] _chemical_formula_sum '[Er4 Al12 Cu8]' _cell_volume [403.8982] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3486 0.7500 1.0 Al Al1 8 0.1727 0.2807 0.2500 1.0 Al Al2 4 0.0000 0.0324 0.2500 1.0 Cu Cu3 8 0.2213 0.0000 0.0000 1.0 ]	6.172	0.096	0.2421	0.96
Mattergen	Ca2Tb(SmTe2)3	data_[Ca4Tb2Sm6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5943] _cell_length_b [13.2625] _cell_length_c [7.8347] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1627] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Tb(SmTe2)3] _chemical_formula_sum '[Ca4 Tb2 Sm6 Te12]' _cell_volume [745.3864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3340 0.0000 1.0 Tb Tb1 2 0.0000 0.0000 0.0000 1.0 Sm Sm2 4 0.0000 0.1715 0.5000 1.0 Sm Sm3 2 0.0000 0.5000 0.5000 1.0 Te Te4 8 0.2472 0.8345 0.2438 1.0 Te Te5 4 0.2472 0.0000 0.7493 1.0 ]	6.486	0.037	0.2544	0.37
Mattergen	Y3CoPd	data_[Y6Co2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.7067] _cell_length_b [3.9165] _cell_length_c [8.3021] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8768] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Y3CoPd] _chemical_formula_sum '[Y6 Co2 Pd2]' _cell_volume [238.4857] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0778 0.7500 0.2373 1.0 Y Y1 2 0.3068 0.7500 0.9294 1.0 Y Y2 2 0.3454 0.2500 0.5937 1.0 Co Co3 2 0.0581 0.7500 0.5773 1.0 Pd Pd4 2 0.3592 0.2500 0.2035 1.0 ]	6.017	0.025	0.236	0.25
Mattergen	Mg3AgPd2	data_[Mg3Ag1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1935] _cell_length_b [3.1935] _cell_length_c [10.0120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg3AgPd2] _chemical_formula_sum '[Mg3 Ag1 Pd2]' _cell_volume [102.1100] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.3178 1.0 Mg Mg1 1 0.0000 0.0000 0.0000 1.0 Ag Ag2 1 0.5000 0.5000 0.5000 1.0 Pd Pd3 2 0.5000 0.5000 0.1606 1.0 ]	6.401	0.049	0.2511	0.49
Mattergen	Nd2MgZn3Pt4	data_[Nd2Mg1Zn3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1565] _cell_length_b [4.1565] _cell_length_c [11.3315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2MgZn3Pt4] _chemical_formula_sum '[Nd2 Mg1 Zn3 Pt4]' _cell_volume [195.7714] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.7632 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 Zn Zn2 2 0.0000 0.5000 0.1303 1.0 Zn Zn3 1 0.0000 0.0000 0.5000 1.0 Pt Pt4 2 0.0000 0.5000 0.3523 1.0 Pt Pt5 1 0.0000 0.0000 0.0000 1.0 Pt Pt6 1 0.5000 0.5000 0.0000 1.0 ]	10.936	0.045	0.429	0.45
Mattergen	Na2O	data_[Na4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.1116] _cell_length_b [5.4035] _cell_length_c [3.6888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Na2O] _chemical_formula_sum '[Na4 O2]' _cell_volume [101.8884] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1750 0.7963 0.5000 1.0 O O1 2 0.0000 0.0000 0.0000 1.0 ]	2.02	0.038	0.0792	0.38
Mattergen	Sr3In8Sn3	data_[Sr6In16Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0222] _cell_length_b [11.4907] _cell_length_c [14.4858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr3In8Sn3] _chemical_formula_sum '[Sr6 In16 Sn6]' _cell_volume [835.9461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.1888 1.0 Sr Sr1 2 0.0000 0.0000 0.5000 1.0 In In2 8 0.0000 0.2747 0.3529 1.0 In In3 8 0.0000 0.3724 0.1602 1.0 Sn Sn4 4 0.0000 0.1997 0.0000 1.0 Sn Sn5 2 0.0000 0.5000 0.5000 1.0 ]	6.108	0.029	0.2396	0.29
Mattergen	Ca2Cu4As3Au	data_[Ca2Cu4As3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1482] _cell_length_b [4.1482] _cell_length_c [10.4664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Cu4As3Au] _chemical_formula_sum '[Ca2 Cu4 As3 Au1]' _cell_volume [180.0978] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7583 1.0 Cu Cu1 2 0.0000 0.5000 0.3571 1.0 Cu Cu2 1 0.0000 0.0000 0.0000 1.0 Cu Cu3 1 0.5000 0.5000 0.0000 1.0 As As4 2 0.0000 0.5000 0.1330 1.0 As As5 1 0.0000 0.0000 0.5000 1.0 Au Au6 1 0.5000 0.5000 0.5000 1.0 ]	6.971	0.041	0.2734	0.41
Mattergen	BaEuBr4	data_[Ba4Eu4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0177] _cell_length_b [14.1435] _cell_length_c [7.5593] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8859] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaEuBr4] _chemical_formula_sum '[Ba4 Eu4 Br16]' _cell_volume [878.5652] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3647 0.2500 1.0 Eu Eu1 4 0.0000 0.0105 0.7500 1.0 Br Br2 8 0.1098 0.8290 0.0663 1.0 Br Br3 8 0.2056 0.5584 0.2646 1.0 ]	4.603	0.041	0.1806	0.41
Mattergen	Yb	data_[Yb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8790] _cell_length_b [3.8790] _cell_length_c [28.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Yb] _chemical_formula_sum '[Yb9]' _cell_volume [369.1274] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 6 0.0000 0.0000 0.2224 1.0 Yb Yb1 3 0.0000 0.0000 0.0000 1.0 ]	7.006	0.0	0.2748	0.0
Mattergen	CrCuNi2	data_[Cr1Cu1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.5161] _cell_length_b [3.4952] _cell_length_c [5.1117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrCuNi2] _chemical_formula_sum '[Cr1 Cu1 Ni2]' _cell_volume [44.9540] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 Ni Ni2 2 0.0000 0.0000 0.2453 1.0 ]	8.604	0.084	0.3375	0.84
Mattergen	Tm8Tl2Bi	data_[Tm16Tl4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.9382] _cell_length_b [4.8997] _cell_length_c [8.0524] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3091] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm8Tl2Bi] _chemical_formula_sum '[Tm16 Tl4 Bi2]' _cell_volume [622.6037] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0543 0.0000 0.7209 1.0 Tm Tm1 4 0.0924 0.5000 0.4553 1.0 Tm Tm2 4 0.1474 0.0000 0.2095 1.0 Tm Tm3 4 0.1808 0.5000 0.9365 1.0 Tl Tl4 4 0.2245 0.0000 0.6483 1.0 Bi Bi5 2 0.0000 0.5000 0.0000 1.0 ]	10.504	0.075	0.412	0.75
Mattergen	RbInGe2F6	data_[Rb4In4Ge8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0834] _cell_length_b [12.9302] _cell_length_c [7.2230] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7172] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbInGe2F6] _chemical_formula_sum '[Rb4 In4 Ge8 F24]' _cell_volume [847.3819] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1293 0.2500 1.0 In In1 4 0.0000 0.3796 0.7500 1.0 Ge Ge2 8 0.2321 0.3852 0.2651 1.0 F F3 8 0.0977 0.3279 0.0858 1.0 F F4 8 0.1365 0.0697 0.9100 1.0 F F5 8 0.1782 0.2484 0.6938 1.0 ]	3.602	0.057	0.1413	0.57
Mattergen	Na2ErF6	data_[Na2Er1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.8004] _cell_length_b [5.8004] _cell_length_c [4.7609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Na2ErF6] _chemical_formula_sum '[Na2 Er1 F6]' _cell_volume [138.7174] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.5000 1.0 Er Er1 1 0.0000 0.0000 0.0000 1.0 F F2 6 0.0000 0.3107 0.2553 1.0 ]	3.917	0.093	0.1536	0.93
Mattergen	Lu2ZnNi	data_[Lu8Zn4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7700] _cell_length_b [6.7700] _cell_length_c [6.7700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Lu2ZnNi] _chemical_formula_sum '[Lu8 Zn4 Ni4]' _cell_volume [310.2923] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 8 0.2500 0.2500 0.2500 1.0 Zn Zn1 4 0.0000 0.0000 0.0000 1.0 Ni Ni2 4 0.0000 0.0000 0.5000 1.0 ]	10.147	0.039	0.398	0.39
Mattergen	RbNa2TiF8	data_[Rb1Na2Ti1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9164] _cell_length_b [5.1732] _cell_length_c [7.6736] _cell_angle_alpha [91.6952] _cell_angle_beta [95.3373] _cell_angle_gamma [90.0601] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbNa2TiF8] _chemical_formula_sum '[Rb1 Na2 Ti1 F8]' _cell_volume [194.2319] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1.0 Na Na1 2 0.4947 0.4991 0.2149 1.0 Ti Ti2 1 0.0000 0.0000 0.0000 1.0 F F3 2 0.1808 0.8105 0.8317 1.0 F F4 2 0.2381 0.8701 0.1859 1.0 F F5 2 0.2430 0.2809 0.9828 1.0 F F6 2 0.3009 0.4646 0.4900 1.0 ]	2.832	0.031	0.1111	0.31
Mattergen	Ba3SrCl8	data_[Ba6Sr2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.3293] _cell_length_b [7.3293] _cell_length_c [14.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba3SrCl8] _chemical_formula_sum '[Ba6 Sr2 Cl16]' _cell_volume [787.5521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1.0 Ba Ba1 2 0.0000 0.0000 0.5000 1.0 Sr Sr2 2 0.0000 0.0000 0.0000 1.0 Cl Cl3 16 0.2439 0.2439 0.1222 1.0 ]	3.303	0.006	0.1296	0.06
Mattergen	PrYZnPt	data_[Pr4Y4Zn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2160] _cell_length_b [7.2160] _cell_length_c [7.2160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrYZnPt] _chemical_formula_sum '[Pr4 Y4 Zn4 Pt4]' _cell_volume [375.7352] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1.0 Y Y1 4 0.0000 0.0000 0.0000 1.0 Zn Zn2 4 0.2500 0.2500 0.2500 1.0 Pt Pt3 4 0.2500 0.2500 0.7500 1.0 ]	8.668	0.086	0.34	0.86
Mattergen	Tb4SmMgS8	data_[Tb12Sm3Mg3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.0239] _cell_length_b [8.0239] _cell_length_c [19.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb4SmMgS8] _chemical_formula_sum '[Tb12 Sm3 Mg3 S24]' _cell_volume [1099.3015] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 9 0.0078 0.5039 0.5010 1.0 Tb Tb1 3 0.0000 0.0000 0.3746 1.0 Sm Sm2 3 0.0000 0.0000 0.9972 1.0 Mg Mg3 3 0.0000 0.0000 0.6248 1.0 S S4 9 0.0192 0.5096 0.7543 1.0 S S5 9 0.1699 0.3399 0.5809 1.0 S S6 3 0.0000 0.0000 0.2414 1.0 S S7 3 0.0000 0.0000 0.7533 1.0 ]	4.835	0.089	0.1897	0.89
Mattergen	Hf3(AlCu2)2	data_[Hf3Al2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4564] _cell_length_b [4.4564] _cell_length_c [8.2459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Hf3(AlCu2)2] _chemical_formula_sum '[Hf3 Al2 Cu4]' _cell_volume [141.8194] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.3333 0.6667 0.4081 1.0 Hf Hf1 1 0.0000 0.0000 0.0000 1.0 Al Al2 2 0.3333 0.6667 0.7773 1.0 Cu Cu3 2 0.0000 0.0000 0.3412 1.0 Cu Cu4 2 0.3333 0.6667 0.0827 1.0 ]	9.878	0.098	0.3875	0.98
Mattergen	K4Ag3AuBr12	data_[K8Ag6Au2Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [10.8745] _cell_length_b [10.8745] _cell_length_c [10.8745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4Ag3AuBr12] _chemical_formula_sum '[K8 Ag6 Au2 Br24]' _cell_volume [1285.9473] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1.0 Ag Ag1 6 0.0000 0.0000 0.5000 1.0 Au Au2 2 0.0000 0.0000 0.0000 1.0 Br Br3 12 0.0000 0.0000 0.2441 1.0 Br Br4 12 0.0000 0.2500 0.5000 1.0 ]	4.225	0.027	0.1657	0.27
Mattergen	NdMnFeP2	data_[Nd2Mn2Fe2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9052] _cell_length_b [3.9052] _cell_length_c [9.9590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NdMnFeP2] _chemical_formula_sum '[Nd2 Mn2 Fe2 P4]' _cell_volume [151.8822] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1.0 Mn Mn1 2 0.0000 0.5000 0.7500 1.0 Fe Fe2 2 0.0000 0.5000 0.2500 1.0 P P3 4 0.0000 0.0000 0.3557 1.0 ]	6.931	0.011	0.2719	0.11
Mattergen	Y2AlNi2	data_[Y4Al2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1878] _cell_length_b [5.4028] _cell_length_c [8.3884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y2AlNi2] _chemical_formula_sum '[Y4 Al2 Ni4]' _cell_volume [189.7936] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.2012 1.0 Al Al1 2 0.0000 0.0000 0.0000 1.0 Ni Ni2 4 0.0000 0.2352 0.5000 1.0 ]	5.638	0.0	0.2212	0.0
Mattergen	TiMnCoSi	data_[Ti4Mn4Co4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7218] _cell_length_b [5.7218] _cell_length_c [5.7218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiMnCoSi] _chemical_formula_sum '[Ti4 Mn4 Co4 Si4]' _cell_volume [187.3215] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.2500 1.0 Mn Mn1 4 0.0000 0.0000 0.5000 1.0 Co Co2 4 0.0000 0.0000 0.0000 1.0 Si Si3 4 0.2500 0.2500 0.7500 1.0 ]	6.731	0.0	0.264	0.0
Mattergen	K2Pd2RhO6	data_[K4Pd4Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6657] _cell_length_b [9.3927] _cell_length_c [6.3190] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4154] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Pd2RhO6] _chemical_formula_sum '[K4 Pd4 Rh2 O12]' _cell_volume [320.8579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1707 0.0000 1.0 Pd Pd1 4 0.0000 0.3349 0.5000 1.0 Rh Rh2 2 0.0000 0.0000 0.5000 1.0 O O3 8 0.2132 0.1674 0.6661 1.0 O O4 4 0.2317 0.5000 0.6651 1.0 ]	5.071	0.031	0.1989	0.31
Mattergen	Ba2HoAuO6	data_[Ba8Ho4Au4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4727] _cell_length_b [8.4727] _cell_length_c [8.4727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2HoAuO6] _chemical_formula_sum '[Ba8 Ho4 Au4 O24]' _cell_volume [608.2372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1.0 Ho Ho1 4 0.0000 0.0000 0.5000 1.0 Au Au2 4 0.0000 0.0000 0.0000 1.0 O O3 24 0.0000 0.0000 0.2400 1.0 ]	8.0	0.0	0.3138	0.0
Mattergen	Sr3Ca(SnO3)4	data_[Sr3Ca1Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.7477] _cell_length_b [8.1437] _cell_length_c [5.8027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0492] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Sr3Ca(SnO3)4] _chemical_formula_sum '[Sr3 Ca1 Sn4 O12]' _cell_volume [271.6107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0092 0.5000 0.0370 1.0 Sr Sr1 1 0.4921 0.5000 0.5306 1.0 Sr Sr2 1 0.9945 0.0000 0.9673 1.0 Ca Ca3 1 0.5105 0.0000 0.4533 1.0 Sn Sn4 2 0.0009 0.2473 0.5004 1.0 Sn Sn5 2 0.4996 0.2477 0.9985 1.0 O O6 2 0.2079 0.2896 0.7903 1.0 O O7 2 0.2871 0.2911 0.2855 1.0 O O8 2 0.7048 0.1998 0.7056 1.0 O O9 2 0.7847 0.2063 0.2162 1.0 O O10 1 0.0983 0.0000 0.5187 1.0 O O11 1 0.4234 0.0000 0.0377 1.0 O O12 1 0.5777 0.5000 0.9781 1.0 O O13 1 0.9240 0.5000 0.4844 1.0 ]	5.929	0.01	0.2326	0.1
Mattergen	K3Tb2BiS6	data_[K6Tb4Bi2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1119] _cell_length_b [12.3180] _cell_length_c [7.7459] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Tb2BiS6] _chemical_formula_sum '[K6 Tb4 Bi2 S12]' _cell_volume [646.0227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1644 0.5000 1.0 K K1 2 0.0000 0.5000 0.5000 1.0 Tb Tb2 4 0.0000 0.3331 0.0000 1.0 Bi Bi3 2 0.0000 0.0000 0.0000 1.0 S S4 8 0.2388 0.1704 0.2049 1.0 S S5 4 0.2272 0.5000 0.2044 1.0 ]	4.3	0.0	0.1687	0.0
Mattergen	KCr2InO8	data_[K3Cr6In3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2870] _cell_length_b [5.2870] _cell_length_c [23.5670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KCr2InO8] _chemical_formula_sum '[K3 Cr6 In3 O24]' _cell_volume [570.4876] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 0.0000 0.5000 1.0 Cr Cr1 6 0.0000 0.0000 0.2564 1.0 In In2 3 0.0000 0.0000 0.0000 1.0 O O3 18 0.0179 0.6380 0.3880 1.0 O O4 6 0.0000 0.0000 0.1873 1.0 ]	3.37	0.0	0.1322	0.0
Mattergen	Ca5AgO6	data_[Ca10Ag2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0061] _cell_length_b [10.0917] _cell_length_c [6.0046] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9555] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca5AgO6] _chemical_formula_sum '[Ca10 Ag2 O12]' _cell_volume [337.5584] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1615 0.5000 1.0 Ca Ca1 4 0.0000 0.3356 0.0000 1.0 Ca Ca2 2 0.0000 0.5000 0.5000 1.0 Ag Ag3 2 0.0000 0.0000 0.0000 1.0 O O4 8 0.2467 0.1684 0.2484 1.0 O O5 4 0.2333 0.5000 0.2694 1.0 ]	3.977	0.037	0.156	0.37
Mattergen	DyNi8Rh3	data_[Dy1Ni8Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7523] _cell_length_b [4.7523] _cell_length_c [7.7587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [DyNi8Rh3] _chemical_formula_sum '[Dy1 Ni8 Rh3]' _cell_volume [151.7464] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.4348 1.0 Ni Ni1 3 0.1653 0.3306 0.7568 1.0 Ni Ni2 3 0.5027 0.0054 0.2403 1.0 Ni Ni3 1 0.3333 0.6667 0.0022 1.0 Ni Ni4 1 0.3333 0.6667 0.5029 1.0 Rh Rh5 1 0.0000 0.0000 0.0510 1.0 Rh Rh6 1 0.6667 0.3333 0.5793 1.0 Rh Rh7 1 0.6667 0.3333 0.9381 1.0 ]	10.295	0.087	0.4038	0.87
Mattergen	Sc3ZnGa3Ge2	data_[Sc3Zn1Ga3Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9047] _cell_length_b [6.9047] _cell_length_c [3.9337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Sc3ZnGa3Ge2] _chemical_formula_sum '[Sc3 Zn1 Ga3 Ge2]' _cell_volume [162.4107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.6039 0.0000 1.0 Zn Zn1 1 0.0000 0.0000 0.0000 1.0 Ga Ga2 3 0.0000 0.2524 0.5000 1.0 Ge Ge3 2 0.3333 0.6667 0.5000 1.0 ]	5.672	0.08	0.2225	0.8
Mattergen	Er4AlCu	data_[Er16Al4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6546] _cell_length_b [13.4437] _cell_length_c [5.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Er4AlCu] _chemical_formula_sum '[Er16 Al4 Cu4]' _cell_volume [606.8991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1154 0.1820 0.0672 1.0 Er Er1 8 0.2053 0.4236 0.3446 1.0 Al Al2 4 0.0000 0.3782 0.7500 1.0 Cu Cu3 4 0.0000 0.0003 0.2500 1.0 ]	8.313	0.096	0.3261	0.96
Mattergen	La3CdIr	data_[La6Cd2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.8932] _cell_length_b [7.3135] _cell_length_c [8.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [La3CdIr] _chemical_formula_sum '[La6 Cd2 Ir2]' _cell_volume [315.2366] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2509 0.3467 1.0 La La1 2 0.0000 0.0000 0.9265 1.0 Cd Cd2 2 0.0000 0.5000 0.8267 1.0 Ir Ir3 2 0.0000 0.0000 0.6068 1.0 ]	7.6	0.073	0.2981	0.73
Mattergen	Tb2AgGe2	data_[Tb8Ag4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9593] _cell_length_b [4.3703] _cell_length_c [10.3525] _cell_angle_alpha [90.0000] _cell_angle_beta [117.6317] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2AgGe2] _chemical_formula_sum '[Tb8 Ag4 Ge8]' _cell_volume [439.2866] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0005 0.0000 0.3220 1.0 Tb Tb1 4 0.1852 0.0000 0.1006 1.0 Ag Ag2 4 0.2191 0.5000 0.3574 1.0 Ge Ge3 4 0.0310 0.5000 0.8899 1.0 Ge Ge4 4 0.1320 0.5000 0.5745 1.0 ]	8.634	0.063	0.3387	0.63
Mattergen	PrSc(CuSi)2	data_[Pr1Sc1Cu2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1845] _cell_length_b [4.1845] _cell_length_c [7.2210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PrSc(CuSi)2] _chemical_formula_sum '[Pr1 Sc1 Cu2 Si2]' _cell_volume [109.5018] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1.0 Sc Sc1 1 0.0000 0.0000 0.5000 1.0 Cu Cu2 2 0.3333 0.6667 0.3075 1.0 Si Si3 2 0.3333 0.6667 0.7185 1.0 ]	5.598	0.0	0.2196	0.0
Mattergen	Ca2Zn3HgAu4	data_[Ca2Zn3Hg1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4538] _cell_length_b [4.4538] _cell_length_c [11.0653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Zn3HgAu4] _chemical_formula_sum '[Ca2 Zn3 Hg1 Au4]' _cell_volume [219.4912] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7606 1.0 Zn Zn1 2 0.0000 0.5000 0.1216 1.0 Zn Zn2 1 0.0000 0.0000 0.5000 1.0 Hg Hg3 1 0.5000 0.5000 0.5000 1.0 Au Au4 2 0.0000 0.5000 0.3482 1.0 Au Au5 1 0.0000 0.0000 0.0000 1.0 Au Au6 1 0.5000 0.5000 0.0000 1.0 ]	9.569	0.064	0.3753	0.64
Mattergen	Sc2Ta(TiN2)3	data_[Sc4Ta2Ti6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3467] _cell_length_b [9.2532] _cell_length_c [5.3272] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6886] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2Ta(TiN2)3] _chemical_formula_sum '[Sc4 Ta2 Ti6 N12]' _cell_volume [248.1496] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.3336 0.0000 1.0 Ta Ta1 2 0.0000 0.0000 0.0000 1.0 Ti Ti2 4 0.0000 0.1706 0.5000 1.0 Ti Ti3 2 0.0000 0.5000 0.5000 1.0 N N4 8 0.2493 0.3351 0.7434 1.0 N N5 4 0.2419 0.0000 0.7384 1.0 ]	6.672	0.042	0.2617	0.42
Mattergen	Ce4PbAu	data_[Ce16Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0569] _cell_length_b [13.0124] _cell_length_c [5.8170] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0147] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ce4PbAu] _chemical_formula_sum '[Ce16 Pb4 Au4]' _cell_volume [635.5584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.1216 0.1927 0.1635 1.0 Ce Ce1 8 0.2124 0.3920 0.3708 1.0 Pb Pb2 4 0.0000 0.3837 0.7500 1.0 Au Au3 4 0.0000 0.0302 0.7500 1.0 ]	10.081	0.066	0.3954	0.66
Mattergen	Tb2GaPPt6	data_[Tb4Ga2P2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.5647] _cell_length_b [8.5685] _cell_length_c [8.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Tb2GaPPt6] _chemical_formula_sum '[Tb4 Ga2 P2 Pt12]' _cell_volume [389.0403] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2356 0.2689 1.0 Ga Ga1 2 0.0000 0.5000 0.7179 1.0 P P2 2 0.0000 0.0000 0.7589 1.0 Pt Pt3 4 0.0000 0.2455 0.8812 1.0 Pt Pt4 4 0.2473 0.5000 0.4651 1.0 Pt Pt5 4 0.2497 0.0000 0.0165 1.0 ]	13.565	0.078	0.5321	0.78
Mattergen	K2DyYS4	data_[K2Dy1Y1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0224] _cell_length_b [4.0543] _cell_length_c [7.7339] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6023] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2DyYS4] _chemical_formula_sum '[K2 Dy1 Y1 S4]' _cell_volume [209.8779] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.5000 1.0 K K1 1 0.5000 0.0000 0.5000 1.0 Y Y2 1 0.0000 0.0000 0.0000 1.0 Dy Dy3 1 0.5000 0.5000 0.0000 1.0 S S4 2 0.2343 0.5000 0.2019 1.0 S S5 2 0.2666 0.0000 0.7983 1.0 ]	3.623	0.0	0.1421	0.0
Mattergen	Tm4In5Cu2	data_[Tm4In5Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6604] _cell_length_b [3.5122] _cell_length_c [9.4688] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1217] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm4In5Cu2] _chemical_formula_sum '[Tm4 In5 Cu2]' _cell_volume [254.0974] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.1886 0.5000 0.8523 1.0 Tm Tm1 2 0.2198 0.5000 0.4342 1.0 In In2 2 0.1598 0.0000 0.1447 1.0 In In3 2 0.4543 0.0000 0.6701 1.0 In In4 1 0.5000 0.0000 0.0000 1.0 Cu Cu5 2 0.0703 0.0000 0.6287 1.0 ]	8.998	0.033	0.3529	0.33
Mattergen	NdEr3Co	data_[Nd1Er3Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2576] _cell_length_b [5.2576] _cell_length_c [5.2576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NdEr3Co] _chemical_formula_sum '[Nd1 Er3 Co1]' _cell_volume [145.3334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.5000 1.0 Er Er1 3 0.0000 0.0000 0.5000 1.0 Co Co2 1 0.0000 0.0000 0.0000 1.0 ]	8.055	0.093	0.316	0.93
Mattergen	CeErCo4	data_[Ce4Er4Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0810] _cell_length_b [7.0810] _cell_length_c [7.0810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeErCo4] _chemical_formula_sum '[Ce4 Er4 Co16]' _cell_volume [355.0468] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.2500 1.0 Er Er1 4 0.0000 0.0000 0.0000 1.0 Co Co2 16 0.1254 0.1254 0.6254 1.0 ]	10.16	0.028	0.3985	0.28
Mattergen	NaTmAs2O7	data_[Na2Tm2As4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.2076] _cell_length_b [9.1769] _cell_length_c [4.9941] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2505] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NaTmAs2O7] _chemical_formula_sum '[Na2 Tm2 As4 O14]' _cell_volume [322.8016] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.2476 0.0000 1.0 Tm Tm1 2 0.0000 0.6324 0.0000 1.0 As As2 4 0.2113 0.9622 0.4141 1.0 O O3 4 0.1271 0.4514 0.2848 1.0 O O4 4 0.1706 0.7987 0.2550 1.0 O O5 4 0.2445 0.5966 0.7993 1.0 O O6 2 0.0000 0.0352 0.5000 1.0 ]	4.668	0.002	0.1831	0.02
Mattergen	Rb2ZrInI6	data_[Rb12Zr6In6I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3907] _cell_length_b [8.3907] _cell_length_c [50.1121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2ZrInI6] _chemical_formula_sum '[Rb12 Zr6 In6 I36]' _cell_volume [3055.4383] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.1415 1.0 Rb Rb1 6 0.0000 0.0000 0.3102 1.0 Zr Zr2 3 -0.0000 -0.0000 0.5000 1.0 Zr Zr3 3 0.0000 0.0000 0.0000 1.0 In In4 6 0.0000 0.0000 0.4177 1.0 I I5 18 0.0045 0.5022 0.1321 1.0 I I6 18 0.0071 0.5036 0.7009 1.0 ]	3.712	0.08	0.1456	0.8
Mattergen	SrB2IrRh	data_[Sr2B4Ir2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9232] _cell_length_b [3.9232] _cell_length_c [10.6421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrB2IrRh] _chemical_formula_sum '[Sr2 B4 Ir2 Rh2]' _cell_volume [163.7997] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1.0 B B1 4 0.0000 0.0000 0.3263 1.0 Ir Ir2 2 0.0000 0.5000 0.2500 1.0 Rh Rh3 2 0.0000 0.5000 0.7500 1.0 ]	8.199	0.051	0.3216	0.51
Mattergen	PrBiPt4	data_[Pr4Bi4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8039] _cell_length_b [7.8039] _cell_length_c [7.8039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrBiPt4] _chemical_formula_sum '[Pr4 Bi4 Pt16]' _cell_volume [475.2595] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.7500 1.0 Bi Bi1 4 0.0000 0.0000 0.0000 1.0 Pt Pt2 16 0.1249 0.1249 0.3751 1.0 ]	15.796	0.054	0.6196	0.54
Mattergen	CdHg	data_[Cd4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.9510] _cell_length_b [5.9510] _cell_length_c [5.9969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [CdHg] _chemical_formula_sum '[Cd4 Hg4]' _cell_volume [212.3761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1936 0.1936 0.5000 1.0 Hg Hg1 4 0.1945 0.1945 0.0000 1.0 ]	9.789	0.033	0.384	0.33
Mattergen	InAgHgCl4	data_[In4Ag4Hg4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5181] _cell_length_b [7.7187] _cell_length_c [10.6324] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5825] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [InAgHgCl4] _chemical_formula_sum '[In4 Ag4 Hg4 Cl16]' _cell_volume [926.6276] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0931 0.5000 0.3069 1.0 Ag Ag1 4 0.0148 0.0000 0.8754 1.0 Hg Hg2 4 0.2143 0.0000 0.1354 1.0 Cl Cl3 8 0.0460 0.2605 0.7343 1.0 Cl Cl4 4 0.1706 0.5000 0.1394 1.0 Cl Cl5 4 0.2369 0.5000 0.5423 1.0 ]	4.051	0.048	0.1589	0.48
Mattergen	SrCa3Zn8	data_[Sr3Ca9Zn24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.5500] _cell_length_b [5.5500] _cell_length_c [28.5195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrCa3Zn8] _chemical_formula_sum '[Sr3 Ca9 Zn24]' _cell_volume [760.7875] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.1248 1.0 Ca Ca1 3 0.0000 0.0000 0.5008 1.0 Ca Ca2 3 0.0000 0.0000 0.6256 1.0 Ca Ca3 3 0.0000 0.0000 0.9988 1.0 Zn Zn4 9 0.0022 0.5011 0.5638 1.0 Zn Zn5 9 0.1676 0.3352 0.3945 1.0 Zn Zn6 3 0.0000 0.0000 0.3116 1.0 Zn Zn7 3 0.0000 0.0000 0.8135 1.0 ]	4.787	0.06	0.1878	0.6
Mattergen	Rb3Dy3HoTe8	data_[Rb9Dy9Ho3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8106] _cell_length_b [8.8106] _cell_length_c [26.5348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Dy3HoTe8] _chemical_formula_sum '[Rb9 Dy9 Ho3 Te24]' _cell_volume [1783.8599] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1.0 Dy Dy1 9 0.0000 0.5000 0.0000 1.0 Ho Ho2 3 0.0000 0.0000 0.0000 1.0 Te Te3 18 0.0012 0.5006 0.2670 1.0 Te Te4 6 0.0000 0.0000 0.2666 1.0 ]	5.389	0.028	0.2114	0.28
Mattergen	HoPPd	data_[Ho4P4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8955] _cell_length_b [4.0035] _cell_length_c [7.7437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoPPd] _chemical_formula_sum '[Ho4 P4 Pd4]' _cell_volume [213.7724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0289 0.2500 0.3132 1.0 P P1 4 0.2474 0.7500 0.1227 1.0 Pd Pd2 4 0.1483 0.2500 0.9385 1.0 ]	9.394	0.0	0.3685	0.0
Mattergen	Li3Ce3AlSe8	data_[Li6Ce6Al2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4191] _cell_length_b [8.3591] _cell_length_c [6.7665] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1620] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Ce3AlSe8] _chemical_formula_sum '[Li6 Ce6 Al2 Se16]' _cell_volume [758.8520] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.5000 1.0 Li Li1 2 0.0000 0.0000 0.0000 1.0 Ce Ce2 4 0.2500 0.2500 0.0000 1.0 Ce Ce3 2 0.0000 0.5000 0.5000 1.0 Al Al4 2 0.0000 0.0000 0.5000 1.0 Se Se5 8 0.0791 0.2211 0.7199 1.0 Se Se6 4 0.1655 0.0000 0.2576 1.0 Se Se7 4 0.1723 0.5000 0.2503 1.0 ]	4.813	0.095	0.1888	0.95
Mattergen	Sm2TlN	data_[Sm6Tl3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6477] _cell_length_b [3.6477] _cell_length_c [24.2796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2TlN] _chemical_formula_sum '[Sm6 Tl3 N3]' _cell_volume [279.7750] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.2233 1.0 Tl Tl1 3 0.0000 0.0000 0.0000 1.0 N N2 3 -0.0000 -0.0000 0.5000 1.0 ]	9.243	0.066	0.3626	0.66
Mattergen	PrCdAg	data_[Pr3Cd3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1047] _cell_length_b [8.1047] _cell_length_c [4.0286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [PrCdAg] _chemical_formula_sum '[Pr3 Cd3 Ag3]' _cell_volume [229.1742] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.5944 0.0000 1.0 Cd Cd1 3 0.0000 0.2615 0.5000 1.0 Ag Ag2 2 0.3333 0.6667 0.5000 1.0 Ag Ag3 1 0.0000 0.0000 0.0000 1.0 ]	7.851	0.0	0.308	0.0
Mattergen	RbTlS2	data_[Rb1Tl1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4860] _cell_length_b [5.3062] _cell_length_c [5.9992] _cell_angle_alpha [83.4378] _cell_angle_beta [70.5845] _cell_angle_gamma [88.2656] _symmetry_Int_Tables_number [1] _chemical_formula_structural [RbTlS2] _chemical_formula_sum '[Rb1 Tl1 S2]' _cell_volume [133.7944] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.7101 0.5400 0.5599 1.0 Tl Tl1 1 0.0235 0.0135 0.0259 1.0 S S2 1 0.2449 0.0789 0.4651 1.0 S S3 1 0.4486 0.3364 0.1560 1.0 ]	4.393	0.069	0.1723	0.69
Mattergen	MoOF3	data_[Mo4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.8403] _cell_length_b [5.6375] _cell_length_c [5.5846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MoOF3] _chemical_formula_sum '[Mo4 O4 F12]' _cell_volume [278.3226] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.2236 0.2500 1.0 O O1 4 0.0000 0.0000 0.0000 1.0 F F2 8 0.2112 0.2835 0.2500 1.0 F F3 4 0.0000 0.5000 0.0000 1.0 ]	4.032	0.066	0.1582	0.66
Mattergen	Tl(AgSe)3	data_[Tl6Ag18Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.4786] _cell_length_b [7.4786] _cell_length_c [22.6483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tl(AgSe)3] _chemical_formula_sum '[Tl6 Ag18 Se18]' _cell_volume [1097.0123] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 6 0.0000 0.0000 0.3338 1.0 Ag Ag1 18 0.0029 0.3276 0.1294 1.0 Se Se2 18 0.0040 0.3450 0.9174 1.0 ]	6.947	0.067	0.2725	0.67
Mattergen	BaLa(MgSn)2	data_[Ba1La1Mg2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.0711] _cell_length_b [5.0711] _cell_length_c [8.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaLa(MgSn)2] _chemical_formula_sum '[Ba1 La1 Mg2 Sn2]' _cell_volume [187.1330] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 La La1 1 0.0000 0.0000 0.5000 1.0 Mg Mg2 2 0.3333 0.6667 0.3033 1.0 Sn Sn3 2 0.3333 0.6667 0.7225 1.0 ]	4.989	0.043	0.1957	0.43
Mattergen	Sn7(SI3)2	data_[Sn14S4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6630] _cell_length_b [4.4660] _cell_length_c [17.9802] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3600] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sn7(SI3)2] _chemical_formula_sum '[Sn14 S4 I12]' _cell_volume [1096.5523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.1007 0.5000 0.9476 1.0 Sn Sn1 4 0.1251 0.5000 0.4732 1.0 Sn Sn2 4 0.2194 0.0000 0.2786 1.0 Sn Sn3 2 0.0000 0.0000 0.0000 1.0 S S4 4 0.1951 0.0000 0.4195 1.0 I I5 4 0.0532 0.5000 0.2406 1.0 I I6 4 0.1140 0.0000 0.6253 1.0 I I7 4 0.2490 0.0000 0.8808 1.0 ]	5.017	0.091	0.1968	0.91
Mattergen	Rb2NaSnF5	data_[Rb8Na4Sn4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9615] _cell_length_b [17.0456] _cell_length_c [11.0115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2NaSnF5] _chemical_formula_sum '[Rb8 Na4 Sn4 F20]' _cell_volume [743.5606] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1233 0.6753 1.0 Rb Rb1 4 0.0000 0.1412 0.3019 1.0 Na Na2 4 0.0000 0.2233 0.0281 1.0 Sn Sn3 4 0.0000 0.4572 0.4705 1.0 F F4 4 0.0000 0.0910 0.0381 1.0 F F5 4 0.0000 0.2823 0.6514 1.0 F F6 4 0.0000 0.3456 0.3867 1.0 F F7 4 0.0000 0.3507 0.9898 1.0 F F8 4 0.0000 0.4942 0.2822 1.0 ]	3.641	0.082	0.1428	0.82
Mattergen	Pr4Nd2SmY2	data_[Pr8Nd4Sm2Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5812] _cell_length_b [5.1740] _cell_length_c [8.2641] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7543] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr4Nd2SmY2] _chemical_formula_sum '[Pr8 Nd4 Sm2 Y4]' _cell_volume [630.8535] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0548 0.5000 0.3297 1.0 Pr Pr1 4 0.2217 0.0000 0.3304 1.0 Nd Nd2 4 0.1113 0.0000 0.6691 1.0 Sm Sm3 2 0.0000 0.0000 0.0000 1.0 Y Y4 4 0.1672 0.5000 0.9998 1.0 ]	6.214	0.029	0.2437	0.29
Mattergen	CsCe2AgSe5	data_[Cs4Ce8Ag4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.1487] _cell_length_b [8.1487] _cell_length_c [15.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CsCe2AgSe5] _chemical_formula_sum '[Cs4 Ce8 Ag4 Se20]' _cell_volume [1036.6650] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.2500 1.0 Ce Ce1 8 0.1639 0.3361 0.0000 1.0 Ag Ag2 4 0.0000 0.5000 0.2500 1.0 Se Se3 16 0.1434 0.3566 0.6156 1.0 Se Se4 4 0.0000 0.0000 0.0000 1.0 ]	5.868	0.061	0.2302	0.61
Mattergen	HoGa3Cu	data_[Ho2Ga6Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4902] _cell_length_b [5.7296] _cell_length_c [5.6117] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8467] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [HoGa3Cu] _chemical_formula_sum '[Ho2 Ga6 Cu2]' _cell_volume [176.4350] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3451 0.7500 0.3318 1.0 Ga Ga1 4 0.1525 0.5055 0.8238 1.0 Ga Ga2 2 0.4326 0.2500 0.1590 1.0 Cu Cu3 2 0.1375 0.2500 0.4656 1.0 ]	8.238	0.041	0.3231	0.41
Mattergen	CeTlCuS4	data_[Ce2Tl2Cu2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9987] _cell_length_b [5.2613] _cell_length_c [9.5130] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1376] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CeTlCuS4] _chemical_formula_sum '[Ce2 Tl2 Cu2 S8]' _cell_volume [336.4881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.2785 0.7500 0.5602 1.0 Tl Tl1 2 0.2722 0.7500 0.0357 1.0 Cu Cu2 2 0.2498 0.2500 0.3173 1.0 S S3 4 0.0066 0.0475 0.6980 1.0 S S4 2 0.4073 0.2500 0.5630 1.0 S S5 2 0.4591 0.2500 0.1745 1.0 ]	5.293	0.069	0.2076	0.69
Mattergen	Li2MgRh	data_[Li2Mg1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7963] _cell_length_b [3.7963] _cell_length_c [4.2650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2MgRh] _chemical_formula_sum '[Li2 Mg1 Rh1]' _cell_volume [61.4667] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 Rh Rh2 1 0.0000 0.0000 0.5000 1.0 ]	3.812	0.078	0.1495	0.78
Mattergen	SmSn2	data_[Sm4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4905] _cell_length_b [16.6458] _cell_length_c [4.4135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmSn2] _chemical_formula_sum '[Sm4 Sn8]' _cell_volume [329.9011] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0992 0.7500 1.0 Sn Sn1 4 0.0000 0.2513 0.2500 1.0 Sn Sn2 4 0.0000 0.4379 0.7500 1.0 ]	7.807	0.01	0.3062	0.1
Mattergen	BaZnNi	data_[Ba1Zn1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3452] _cell_length_b [4.3452] _cell_length_c [4.6775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BaZnNi] _chemical_formula_sum '[Ba1 Zn1 Ni1]' _cell_volume [76.4846] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Zn Zn1 1 0.6667 0.3333 0.5000 1.0 Ni Ni2 1 0.3333 0.6667 0.5000 1.0 ]	5.676	0.073	0.2226	0.73
Mattergen	Sr2GePd6Pb	data_[Sr4Ge2Pd12Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2348] _cell_length_b [5.6840] _cell_length_c [8.7217] _cell_angle_alpha [90.0000] _cell_angle_beta [131.0782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2GePd6Pb] _chemical_formula_sum '[Sr4 Ge2 Pd12 Pb2]' _cell_volume [457.2125] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2474 0.5000 0.2763 1.0 Ge Ge1 2 0.0000 0.0000 0.0000 1.0 Pd Pd2 8 0.0111 0.2490 0.7762 1.0 Pd Pd3 4 0.2465 0.0000 0.0981 1.0 Pb Pb4 2 0.0000 0.5000 0.5000 1.0 ]	7.944	0.057	0.3116	0.57
Mattergen	BaPOs	data_[Ba2P2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0945] _cell_length_b [4.0945] _cell_length_c [9.8520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaPOs] _chemical_formula_sum '[Ba2 P2 Os2]' _cell_volume [165.1658] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7903 1.0 P P1 2 0.0000 0.5000 0.3802 1.0 Os Os2 2 0.0000 0.0000 0.5000 1.0 ]	7.209	0.052	0.2828	0.52
Mattergen	Rb3Zr(BiTe3)2	data_[Rb6Zr2Bi4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9590] _cell_length_b [13.8078] _cell_length_c [8.8151] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5569] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Zr(BiTe3)2] _chemical_formula_sum '[Rb6 Zr2 Bi4 Te12]' _cell_volume [923.6156] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1728 0.5000 1.0 Rb Rb1 2 0.0000 0.5000 0.5000 1.0 Zr Zr2 2 0.0000 0.0000 0.0000 1.0 Bi Bi3 4 0.0000 0.3342 0.0000 1.0 Te Te4 8 0.2213 0.8431 0.1938 1.0 Te Te5 4 0.2472 0.0000 0.8038 1.0 ]	5.506	0.045	0.216	0.45
Mattergen	Na3Er2MnTe6	data_[Na6Er4Mn2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4498] _cell_length_b [12.9840] _cell_length_c [7.9475] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2219] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Er2MnTe6] _chemical_formula_sum '[Na6 Er4 Mn2 Te12]' _cell_volume [730.1931] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1708 0.5000 1.0 Na Na1 2 0.0000 0.5000 0.5000 1.0 Er Er2 4 0.0000 0.3333 0.0000 1.0 Mn Mn3 2 0.0000 0.0000 0.0000 1.0 Te Te4 8 0.2333 0.1579 0.2240 1.0 Te Te5 4 0.2370 0.0000 0.7813 1.0 ]	5.567	0.045	0.2184	0.45
Mattergen	Cs3KAu	data_[Cs3K1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [5.0780] _cell_length_b [7.3786] _cell_length_c [10.2802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Cs3KAu] _chemical_formula_sum '[Cs3 K1 Au1]' _cell_volume [385.1826] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.2471 1.0 Cs Cs1 1 0.5000 0.5000 0.0000 1.0 K K2 1 0.5000 0.5000 0.5000 1.0 Au Au3 1 0.5000 0.0000 0.0000 1.0 ]	2.737	0.025	0.1074	0.25
Mattergen	Tb4Ho3Cd2	data_[Tb8Ho6Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6597] _cell_length_b [4.8592] _cell_length_c [7.7403] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8740] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4Ho3Cd2] _chemical_formula_sum '[Tb8 Ho6 Cd4]' _cell_volume [521.7264] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0555 0.5000 0.3326 1.0 Tb Tb1 4 0.2209 0.0000 0.3200 1.0 Ho Ho2 4 0.1139 0.0000 0.6741 1.0 Ho Ho3 2 0.0000 0.0000 0.0000 1.0 Cd Cd4 4 0.1655 0.5000 0.9970 1.0 ]	8.627	0.07	0.3384	0.7
Mattergen	RbNi3(CO3)4	data_[Rb3Ni9C12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.5944] _cell_length_b [9.5944] _cell_length_c [8.3516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [RbNi3(CO3)4] _chemical_formula_sum '[Rb3 Ni9 C12 O36]' _cell_volume [665.7817] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1.0 Ni Ni1 9 0.0000 0.5464 0.0000 1.0 C C2 9 0.0000 0.4544 0.5000 1.0 C C3 3 0.0000 0.0000 0.5000 1.0 O O4 18 0.0042 0.2100 0.2144 1.0 O O5 9 0.0000 0.5924 0.5000 1.0 O O6 9 0.0000 0.8647 0.5000 1.0 ]	3.753	0.048	0.1472	0.48
Mattergen	LiGaSnCl6	data_[Li1Ga1Sn1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.4533] _cell_length_b [6.4533] _cell_length_c [6.1269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [LiGaSnCl6] _chemical_formula_sum '[Li1 Ga1 Sn1 Cl6]' _cell_volume [220.9744] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1.0 Ga Ga1 1 0.3333 0.6667 0.5000 1.0 Sn Sn2 1 0.6667 0.3333 0.0000 1.0 Cl Cl3 6 0.0379 0.3513 0.7247 1.0 ]	3.067	0.084	0.1203	0.84
Mattergen	Sm2TmPd	data_[Sm8Tm4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8170] _cell_length_b [12.1243] _cell_length_c [9.6738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm2TmPd] _chemical_formula_sum '[Sm8 Tm4 Pd4]' _cell_volume [447.6911] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.3651 0.5600 1.0 Tm Tm1 4 0.0000 0.0712 0.7500 1.0 Pd Pd2 4 0.0000 0.2389 0.2500 1.0 ]	8.547	0.092	0.3353	0.92
Mattergen	RbLi2YI6	data_[Rb3Li6Y3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.9642] _cell_length_b [7.9642] _cell_length_c [21.8542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [RbLi2YI6] _chemical_formula_sum '[Rb3 Li6 Y3 I18]' _cell_volume [1200.4733] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.1968 1.0 Li Li1 3 0.0000 0.0000 0.4851 1.0 Li Li2 3 0.0000 0.0000 0.9945 1.0 Y Y3 3 0.0000 0.0000 0.6752 1.0 I I4 9 0.0019 0.3262 0.4109 1.0 I I5 9 0.0068 0.5840 0.2523 1.0 ]	3.941	0.052	0.1546	0.52
Mattergen	LiNdDySi	data_[Li4Nd4Dy4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1568] _cell_length_b [7.1568] _cell_length_c [7.1568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNdDySi] _chemical_formula_sum '[Li4 Nd4 Dy4 Si4]' _cell_volume [366.5640] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1.0 Nd Nd1 4 0.2500 0.2500 0.7500 1.0 Dy Dy2 4 0.2500 0.2500 0.2500 1.0 Si Si3 4 0.0000 0.0000 0.0000 1.0 ]	6.193	0.099	0.2429	0.99
Mattergen	K2Ce2RhS6	data_[K4Ce4Rh2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8414] _cell_length_b [11.4785] _cell_length_c [7.9283] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6784] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Ce2RhS6] _chemical_formula_sum '[K4 Ce4 Rh2 S12]' _cell_volume [596.4139] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1716 0.0000 1.0 Ce Ce1 4 0.0000 0.3319 0.5000 1.0 Rh Rh2 2 0.0000 0.0000 0.5000 1.0 S S3 8 0.2178 0.1501 0.6920 1.0 S S4 4 0.2290 0.0000 0.3102 1.0 ]	3.64	0.072	0.1428	0.72
Mattergen	Rb2CuTe2	data_[Rb4Cu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0183] _cell_length_b [8.3289] _cell_length_c [10.8045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb2CuTe2] _chemical_formula_sum '[Rb4 Cu2 Te4]' _cell_volume [361.6040] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.1964 1.0 Cu Cu1 2 0.0000 0.0000 0.0000 1.0 Te Te2 4 0.0000 0.2870 0.5000 1.0 ]	4.497	0.075	0.1764	0.75
Mattergen	TbCu2Bi2(TeO2)2	data_[Tb2Cu4Bi4Te4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9494] _cell_length_b [3.9494] _cell_length_c [26.6886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TbCu2Bi2(TeO2)2] _chemical_formula_sum '[Tb2 Cu4 Bi4 Te4 O8]' _cell_volume [416.2794] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1.0 Cu Cu1 4 0.0000 0.5000 0.2500 1.0 Bi Bi2 4 0.0000 0.0000 0.4062 1.0 Te Te3 4 0.0000 0.0000 0.1848 1.0 O O4 8 0.0000 0.5000 0.0521 1.0 ]	8.163	0.03	0.3202	0.3
Mattergen	LiLa2CuN	data_[Li1La2Cu1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0957] _cell_length_b [5.0957] _cell_length_c [4.0148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLa2CuN] _chemical_formula_sum '[Li1 La2 Cu1 N1]' _cell_volume [104.2473] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1.0 La La1 2 0.0000 0.5000 0.0000 1.0 Cu Cu2 1 0.5000 0.5000 0.5000 1.0 N N3 1 0.0000 0.0000 0.0000 1.0 ]	5.771	0.083	0.2264	0.83
Mattergen	HoSiPd2	data_[Ho4Si4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.3413] _cell_length_b [6.9800] _cell_length_c [5.5392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoSiPd2] _chemical_formula_sum '[Ho4 Si4 Pd8]' _cell_volume [283.8434] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0278 0.7500 0.3555 1.0 Si Si1 4 0.1226 0.2500 0.1452 1.0 Pd Pd2 8 0.1773 0.5509 0.9059 1.0 ]	9.497	0.0	0.3725	0.0
Mattergen	Sr(BiPt)4	data_[Sr2Bi8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [9.3747] _cell_length_b [9.3747] _cell_length_c [5.5972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [Sr(BiPt)4] _chemical_formula_sum '[Sr2 Bi8 Pt8]' _cell_volume [491.9100] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1.0 Bi Bi1 8 0.1200 0.6470 0.4018 1.0 Pt Pt2 8 0.1403 0.7026 0.9006 1.0 ]	11.504	0.096	0.4512	0.96
Mattergen	Ba2CdHg	data_[Ba2Cd1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9945] _cell_length_b [5.9945] _cell_length_c [4.2839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2CdHg] _chemical_formula_sum '[Ba2 Cd1 Hg1]' _cell_volume [153.9363] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.5000 1.0 Cd Cd1 1 0.5000 0.5000 0.0000 1.0 Hg Hg2 1 0.0000 0.0000 0.0000 1.0 ]	6.339	0.005	0.2486	0.05
Mattergen	PrSm2YTe6	data_[Pr3Sm6Y3Te18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.8668] _cell_length_b [7.8668] _cell_length_c [21.4035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [PrSm2YTe6] _chemical_formula_sum '[Pr3 Sm6 Y3 Te18]' _cell_volume [1147.1165] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.8198 1.0 Sm Sm1 3 0.0000 0.0000 0.0096 1.0 Sm Sm2 3 0.0000 0.0000 0.5120 1.0 Y Y3 3 0.0000 0.0000 0.3229 1.0 Te Te4 9 0.0059 0.3177 0.9169 1.0 Te Te5 9 0.0314 0.6733 0.0822 1.0 ]	5.629	0.081	0.2208	0.81

Mattergen

KCuAgSb2

data_[K2Cu2Ag2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7041] _cell_length_b [4.7041] _cell_length_c [11.5984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KCuAgSb2] _chemical_formula_sum '[K2 Cu2 Ag2 Sb4]' _cell_volume [256.6516] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1.0 Cu Cu1 2 0.0000 0.5000 0.2500 1.0 Ag Ag2 2 0.0000 0.5000 0.7500 1.0 Sb Sb3 4 0.0000 0.0000 0.3741 1.0 ]

5.875

0.05

0.2304

0.5

Mattergen

Ba3(CaPb)4

data_[Ba6Ca8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.4131] _cell_length_b [8.5976] _cell_length_c [18.1213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba3(CaPb)4] _chemical_formula_sum '[Ba6 Ca8 Pb8]' _cell_volume [843.3600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1107 1.0 Ba Ba1 2 0.0000 0.5000 0.0000 1.0 Ca Ca2 8 0.0000 0.2081 0.3254 1.0 Pb Pb3 4 0.0000 0.3111 0.5000 1.0 Pb Pb4 4 0.0000 0.5000 0.2110 1.0 ]

5.517

0.011

0.2164

0.11

Mattergen

Sr(LaS2)2

data_[Sr4La8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.8211] _cell_length_b [8.8211] _cell_length_c [8.7928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sr(LaS2)2] _chemical_formula_sum '[Sr4 La8 S16]' _cell_volume [684.1742] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1.0 La La1 8 0.1285 0.2500 0.6250 1.0 S S2 16 0.0754 0.1736 0.3069 1.0 ]

4.793

0.0

0.188

0.0

Mattergen

CeRuC2

data_[Ce4Ru4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.4186] _cell_length_b [5.4527] _cell_length_c [7.8226] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5757] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [CeRuC2] _chemical_formula_sum '[Ce4 Ru4 C8]' _cell_volume [227.9066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.4967 0.4339 0.4958 1.0 Ru Ru1 4 0.0586 0.4264 0.6906 1.0 C C2 4 0.3312 0.1838 0.7828 1.0 C C3 4 0.4801 0.0826 0.9278 1.0 ]

7.729

0.012

0.3032

0.12

Mattergen

Nd2Al3Hg

data_[Nd16Al24Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.7000] _cell_length_b [9.2590] _cell_length_c [16.0746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Nd2Al3Hg] _chemical_formula_sum '[Nd16 Al24 Hg8]' _cell_volume [1146.0177] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2478 0.0000 0.5000 1.0 Nd Nd1 8 0.2500 0.2500 0.2500 1.0 Al Al2 16 0.0000 0.2463 0.0823 1.0 Al Al3 8 0.0000 0.0000 0.1637 1.0 Hg Hg4 8 0.0000 0.0000 0.3330 1.0 ]

6.607

0.025

0.2592

0.25

Mattergen

La8GeIr3Br4

data_[La24Ge3Ir9Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5970] _cell_length_b [8.5970] _cell_length_c [23.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8GeIr3Br4] _chemical_formula_sum '[La24 Ge3 Ir9 Br12]' _cell_volume [1493.7024] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0137 0.5069 0.2690 1.0 La La1 6 0.0000 0.0000 0.2677 1.0 Ge Ge2 3 0.0000 0.0000 0.0000 1.0 Ir Ir3 9 0.0000 0.5000 0.0000 1.0 Br Br4 9 0.0000 0.5000 0.5000 1.0 Br Br5 3 -0.0000 -0.0000 0.5000 1.0 ]

6.937

0.068

0.2721

0.68

Mattergen

LiLaSnHg

data_[Li4La4Sn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4946] _cell_length_b [7.4946] _cell_length_c [7.4946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLaSnHg] _chemical_formula_sum '[Li4 La4 Sn4 Hg4]' _cell_volume [420.9685] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1.0 La La1 4 0.2500 0.2500 0.2500 1.0 Sn Sn2 4 0.0000 0.0000 0.0000 1.0 Hg Hg3 4 0.0000 0.0000 0.5000 1.0 ]

7.339

0.041

0.2879

0.41

Mattergen

ZrTl2Cd

data_[Zr1Tl2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6763] _cell_length_b [4.6763] _cell_length_c [4.3310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrTl2Cd] _chemical_formula_sum '[Zr1 Tl2 Cd1]' _cell_volume [94.7106] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1.0 Tl Tl1 2 0.0000 0.5000 0.0000 1.0 Cd Cd2 1 0.0000 0.0000 0.5000 1.0 ]

10.737

0.065

0.4212

0.65

Mattergen

CsGaGe

data_[Cs1Ga1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3527] _cell_length_b [4.3527] _cell_length_c [6.1961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CsGaGe] _chemical_formula_sum '[Cs1 Ga1 Ge1]' _cell_volume [101.6616] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1.0 Ga Ga1 1 0.3333 0.6667 0.0000 1.0 Ge Ge2 1 0.6667 0.3333 0.0000 1.0 ]

4.496

0.036

0.1764

0.36

Mattergen

Ho5Tl4Zn

data_[Ho5Tl4Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5977] _cell_length_b [3.5977] _cell_length_c [20.2980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho5Tl4Zn] _chemical_formula_sum '[Ho5 Tl4 Zn1]' _cell_volume [262.7189] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.5000 0.5000 0.0851 1.0 Ho Ho1 2 0.5000 0.5000 0.2915 1.0 Ho Ho2 1 0.5000 0.5000 0.5000 1.0 Tl Tl3 2 0.0000 0.0000 0.1880 1.0 Tl Tl4 2 0.0000 0.0000 0.3956 1.0 Zn Zn5 1 0.0000 0.0000 0.0000 1.0 ]

10.793

0.0

0.4234

0.0

Mattergen

KLi2AgF5

data_[K1Li2Ag1F5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8866] _cell_length_b [3.8866] _cell_length_c [7.5311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLi2AgF5] _chemical_formula_sum '[K1 Li2 Ag1 F5]' _cell_volume [113.7601] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1.0 Li Li1 2 0.5000 0.5000 0.2491 1.0 Ag Ag2 1 0.0000 0.0000 0.0000 1.0 F F3 4 0.0000 0.5000 0.1848 1.0 F F4 1 0.5000 0.5000 0.5000 1.0 ]

3.734

0.092

0.1465

0.92

Mattergen

TlNi2SbO6

data_[Tl3Ni6Sb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.3507] _cell_length_b [5.3507] _cell_length_c [14.3115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [TlNi2SbO6] _chemical_formula_sum '[Tl3 Ni6 Sb3 O18]' _cell_volume [354.8400] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.1997 1.0 Ni Ni1 3 0.0000 0.0000 0.4776 1.0 Ni Ni2 3 0.0000 0.0000 0.9870 1.0 Sb Sb3 3 0.0000 0.0000 0.6829 1.0 O O4 9 0.0177 0.3445 0.7447 1.0 O O5 9 0.0330 0.6333 0.2526 1.0 ]

7.574

0.009

0.2971

0.09

Mattergen

ErAl3Cu2

data_[Er4Al12Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.4806] _cell_length_b [7.9930] _cell_length_c [5.3300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErAl3Cu2] _chemical_formula_sum '[Er4 Al12 Cu8]' _cell_volume [403.8982] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3486 0.7500 1.0 Al Al1 8 0.1727 0.2807 0.2500 1.0 Al Al2 4 0.0000 0.0324 0.2500 1.0 Cu Cu3 8 0.2213 0.0000 0.0000 1.0 ]

6.172

0.096

0.2421

0.96

Mattergen

Ca2Tb(SmTe2)3

data_[Ca4Tb2Sm6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5943] _cell_length_b [13.2625] _cell_length_c [7.8347] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1627] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Tb(SmTe2)3] _chemical_formula_sum '[Ca4 Tb2 Sm6 Te12]' _cell_volume [745.3864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3340 0.0000 1.0 Tb Tb1 2 0.0000 0.0000 0.0000 1.0 Sm Sm2 4 0.0000 0.1715 0.5000 1.0 Sm Sm3 2 0.0000 0.5000 0.5000 1.0 Te Te4 8 0.2472 0.8345 0.2438 1.0 Te Te5 4 0.2472 0.0000 0.7493 1.0 ]

6.486

0.037

0.2544

0.37

Mattergen

Y3CoPd

data_[Y6Co2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.7067] _cell_length_b [3.9165] _cell_length_c [8.3021] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8768] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Y3CoPd] _chemical_formula_sum '[Y6 Co2 Pd2]' _cell_volume [238.4857] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0778 0.7500 0.2373 1.0 Y Y1 2 0.3068 0.7500 0.9294 1.0 Y Y2 2 0.3454 0.2500 0.5937 1.0 Co Co3 2 0.0581 0.7500 0.5773 1.0 Pd Pd4 2 0.3592 0.2500 0.2035 1.0 ]

6.017

0.025

0.236

0.25

Mattergen

Mg3AgPd2

data_[Mg3Ag1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1935] _cell_length_b [3.1935] _cell_length_c [10.0120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg3AgPd2] _chemical_formula_sum '[Mg3 Ag1 Pd2]' _cell_volume [102.1100] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.3178 1.0 Mg Mg1 1 0.0000 0.0000 0.0000 1.0 Ag Ag2 1 0.5000 0.5000 0.5000 1.0 Pd Pd3 2 0.5000 0.5000 0.1606 1.0 ]

6.401

0.049

0.2511

0.49

Mattergen

Nd2MgZn3Pt4

data_[Nd2Mg1Zn3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1565] _cell_length_b [4.1565] _cell_length_c [11.3315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2MgZn3Pt4] _chemical_formula_sum '[Nd2 Mg1 Zn3 Pt4]' _cell_volume [195.7714] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.7632 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 Zn Zn2 2 0.0000 0.5000 0.1303 1.0 Zn Zn3 1 0.0000 0.0000 0.5000 1.0 Pt Pt4 2 0.0000 0.5000 0.3523 1.0 Pt Pt5 1 0.0000 0.0000 0.0000 1.0 Pt Pt6 1 0.5000 0.5000 0.0000 1.0 ]

10.936

0.045

0.429

0.45

Mattergen

Na2O

data_[Na4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.1116] _cell_length_b [5.4035] _cell_length_c [3.6888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Na2O] _chemical_formula_sum '[Na4 O2]' _cell_volume [101.8884] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1750 0.7963 0.5000 1.0 O O1 2 0.0000 0.0000 0.0000 1.0 ]

2.02

0.038

0.0792

0.38

Mattergen

Sr3In8Sn3

data_[Sr6In16Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0222] _cell_length_b [11.4907] _cell_length_c [14.4858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr3In8Sn3] _chemical_formula_sum '[Sr6 In16 Sn6]' _cell_volume [835.9461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.1888 1.0 Sr Sr1 2 0.0000 0.0000 0.5000 1.0 In In2 8 0.0000 0.2747 0.3529 1.0 In In3 8 0.0000 0.3724 0.1602 1.0 Sn Sn4 4 0.0000 0.1997 0.0000 1.0 Sn Sn5 2 0.0000 0.5000 0.5000 1.0 ]

6.108

0.029

0.2396

0.29

Mattergen

Ca2Cu4As3Au

data_[Ca2Cu4As3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1482] _cell_length_b [4.1482] _cell_length_c [10.4664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Cu4As3Au] _chemical_formula_sum '[Ca2 Cu4 As3 Au1]' _cell_volume [180.0978] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7583 1.0 Cu Cu1 2 0.0000 0.5000 0.3571 1.0 Cu Cu2 1 0.0000 0.0000 0.0000 1.0 Cu Cu3 1 0.5000 0.5000 0.0000 1.0 As As4 2 0.0000 0.5000 0.1330 1.0 As As5 1 0.0000 0.0000 0.5000 1.0 Au Au6 1 0.5000 0.5000 0.5000 1.0 ]

6.971

0.041

0.2734

0.41

Mattergen

BaEuBr4

data_[Ba4Eu4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0177] _cell_length_b [14.1435] _cell_length_c [7.5593] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8859] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaEuBr4] _chemical_formula_sum '[Ba4 Eu4 Br16]' _cell_volume [878.5652] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3647 0.2500 1.0 Eu Eu1 4 0.0000 0.0105 0.7500 1.0 Br Br2 8 0.1098 0.8290 0.0663 1.0 Br Br3 8 0.2056 0.5584 0.2646 1.0 ]

4.603

0.041

0.1806

0.41

Mattergen

Yb

data_[Yb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8790] _cell_length_b [3.8790] _cell_length_c [28.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Yb] _chemical_formula_sum '[Yb9]' _cell_volume [369.1274] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 6 0.0000 0.0000 0.2224 1.0 Yb Yb1 3 0.0000 0.0000 0.0000 1.0 ]

7.006

0.0

0.2748

0.0

Mattergen

CrCuNi2

data_[Cr1Cu1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.5161] _cell_length_b [3.4952] _cell_length_c [5.1117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrCuNi2] _chemical_formula_sum '[Cr1 Cu1 Ni2]' _cell_volume [44.9540] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 Ni Ni2 2 0.0000 0.0000 0.2453 1.0 ]

8.604

0.084

0.3375

0.84

Mattergen

Tm8Tl2Bi

data_[Tm16Tl4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.9382] _cell_length_b [4.8997] _cell_length_c [8.0524] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3091] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm8Tl2Bi] _chemical_formula_sum '[Tm16 Tl4 Bi2]' _cell_volume [622.6037] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0543 0.0000 0.7209 1.0 Tm Tm1 4 0.0924 0.5000 0.4553 1.0 Tm Tm2 4 0.1474 0.0000 0.2095 1.0 Tm Tm3 4 0.1808 0.5000 0.9365 1.0 Tl Tl4 4 0.2245 0.0000 0.6483 1.0 Bi Bi5 2 0.0000 0.5000 0.0000 1.0 ]

10.504

0.075

0.412

0.75

Mattergen

RbInGe2F6

data_[Rb4In4Ge8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0834] _cell_length_b [12.9302] _cell_length_c [7.2230] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7172] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbInGe2F6] _chemical_formula_sum '[Rb4 In4 Ge8 F24]' _cell_volume [847.3819] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1293 0.2500 1.0 In In1 4 0.0000 0.3796 0.7500 1.0 Ge Ge2 8 0.2321 0.3852 0.2651 1.0 F F3 8 0.0977 0.3279 0.0858 1.0 F F4 8 0.1365 0.0697 0.9100 1.0 F F5 8 0.1782 0.2484 0.6938 1.0 ]

3.602

0.057

0.1413

0.57

Mattergen

Na2ErF6

data_[Na2Er1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.8004] _cell_length_b [5.8004] _cell_length_c [4.7609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Na2ErF6] _chemical_formula_sum '[Na2 Er1 F6]' _cell_volume [138.7174] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.5000 1.0 Er Er1 1 0.0000 0.0000 0.0000 1.0 F F2 6 0.0000 0.3107 0.2553 1.0 ]

3.917

0.093

0.1536

0.93

Mattergen

Lu2ZnNi

data_[Lu8Zn4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7700] _cell_length_b [6.7700] _cell_length_c [6.7700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Lu2ZnNi] _chemical_formula_sum '[Lu8 Zn4 Ni4]' _cell_volume [310.2923] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 8 0.2500 0.2500 0.2500 1.0 Zn Zn1 4 0.0000 0.0000 0.0000 1.0 Ni Ni2 4 0.0000 0.0000 0.5000 1.0 ]

10.147

0.039

0.398

0.39

Mattergen

RbNa2TiF8

data_[Rb1Na2Ti1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9164] _cell_length_b [5.1732] _cell_length_c [7.6736] _cell_angle_alpha [91.6952] _cell_angle_beta [95.3373] _cell_angle_gamma [90.0601] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbNa2TiF8] _chemical_formula_sum '[Rb1 Na2 Ti1 F8]' _cell_volume [194.2319] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1.0 Na Na1 2 0.4947 0.4991 0.2149 1.0 Ti Ti2 1 0.0000 0.0000 0.0000 1.0 F F3 2 0.1808 0.8105 0.8317 1.0 F F4 2 0.2381 0.8701 0.1859 1.0 F F5 2 0.2430 0.2809 0.9828 1.0 F F6 2 0.3009 0.4646 0.4900 1.0 ]

2.832

0.031

0.1111

0.31

Mattergen

Ba3SrCl8

data_[Ba6Sr2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.3293] _cell_length_b [7.3293] _cell_length_c [14.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba3SrCl8] _chemical_formula_sum '[Ba6 Sr2 Cl16]' _cell_volume [787.5521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1.0 Ba Ba1 2 0.0000 0.0000 0.5000 1.0 Sr Sr2 2 0.0000 0.0000 0.0000 1.0 Cl Cl3 16 0.2439 0.2439 0.1222 1.0 ]

3.303

0.006

0.1296

0.06

Mattergen

PrYZnPt

data_[Pr4Y4Zn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2160] _cell_length_b [7.2160] _cell_length_c [7.2160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrYZnPt] _chemical_formula_sum '[Pr4 Y4 Zn4 Pt4]' _cell_volume [375.7352] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1.0 Y Y1 4 0.0000 0.0000 0.0000 1.0 Zn Zn2 4 0.2500 0.2500 0.2500 1.0 Pt Pt3 4 0.2500 0.2500 0.7500 1.0 ]

8.668

0.086

0.34

0.86

Mattergen

Tb4SmMgS8

data_[Tb12Sm3Mg3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.0239] _cell_length_b [8.0239] _cell_length_c [19.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb4SmMgS8] _chemical_formula_sum '[Tb12 Sm3 Mg3 S24]' _cell_volume [1099.3015] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 9 0.0078 0.5039 0.5010 1.0 Tb Tb1 3 0.0000 0.0000 0.3746 1.0 Sm Sm2 3 0.0000 0.0000 0.9972 1.0 Mg Mg3 3 0.0000 0.0000 0.6248 1.0 S S4 9 0.0192 0.5096 0.7543 1.0 S S5 9 0.1699 0.3399 0.5809 1.0 S S6 3 0.0000 0.0000 0.2414 1.0 S S7 3 0.0000 0.0000 0.7533 1.0 ]

4.835

0.089

0.1897

0.89

Mattergen

Hf3(AlCu2)2

data_[Hf3Al2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4564] _cell_length_b [4.4564] _cell_length_c [8.2459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Hf3(AlCu2)2] _chemical_formula_sum '[Hf3 Al2 Cu4]' _cell_volume [141.8194] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.3333 0.6667 0.4081 1.0 Hf Hf1 1 0.0000 0.0000 0.0000 1.0 Al Al2 2 0.3333 0.6667 0.7773 1.0 Cu Cu3 2 0.0000 0.0000 0.3412 1.0 Cu Cu4 2 0.3333 0.6667 0.0827 1.0 ]

9.878

0.098

0.3875

0.98

Mattergen

K4Ag3AuBr12

data_[K8Ag6Au2Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [10.8745] _cell_length_b [10.8745] _cell_length_c [10.8745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4Ag3AuBr12] _chemical_formula_sum '[K8 Ag6 Au2 Br24]' _cell_volume [1285.9473] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1.0 Ag Ag1 6 0.0000 0.0000 0.5000 1.0 Au Au2 2 0.0000 0.0000 0.0000 1.0 Br Br3 12 0.0000 0.0000 0.2441 1.0 Br Br4 12 0.0000 0.2500 0.5000 1.0 ]

4.225

0.027

0.1657

0.27

Mattergen

NdMnFeP2

data_[Nd2Mn2Fe2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9052] _cell_length_b [3.9052] _cell_length_c [9.9590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NdMnFeP2] _chemical_formula_sum '[Nd2 Mn2 Fe2 P4]' _cell_volume [151.8822] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1.0 Mn Mn1 2 0.0000 0.5000 0.7500 1.0 Fe Fe2 2 0.0000 0.5000 0.2500 1.0 P P3 4 0.0000 0.0000 0.3557 1.0 ]

6.931

0.011

0.2719

0.11

Mattergen

Y2AlNi2

data_[Y4Al2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1878] _cell_length_b [5.4028] _cell_length_c [8.3884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y2AlNi2] _chemical_formula_sum '[Y4 Al2 Ni4]' _cell_volume [189.7936] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.2012 1.0 Al Al1 2 0.0000 0.0000 0.0000 1.0 Ni Ni2 4 0.0000 0.2352 0.5000 1.0 ]

5.638

0.0

0.2212

0.0

Mattergen

TiMnCoSi

data_[Ti4Mn4Co4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7218] _cell_length_b [5.7218] _cell_length_c [5.7218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiMnCoSi] _chemical_formula_sum '[Ti4 Mn4 Co4 Si4]' _cell_volume [187.3215] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.2500 1.0 Mn Mn1 4 0.0000 0.0000 0.5000 1.0 Co Co2 4 0.0000 0.0000 0.0000 1.0 Si Si3 4 0.2500 0.2500 0.7500 1.0 ]

6.731

0.0

0.264

0.0

Mattergen

K2Pd2RhO6

data_[K4Pd4Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6657] _cell_length_b [9.3927] _cell_length_c [6.3190] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4154] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Pd2RhO6] _chemical_formula_sum '[K4 Pd4 Rh2 O12]' _cell_volume [320.8579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1707 0.0000 1.0 Pd Pd1 4 0.0000 0.3349 0.5000 1.0 Rh Rh2 2 0.0000 0.0000 0.5000 1.0 O O3 8 0.2132 0.1674 0.6661 1.0 O O4 4 0.2317 0.5000 0.6651 1.0 ]

5.071

0.031

0.1989

0.31

Mattergen

Ba2HoAuO6

data_[Ba8Ho4Au4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4727] _cell_length_b [8.4727] _cell_length_c [8.4727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2HoAuO6] _chemical_formula_sum '[Ba8 Ho4 Au4 O24]' _cell_volume [608.2372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1.0 Ho Ho1 4 0.0000 0.0000 0.5000 1.0 Au Au2 4 0.0000 0.0000 0.0000 1.0 O O3 24 0.0000 0.0000 0.2400 1.0 ]

8.0

0.0

0.3138

0.0

Mattergen

Sr3Ca(SnO3)4

data_[Sr3Ca1Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.7477] _cell_length_b [8.1437] _cell_length_c [5.8027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0492] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Sr3Ca(SnO3)4] _chemical_formula_sum '[Sr3 Ca1 Sn4 O12]' _cell_volume [271.6107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0092 0.5000 0.0370 1.0 Sr Sr1 1 0.4921 0.5000 0.5306 1.0 Sr Sr2 1 0.9945 0.0000 0.9673 1.0 Ca Ca3 1 0.5105 0.0000 0.4533 1.0 Sn Sn4 2 0.0009 0.2473 0.5004 1.0 Sn Sn5 2 0.4996 0.2477 0.9985 1.0 O O6 2 0.2079 0.2896 0.7903 1.0 O O7 2 0.2871 0.2911 0.2855 1.0 O O8 2 0.7048 0.1998 0.7056 1.0 O O9 2 0.7847 0.2063 0.2162 1.0 O O10 1 0.0983 0.0000 0.5187 1.0 O O11 1 0.4234 0.0000 0.0377 1.0 O O12 1 0.5777 0.5000 0.9781 1.0 O O13 1 0.9240 0.5000 0.4844 1.0 ]

5.929

0.01

0.2326

0.1

Mattergen

K3Tb2BiS6

data_[K6Tb4Bi2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1119] _cell_length_b [12.3180] _cell_length_c [7.7459] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Tb2BiS6] _chemical_formula_sum '[K6 Tb4 Bi2 S12]' _cell_volume [646.0227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1644 0.5000 1.0 K K1 2 0.0000 0.5000 0.5000 1.0 Tb Tb2 4 0.0000 0.3331 0.0000 1.0 Bi Bi3 2 0.0000 0.0000 0.0000 1.0 S S4 8 0.2388 0.1704 0.2049 1.0 S S5 4 0.2272 0.5000 0.2044 1.0 ]

4.3

0.0

0.1687

0.0

Mattergen

KCr2InO8

data_[K3Cr6In3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2870] _cell_length_b [5.2870] _cell_length_c [23.5670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KCr2InO8] _chemical_formula_sum '[K3 Cr6 In3 O24]' _cell_volume [570.4876] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 0.0000 0.5000 1.0 Cr Cr1 6 0.0000 0.0000 0.2564 1.0 In In2 3 0.0000 0.0000 0.0000 1.0 O O3 18 0.0179 0.6380 0.3880 1.0 O O4 6 0.0000 0.0000 0.1873 1.0 ]

3.37

0.0

0.1322

0.0

Mattergen

Ca5AgO6

data_[Ca10Ag2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0061] _cell_length_b [10.0917] _cell_length_c [6.0046] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9555] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca5AgO6] _chemical_formula_sum '[Ca10 Ag2 O12]' _cell_volume [337.5584] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1615 0.5000 1.0 Ca Ca1 4 0.0000 0.3356 0.0000 1.0 Ca Ca2 2 0.0000 0.5000 0.5000 1.0 Ag Ag3 2 0.0000 0.0000 0.0000 1.0 O O4 8 0.2467 0.1684 0.2484 1.0 O O5 4 0.2333 0.5000 0.2694 1.0 ]

3.977

0.037

0.156

0.37

Mattergen

DyNi8Rh3

data_[Dy1Ni8Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7523] _cell_length_b [4.7523] _cell_length_c [7.7587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [DyNi8Rh3] _chemical_formula_sum '[Dy1 Ni8 Rh3]' _cell_volume [151.7464] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.4348 1.0 Ni Ni1 3 0.1653 0.3306 0.7568 1.0 Ni Ni2 3 0.5027 0.0054 0.2403 1.0 Ni Ni3 1 0.3333 0.6667 0.0022 1.0 Ni Ni4 1 0.3333 0.6667 0.5029 1.0 Rh Rh5 1 0.0000 0.0000 0.0510 1.0 Rh Rh6 1 0.6667 0.3333 0.5793 1.0 Rh Rh7 1 0.6667 0.3333 0.9381 1.0 ]

10.295

0.087

0.4038

0.87

Mattergen

Sc3ZnGa3Ge2

data_[Sc3Zn1Ga3Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9047] _cell_length_b [6.9047] _cell_length_c [3.9337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Sc3ZnGa3Ge2] _chemical_formula_sum '[Sc3 Zn1 Ga3 Ge2]' _cell_volume [162.4107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.6039 0.0000 1.0 Zn Zn1 1 0.0000 0.0000 0.0000 1.0 Ga Ga2 3 0.0000 0.2524 0.5000 1.0 Ge Ge3 2 0.3333 0.6667 0.5000 1.0 ]

5.672

0.08

0.2225

0.8

Mattergen

Er4AlCu

data_[Er16Al4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6546] _cell_length_b [13.4437] _cell_length_c [5.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Er4AlCu] _chemical_formula_sum '[Er16 Al4 Cu4]' _cell_volume [606.8991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1154 0.1820 0.0672 1.0 Er Er1 8 0.2053 0.4236 0.3446 1.0 Al Al2 4 0.0000 0.3782 0.7500 1.0 Cu Cu3 4 0.0000 0.0003 0.2500 1.0 ]

8.313

0.096

0.3261

0.96

Mattergen

La3CdIr

data_[La6Cd2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.8932] _cell_length_b [7.3135] _cell_length_c [8.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [La3CdIr] _chemical_formula_sum '[La6 Cd2 Ir2]' _cell_volume [315.2366] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2509 0.3467 1.0 La La1 2 0.0000 0.0000 0.9265 1.0 Cd Cd2 2 0.0000 0.5000 0.8267 1.0 Ir Ir3 2 0.0000 0.0000 0.6068 1.0 ]

7.6

0.073

0.2981

0.73

Mattergen

Tb2AgGe2

data_[Tb8Ag4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9593] _cell_length_b [4.3703] _cell_length_c [10.3525] _cell_angle_alpha [90.0000] _cell_angle_beta [117.6317] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2AgGe2] _chemical_formula_sum '[Tb8 Ag4 Ge8]' _cell_volume [439.2866] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0005 0.0000 0.3220 1.0 Tb Tb1 4 0.1852 0.0000 0.1006 1.0 Ag Ag2 4 0.2191 0.5000 0.3574 1.0 Ge Ge3 4 0.0310 0.5000 0.8899 1.0 Ge Ge4 4 0.1320 0.5000 0.5745 1.0 ]

8.634

0.063

0.3387

0.63

Mattergen

PrSc(CuSi)2

data_[Pr1Sc1Cu2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1845] _cell_length_b [4.1845] _cell_length_c [7.2210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PrSc(CuSi)2] _chemical_formula_sum '[Pr1 Sc1 Cu2 Si2]' _cell_volume [109.5018] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1.0 Sc Sc1 1 0.0000 0.0000 0.5000 1.0 Cu Cu2 2 0.3333 0.6667 0.3075 1.0 Si Si3 2 0.3333 0.6667 0.7185 1.0 ]

5.598

0.0

0.2196

0.0

Mattergen

Ca2Zn3HgAu4

data_[Ca2Zn3Hg1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4538] _cell_length_b [4.4538] _cell_length_c [11.0653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Zn3HgAu4] _chemical_formula_sum '[Ca2 Zn3 Hg1 Au4]' _cell_volume [219.4912] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7606 1.0 Zn Zn1 2 0.0000 0.5000 0.1216 1.0 Zn Zn2 1 0.0000 0.0000 0.5000 1.0 Hg Hg3 1 0.5000 0.5000 0.5000 1.0 Au Au4 2 0.0000 0.5000 0.3482 1.0 Au Au5 1 0.0000 0.0000 0.0000 1.0 Au Au6 1 0.5000 0.5000 0.0000 1.0 ]

9.569

0.064

0.3753

0.64

Mattergen

Sc2Ta(TiN2)3

data_[Sc4Ta2Ti6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3467] _cell_length_b [9.2532] _cell_length_c [5.3272] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6886] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2Ta(TiN2)3] _chemical_formula_sum '[Sc4 Ta2 Ti6 N12]' _cell_volume [248.1496] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.3336 0.0000 1.0 Ta Ta1 2 0.0000 0.0000 0.0000 1.0 Ti Ti2 4 0.0000 0.1706 0.5000 1.0 Ti Ti3 2 0.0000 0.5000 0.5000 1.0 N N4 8 0.2493 0.3351 0.7434 1.0 N N5 4 0.2419 0.0000 0.7384 1.0 ]

6.672

0.042

0.2617

0.42

Mattergen

Ce4PbAu

data_[Ce16Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0569] _cell_length_b [13.0124] _cell_length_c [5.8170] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0147] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ce4PbAu] _chemical_formula_sum '[Ce16 Pb4 Au4]' _cell_volume [635.5584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.1216 0.1927 0.1635 1.0 Ce Ce1 8 0.2124 0.3920 0.3708 1.0 Pb Pb2 4 0.0000 0.3837 0.7500 1.0 Au Au3 4 0.0000 0.0302 0.7500 1.0 ]

10.081

0.066

0.3954

0.66

Mattergen

Tb2GaPPt6

data_[Tb4Ga2P2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.5647] _cell_length_b [8.5685] _cell_length_c [8.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Tb2GaPPt6] _chemical_formula_sum '[Tb4 Ga2 P2 Pt12]' _cell_volume [389.0403] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2356 0.2689 1.0 Ga Ga1 2 0.0000 0.5000 0.7179 1.0 P P2 2 0.0000 0.0000 0.7589 1.0 Pt Pt3 4 0.0000 0.2455 0.8812 1.0 Pt Pt4 4 0.2473 0.5000 0.4651 1.0 Pt Pt5 4 0.2497 0.0000 0.0165 1.0 ]

13.565

0.078

0.5321

0.78

Mattergen

K2DyYS4

data_[K2Dy1Y1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0224] _cell_length_b [4.0543] _cell_length_c [7.7339] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6023] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2DyYS4] _chemical_formula_sum '[K2 Dy1 Y1 S4]' _cell_volume [209.8779] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.5000 1.0 K K1 1 0.5000 0.0000 0.5000 1.0 Y Y2 1 0.0000 0.0000 0.0000 1.0 Dy Dy3 1 0.5000 0.5000 0.0000 1.0 S S4 2 0.2343 0.5000 0.2019 1.0 S S5 2 0.2666 0.0000 0.7983 1.0 ]

3.623

0.0

0.1421

0.0

Mattergen

Tm4In5Cu2

data_[Tm4In5Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6604] _cell_length_b [3.5122] _cell_length_c [9.4688] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1217] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm4In5Cu2] _chemical_formula_sum '[Tm4 In5 Cu2]' _cell_volume [254.0974] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.1886 0.5000 0.8523 1.0 Tm Tm1 2 0.2198 0.5000 0.4342 1.0 In In2 2 0.1598 0.0000 0.1447 1.0 In In3 2 0.4543 0.0000 0.6701 1.0 In In4 1 0.5000 0.0000 0.0000 1.0 Cu Cu5 2 0.0703 0.0000 0.6287 1.0 ]

8.998

0.033

0.3529

0.33

Mattergen

NdEr3Co

data_[Nd1Er3Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2576] _cell_length_b [5.2576] _cell_length_c [5.2576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NdEr3Co] _chemical_formula_sum '[Nd1 Er3 Co1]' _cell_volume [145.3334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.5000 1.0 Er Er1 3 0.0000 0.0000 0.5000 1.0 Co Co2 1 0.0000 0.0000 0.0000 1.0 ]

8.055

0.093

0.316

0.93

Mattergen

CeErCo4

data_[Ce4Er4Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0810] _cell_length_b [7.0810] _cell_length_c [7.0810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeErCo4] _chemical_formula_sum '[Ce4 Er4 Co16]' _cell_volume [355.0468] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.2500 1.0 Er Er1 4 0.0000 0.0000 0.0000 1.0 Co Co2 16 0.1254 0.1254 0.6254 1.0 ]

10.16

0.028

0.3985

0.28

Mattergen

NaTmAs2O7

data_[Na2Tm2As4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.2076] _cell_length_b [9.1769] _cell_length_c [4.9941] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2505] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NaTmAs2O7] _chemical_formula_sum '[Na2 Tm2 As4 O14]' _cell_volume [322.8016] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.2476 0.0000 1.0 Tm Tm1 2 0.0000 0.6324 0.0000 1.0 As As2 4 0.2113 0.9622 0.4141 1.0 O O3 4 0.1271 0.4514 0.2848 1.0 O O4 4 0.1706 0.7987 0.2550 1.0 O O5 4 0.2445 0.5966 0.7993 1.0 O O6 2 0.0000 0.0352 0.5000 1.0 ]

4.668

0.002

0.1831

0.02

Mattergen

Rb2ZrInI6

data_[Rb12Zr6In6I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3907] _cell_length_b [8.3907] _cell_length_c [50.1121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2ZrInI6] _chemical_formula_sum '[Rb12 Zr6 In6 I36]' _cell_volume [3055.4383] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.1415 1.0 Rb Rb1 6 0.0000 0.0000 0.3102 1.0 Zr Zr2 3 -0.0000 -0.0000 0.5000 1.0 Zr Zr3 3 0.0000 0.0000 0.0000 1.0 In In4 6 0.0000 0.0000 0.4177 1.0 I I5 18 0.0045 0.5022 0.1321 1.0 I I6 18 0.0071 0.5036 0.7009 1.0 ]

3.712

0.08

0.1456

0.8

Mattergen

SrB2IrRh

data_[Sr2B4Ir2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9232] _cell_length_b [3.9232] _cell_length_c [10.6421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrB2IrRh] _chemical_formula_sum '[Sr2 B4 Ir2 Rh2]' _cell_volume [163.7997] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1.0 B B1 4 0.0000 0.0000 0.3263 1.0 Ir Ir2 2 0.0000 0.5000 0.2500 1.0 Rh Rh3 2 0.0000 0.5000 0.7500 1.0 ]

8.199

0.051

0.3216

0.51

Mattergen

PrBiPt4

data_[Pr4Bi4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8039] _cell_length_b [7.8039] _cell_length_c [7.8039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrBiPt4] _chemical_formula_sum '[Pr4 Bi4 Pt16]' _cell_volume [475.2595] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.7500 1.0 Bi Bi1 4 0.0000 0.0000 0.0000 1.0 Pt Pt2 16 0.1249 0.1249 0.3751 1.0 ]

15.796

0.054

0.6196

0.54

Mattergen

CdHg

data_[Cd4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.9510] _cell_length_b [5.9510] _cell_length_c [5.9969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [CdHg] _chemical_formula_sum '[Cd4 Hg4]' _cell_volume [212.3761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1936 0.1936 0.5000 1.0 Hg Hg1 4 0.1945 0.1945 0.0000 1.0 ]

9.789

0.033

0.384

0.33

Mattergen

InAgHgCl4

data_[In4Ag4Hg4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5181] _cell_length_b [7.7187] _cell_length_c [10.6324] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5825] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [InAgHgCl4] _chemical_formula_sum '[In4 Ag4 Hg4 Cl16]' _cell_volume [926.6276] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0931 0.5000 0.3069 1.0 Ag Ag1 4 0.0148 0.0000 0.8754 1.0 Hg Hg2 4 0.2143 0.0000 0.1354 1.0 Cl Cl3 8 0.0460 0.2605 0.7343 1.0 Cl Cl4 4 0.1706 0.5000 0.1394 1.0 Cl Cl5 4 0.2369 0.5000 0.5423 1.0 ]

4.051

0.048

0.1589

0.48

Mattergen

SrCa3Zn8

data_[Sr3Ca9Zn24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.5500] _cell_length_b [5.5500] _cell_length_c [28.5195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrCa3Zn8] _chemical_formula_sum '[Sr3 Ca9 Zn24]' _cell_volume [760.7875] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.1248 1.0 Ca Ca1 3 0.0000 0.0000 0.5008 1.0 Ca Ca2 3 0.0000 0.0000 0.6256 1.0 Ca Ca3 3 0.0000 0.0000 0.9988 1.0 Zn Zn4 9 0.0022 0.5011 0.5638 1.0 Zn Zn5 9 0.1676 0.3352 0.3945 1.0 Zn Zn6 3 0.0000 0.0000 0.3116 1.0 Zn Zn7 3 0.0000 0.0000 0.8135 1.0 ]

4.787

0.06

0.1878

0.6

Mattergen

Rb3Dy3HoTe8

data_[Rb9Dy9Ho3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8106] _cell_length_b [8.8106] _cell_length_c [26.5348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Dy3HoTe8] _chemical_formula_sum '[Rb9 Dy9 Ho3 Te24]' _cell_volume [1783.8599] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1.0 Dy Dy1 9 0.0000 0.5000 0.0000 1.0 Ho Ho2 3 0.0000 0.0000 0.0000 1.0 Te Te3 18 0.0012 0.5006 0.2670 1.0 Te Te4 6 0.0000 0.0000 0.2666 1.0 ]

5.389

0.028

0.2114

0.28

Mattergen

HoPPd

data_[Ho4P4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8955] _cell_length_b [4.0035] _cell_length_c [7.7437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoPPd] _chemical_formula_sum '[Ho4 P4 Pd4]' _cell_volume [213.7724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0289 0.2500 0.3132 1.0 P P1 4 0.2474 0.7500 0.1227 1.0 Pd Pd2 4 0.1483 0.2500 0.9385 1.0 ]

9.394

0.0

0.3685

0.0

Mattergen

Li3Ce3AlSe8

data_[Li6Ce6Al2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4191] _cell_length_b [8.3591] _cell_length_c [6.7665] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1620] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Ce3AlSe8] _chemical_formula_sum '[Li6 Ce6 Al2 Se16]' _cell_volume [758.8520] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.5000 1.0 Li Li1 2 0.0000 0.0000 0.0000 1.0 Ce Ce2 4 0.2500 0.2500 0.0000 1.0 Ce Ce3 2 0.0000 0.5000 0.5000 1.0 Al Al4 2 0.0000 0.0000 0.5000 1.0 Se Se5 8 0.0791 0.2211 0.7199 1.0 Se Se6 4 0.1655 0.0000 0.2576 1.0 Se Se7 4 0.1723 0.5000 0.2503 1.0 ]

4.813

0.095

0.1888

0.95

Mattergen

Sm2TlN

data_[Sm6Tl3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6477] _cell_length_b [3.6477] _cell_length_c [24.2796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2TlN] _chemical_formula_sum '[Sm6 Tl3 N3]' _cell_volume [279.7750] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.2233 1.0 Tl Tl1 3 0.0000 0.0000 0.0000 1.0 N N2 3 -0.0000 -0.0000 0.5000 1.0 ]

9.243

0.066

0.3626

0.66

Mattergen

PrCdAg

data_[Pr3Cd3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1047] _cell_length_b [8.1047] _cell_length_c [4.0286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [PrCdAg] _chemical_formula_sum '[Pr3 Cd3 Ag3]' _cell_volume [229.1742] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.5944 0.0000 1.0 Cd Cd1 3 0.0000 0.2615 0.5000 1.0 Ag Ag2 2 0.3333 0.6667 0.5000 1.0 Ag Ag3 1 0.0000 0.0000 0.0000 1.0 ]

7.851

0.0

0.308

0.0

Mattergen

RbTlS2

data_[Rb1Tl1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4860] _cell_length_b [5.3062] _cell_length_c [5.9992] _cell_angle_alpha [83.4378] _cell_angle_beta [70.5845] _cell_angle_gamma [88.2656] _symmetry_Int_Tables_number [1] _chemical_formula_structural [RbTlS2] _chemical_formula_sum '[Rb1 Tl1 S2]' _cell_volume [133.7944] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.7101 0.5400 0.5599 1.0 Tl Tl1 1 0.0235 0.0135 0.0259 1.0 S S2 1 0.2449 0.0789 0.4651 1.0 S S3 1 0.4486 0.3364 0.1560 1.0 ]

4.393

0.069

0.1723

0.69

Mattergen

MoOF3

data_[Mo4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.8403] _cell_length_b [5.6375] _cell_length_c [5.5846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MoOF3] _chemical_formula_sum '[Mo4 O4 F12]' _cell_volume [278.3226] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.2236 0.2500 1.0 O O1 4 0.0000 0.0000 0.0000 1.0 F F2 8 0.2112 0.2835 0.2500 1.0 F F3 4 0.0000 0.5000 0.0000 1.0 ]

4.032

0.066

0.1582

0.66

Mattergen

Tl(AgSe)3

data_[Tl6Ag18Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.4786] _cell_length_b [7.4786] _cell_length_c [22.6483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tl(AgSe)3] _chemical_formula_sum '[Tl6 Ag18 Se18]' _cell_volume [1097.0123] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 6 0.0000 0.0000 0.3338 1.0 Ag Ag1 18 0.0029 0.3276 0.1294 1.0 Se Se2 18 0.0040 0.3450 0.9174 1.0 ]

6.947

0.067

0.2725

0.67

Mattergen

BaLa(MgSn)2

data_[Ba1La1Mg2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.0711] _cell_length_b [5.0711] _cell_length_c [8.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaLa(MgSn)2] _chemical_formula_sum '[Ba1 La1 Mg2 Sn2]' _cell_volume [187.1330] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 La La1 1 0.0000 0.0000 0.5000 1.0 Mg Mg2 2 0.3333 0.6667 0.3033 1.0 Sn Sn3 2 0.3333 0.6667 0.7225 1.0 ]

4.989

0.043

0.1957

0.43

Mattergen

Sn7(SI3)2

data_[Sn14S4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6630] _cell_length_b [4.4660] _cell_length_c [17.9802] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3600] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sn7(SI3)2] _chemical_formula_sum '[Sn14 S4 I12]' _cell_volume [1096.5523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.1007 0.5000 0.9476 1.0 Sn Sn1 4 0.1251 0.5000 0.4732 1.0 Sn Sn2 4 0.2194 0.0000 0.2786 1.0 Sn Sn3 2 0.0000 0.0000 0.0000 1.0 S S4 4 0.1951 0.0000 0.4195 1.0 I I5 4 0.0532 0.5000 0.2406 1.0 I I6 4 0.1140 0.0000 0.6253 1.0 I I7 4 0.2490 0.0000 0.8808 1.0 ]

5.017

0.091

0.1968

0.91

Mattergen

Rb2NaSnF5

data_[Rb8Na4Sn4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9615] _cell_length_b [17.0456] _cell_length_c [11.0115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2NaSnF5] _chemical_formula_sum '[Rb8 Na4 Sn4 F20]' _cell_volume [743.5606] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1233 0.6753 1.0 Rb Rb1 4 0.0000 0.1412 0.3019 1.0 Na Na2 4 0.0000 0.2233 0.0281 1.0 Sn Sn3 4 0.0000 0.4572 0.4705 1.0 F F4 4 0.0000 0.0910 0.0381 1.0 F F5 4 0.0000 0.2823 0.6514 1.0 F F6 4 0.0000 0.3456 0.3867 1.0 F F7 4 0.0000 0.3507 0.9898 1.0 F F8 4 0.0000 0.4942 0.2822 1.0 ]

3.641

0.082

0.1428

0.82

Mattergen

Pr4Nd2SmY2

data_[Pr8Nd4Sm2Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5812] _cell_length_b [5.1740] _cell_length_c [8.2641] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7543] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr4Nd2SmY2] _chemical_formula_sum '[Pr8 Nd4 Sm2 Y4]' _cell_volume [630.8535] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0548 0.5000 0.3297 1.0 Pr Pr1 4 0.2217 0.0000 0.3304 1.0 Nd Nd2 4 0.1113 0.0000 0.6691 1.0 Sm Sm3 2 0.0000 0.0000 0.0000 1.0 Y Y4 4 0.1672 0.5000 0.9998 1.0 ]

6.214

0.029

0.2437

0.29

Mattergen

CsCe2AgSe5

data_[Cs4Ce8Ag4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.1487] _cell_length_b [8.1487] _cell_length_c [15.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CsCe2AgSe5] _chemical_formula_sum '[Cs4 Ce8 Ag4 Se20]' _cell_volume [1036.6650] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.2500 1.0 Ce Ce1 8 0.1639 0.3361 0.0000 1.0 Ag Ag2 4 0.0000 0.5000 0.2500 1.0 Se Se3 16 0.1434 0.3566 0.6156 1.0 Se Se4 4 0.0000 0.0000 0.0000 1.0 ]

5.868

0.061

0.2302

0.61

Mattergen

HoGa3Cu

data_[Ho2Ga6Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4902] _cell_length_b [5.7296] _cell_length_c [5.6117] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8467] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [HoGa3Cu] _chemical_formula_sum '[Ho2 Ga6 Cu2]' _cell_volume [176.4350] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3451 0.7500 0.3318 1.0 Ga Ga1 4 0.1525 0.5055 0.8238 1.0 Ga Ga2 2 0.4326 0.2500 0.1590 1.0 Cu Cu3 2 0.1375 0.2500 0.4656 1.0 ]

8.238

0.041

0.3231

0.41

Mattergen

CeTlCuS4

data_[Ce2Tl2Cu2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9987] _cell_length_b [5.2613] _cell_length_c [9.5130] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1376] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CeTlCuS4] _chemical_formula_sum '[Ce2 Tl2 Cu2 S8]' _cell_volume [336.4881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.2785 0.7500 0.5602 1.0 Tl Tl1 2 0.2722 0.7500 0.0357 1.0 Cu Cu2 2 0.2498 0.2500 0.3173 1.0 S S3 4 0.0066 0.0475 0.6980 1.0 S S4 2 0.4073 0.2500 0.5630 1.0 S S5 2 0.4591 0.2500 0.1745 1.0 ]

5.293

0.069

0.2076

0.69

Mattergen

Li2MgRh

data_[Li2Mg1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7963] _cell_length_b [3.7963] _cell_length_c [4.2650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2MgRh] _chemical_formula_sum '[Li2 Mg1 Rh1]' _cell_volume [61.4667] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 Rh Rh2 1 0.0000 0.0000 0.5000 1.0 ]

3.812

0.078

0.1495

0.78

Mattergen

SmSn2

data_[Sm4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4905] _cell_length_b [16.6458] _cell_length_c [4.4135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmSn2] _chemical_formula_sum '[Sm4 Sn8]' _cell_volume [329.9011] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0992 0.7500 1.0 Sn Sn1 4 0.0000 0.2513 0.2500 1.0 Sn Sn2 4 0.0000 0.4379 0.7500 1.0 ]

7.807

0.01

0.3062

0.1

Mattergen

BaZnNi

data_[Ba1Zn1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3452] _cell_length_b [4.3452] _cell_length_c [4.6775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BaZnNi] _chemical_formula_sum '[Ba1 Zn1 Ni1]' _cell_volume [76.4846] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Zn Zn1 1 0.6667 0.3333 0.5000 1.0 Ni Ni2 1 0.3333 0.6667 0.5000 1.0 ]

5.676

0.073

0.2226

0.73

Mattergen

Sr2GePd6Pb

data_[Sr4Ge2Pd12Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2348] _cell_length_b [5.6840] _cell_length_c [8.7217] _cell_angle_alpha [90.0000] _cell_angle_beta [131.0782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2GePd6Pb] _chemical_formula_sum '[Sr4 Ge2 Pd12 Pb2]' _cell_volume [457.2125] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2474 0.5000 0.2763 1.0 Ge Ge1 2 0.0000 0.0000 0.0000 1.0 Pd Pd2 8 0.0111 0.2490 0.7762 1.0 Pd Pd3 4 0.2465 0.0000 0.0981 1.0 Pb Pb4 2 0.0000 0.5000 0.5000 1.0 ]

7.944

0.057

0.3116

0.57

Mattergen

BaPOs

data_[Ba2P2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0945] _cell_length_b [4.0945] _cell_length_c [9.8520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaPOs] _chemical_formula_sum '[Ba2 P2 Os2]' _cell_volume [165.1658] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7903 1.0 P P1 2 0.0000 0.5000 0.3802 1.0 Os Os2 2 0.0000 0.0000 0.5000 1.0 ]

7.209

0.052

0.2828

0.52

Mattergen

Rb3Zr(BiTe3)2

data_[Rb6Zr2Bi4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9590] _cell_length_b [13.8078] _cell_length_c [8.8151] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5569] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Zr(BiTe3)2] _chemical_formula_sum '[Rb6 Zr2 Bi4 Te12]' _cell_volume [923.6156] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1728 0.5000 1.0 Rb Rb1 2 0.0000 0.5000 0.5000 1.0 Zr Zr2 2 0.0000 0.0000 0.0000 1.0 Bi Bi3 4 0.0000 0.3342 0.0000 1.0 Te Te4 8 0.2213 0.8431 0.1938 1.0 Te Te5 4 0.2472 0.0000 0.8038 1.0 ]

5.506

0.045

0.216

0.45

Mattergen

Na3Er2MnTe6

data_[Na6Er4Mn2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4498] _cell_length_b [12.9840] _cell_length_c [7.9475] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2219] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Er2MnTe6] _chemical_formula_sum '[Na6 Er4 Mn2 Te12]' _cell_volume [730.1931] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1708 0.5000 1.0 Na Na1 2 0.0000 0.5000 0.5000 1.0 Er Er2 4 0.0000 0.3333 0.0000 1.0 Mn Mn3 2 0.0000 0.0000 0.0000 1.0 Te Te4 8 0.2333 0.1579 0.2240 1.0 Te Te5 4 0.2370 0.0000 0.7813 1.0 ]

5.567

0.045

0.2184

0.45

Mattergen

Cs3KAu

data_[Cs3K1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [5.0780] _cell_length_b [7.3786] _cell_length_c [10.2802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Cs3KAu] _chemical_formula_sum '[Cs3 K1 Au1]' _cell_volume [385.1826] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.2471 1.0 Cs Cs1 1 0.5000 0.5000 0.0000 1.0 K K2 1 0.5000 0.5000 0.5000 1.0 Au Au3 1 0.5000 0.0000 0.0000 1.0 ]

2.737

0.025

0.1074

0.25

Mattergen

Tb4Ho3Cd2

data_[Tb8Ho6Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6597] _cell_length_b [4.8592] _cell_length_c [7.7403] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8740] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4Ho3Cd2] _chemical_formula_sum '[Tb8 Ho6 Cd4]' _cell_volume [521.7264] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0555 0.5000 0.3326 1.0 Tb Tb1 4 0.2209 0.0000 0.3200 1.0 Ho Ho2 4 0.1139 0.0000 0.6741 1.0 Ho Ho3 2 0.0000 0.0000 0.0000 1.0 Cd Cd4 4 0.1655 0.5000 0.9970 1.0 ]

8.627

0.07

0.3384

0.7

Mattergen

RbNi3(CO3)4

data_[Rb3Ni9C12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.5944] _cell_length_b [9.5944] _cell_length_c [8.3516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [RbNi3(CO3)4] _chemical_formula_sum '[Rb3 Ni9 C12 O36]' _cell_volume [665.7817] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1.0 Ni Ni1 9 0.0000 0.5464 0.0000 1.0 C C2 9 0.0000 0.4544 0.5000 1.0 C C3 3 0.0000 0.0000 0.5000 1.0 O O4 18 0.0042 0.2100 0.2144 1.0 O O5 9 0.0000 0.5924 0.5000 1.0 O O6 9 0.0000 0.8647 0.5000 1.0 ]

3.753

0.048

0.1472

0.48

Mattergen

LiGaSnCl6

data_[Li1Ga1Sn1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.4533] _cell_length_b [6.4533] _cell_length_c [6.1269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [LiGaSnCl6] _chemical_formula_sum '[Li1 Ga1 Sn1 Cl6]' _cell_volume [220.9744] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1.0 Ga Ga1 1 0.3333 0.6667 0.5000 1.0 Sn Sn2 1 0.6667 0.3333 0.0000 1.0 Cl Cl3 6 0.0379 0.3513 0.7247 1.0 ]

3.067

0.084

0.1203

0.84

Mattergen

Sm2TmPd

data_[Sm8Tm4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8170] _cell_length_b [12.1243] _cell_length_c [9.6738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm2TmPd] _chemical_formula_sum '[Sm8 Tm4 Pd4]' _cell_volume [447.6911] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.3651 0.5600 1.0 Tm Tm1 4 0.0000 0.0712 0.7500 1.0 Pd Pd2 4 0.0000 0.2389 0.2500 1.0 ]

8.547

0.092

0.3353

0.92

Mattergen

RbLi2YI6

data_[Rb3Li6Y3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.9642] _cell_length_b [7.9642] _cell_length_c [21.8542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [RbLi2YI6] _chemical_formula_sum '[Rb3 Li6 Y3 I18]' _cell_volume [1200.4733] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.1968 1.0 Li Li1 3 0.0000 0.0000 0.4851 1.0 Li Li2 3 0.0000 0.0000 0.9945 1.0 Y Y3 3 0.0000 0.0000 0.6752 1.0 I I4 9 0.0019 0.3262 0.4109 1.0 I I5 9 0.0068 0.5840 0.2523 1.0 ]

3.941

0.052

0.1546

0.52

Mattergen

LiNdDySi

data_[Li4Nd4Dy4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1568] _cell_length_b [7.1568] _cell_length_c [7.1568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNdDySi] _chemical_formula_sum '[Li4 Nd4 Dy4 Si4]' _cell_volume [366.5640] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1.0 Nd Nd1 4 0.2500 0.2500 0.7500 1.0 Dy Dy2 4 0.2500 0.2500 0.2500 1.0 Si Si3 4 0.0000 0.0000 0.0000 1.0 ]

6.193

0.099

0.2429

0.99

Mattergen

K2Ce2RhS6

data_[K4Ce4Rh2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8414] _cell_length_b [11.4785] _cell_length_c [7.9283] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6784] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Ce2RhS6] _chemical_formula_sum '[K4 Ce4 Rh2 S12]' _cell_volume [596.4139] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1716 0.0000 1.0 Ce Ce1 4 0.0000 0.3319 0.5000 1.0 Rh Rh2 2 0.0000 0.0000 0.5000 1.0 S S3 8 0.2178 0.1501 0.6920 1.0 S S4 4 0.2290 0.0000 0.3102 1.0 ]

3.64

0.072

0.1428

0.72

Mattergen

Rb2CuTe2

data_[Rb4Cu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0183] _cell_length_b [8.3289] _cell_length_c [10.8045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb2CuTe2] _chemical_formula_sum '[Rb4 Cu2 Te4]' _cell_volume [361.6040] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.1964 1.0 Cu Cu1 2 0.0000 0.0000 0.0000 1.0 Te Te2 4 0.0000 0.2870 0.5000 1.0 ]

4.497

0.075

0.1764

0.75

Mattergen

TbCu2Bi2(TeO2)2

data_[Tb2Cu4Bi4Te4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9494] _cell_length_b [3.9494] _cell_length_c [26.6886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TbCu2Bi2(TeO2)2] _chemical_formula_sum '[Tb2 Cu4 Bi4 Te4 O8]' _cell_volume [416.2794] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1.0 Cu Cu1 4 0.0000 0.5000 0.2500 1.0 Bi Bi2 4 0.0000 0.0000 0.4062 1.0 Te Te3 4 0.0000 0.0000 0.1848 1.0 O O4 8 0.0000 0.5000 0.0521 1.0 ]

8.163

0.03

0.3202

0.3

Mattergen

LiLa2CuN

data_[Li1La2Cu1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0957] _cell_length_b [5.0957] _cell_length_c [4.0148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLa2CuN] _chemical_formula_sum '[Li1 La2 Cu1 N1]' _cell_volume [104.2473] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1.0 La La1 2 0.0000 0.5000 0.0000 1.0 Cu Cu2 1 0.5000 0.5000 0.5000 1.0 N N3 1 0.0000 0.0000 0.0000 1.0 ]

5.771

0.083

0.2264

0.83

Mattergen

HoSiPd2

data_[Ho4Si4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.3413] _cell_length_b [6.9800] _cell_length_c [5.5392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoSiPd2] _chemical_formula_sum '[Ho4 Si4 Pd8]' _cell_volume [283.8434] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0278 0.7500 0.3555 1.0 Si Si1 4 0.1226 0.2500 0.1452 1.0 Pd Pd2 8 0.1773 0.5509 0.9059 1.0 ]

9.497

0.0

0.3725

0.0

Mattergen

Sr(BiPt)4

data_[Sr2Bi8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [9.3747] _cell_length_b [9.3747] _cell_length_c [5.5972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [Sr(BiPt)4] _chemical_formula_sum '[Sr2 Bi8 Pt8]' _cell_volume [491.9100] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1.0 Bi Bi1 8 0.1200 0.6470 0.4018 1.0 Pt Pt2 8 0.1403 0.7026 0.9006 1.0 ]

11.504

0.096

0.4512

0.96

Mattergen

Ba2CdHg

data_[Ba2Cd1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9945] _cell_length_b [5.9945] _cell_length_c [4.2839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2CdHg] _chemical_formula_sum '[Ba2 Cd1 Hg1]' _cell_volume [153.9363] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.5000 1.0 Cd Cd1 1 0.5000 0.5000 0.0000 1.0 Hg Hg2 1 0.0000 0.0000 0.0000 1.0 ]

6.339

0.005

0.2486

0.05

Mattergen

PrSm2YTe6

data_[Pr3Sm6Y3Te18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.8668] _cell_length_b [7.8668] _cell_length_c [21.4035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [PrSm2YTe6] _chemical_formula_sum '[Pr3 Sm6 Y3 Te18]' _cell_volume [1147.1165] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.8198 1.0 Sm Sm1 3 0.0000 0.0000 0.0096 1.0 Sm Sm2 3 0.0000 0.0000 0.5120 1.0 Y Y3 3 0.0000 0.0000 0.3229 1.0 Te Te4 9 0.0059 0.3177 0.9169 1.0 Te Te5 9 0.0314 0.6733 0.0822 1.0 ]

5.629

0.081

0.2208

0.81