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agm002660535
ClFeMo2
data_[Fe4Mo8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0945] _cell_length_b [6.0945] _cell_length_c [6.0945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [FeMo2Cl] _chemical_formula_sum '[Fe4 Mo8 Cl4]' _cell_volume [226.3641] _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 [ Fe Fe0 4 0.0000 0.0000 0.5000 1 Mo Mo1 8 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
agm001008641
AcPtSn
data_[Ac6Sn6Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1504] _cell_length_b [5.1504] _cell_length_c [23.9460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcSnPt] _chemical_formula_sum '[Ac6 Sn6 Pt6]' _cell_volume [550.1118] _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 [ Ac Ac0 6 0.0000 0.0000 0.3909 1 Sn Sn1 6 0.0000 0.0000 0.1400 1 Pt Pt2 6 0.0000 0.0000 0.2569 1 ]
agm001582413
FGeNa2V
data_[Na2V1Ge1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6066] _cell_length_b [5.6066] _cell_length_c [4.8790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2VGeF] _chemical_formula_sum '[Na2 V1 Ge1 F1]' _cell_volume [153.3674] _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 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
agm004898533
Cl8Ge2PrRb
data_[Rb1Pr1Ge2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4189] _cell_length_b [6.9807] _cell_length_c [9.5045] _cell_angle_alpha [86.8347] _cell_angle_beta [89.4511] _cell_angle_gamma [85.2425] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbPr(GeCl4)2] _chemical_formula_sum '[Rb1 Pr1 Ge2 Cl8]' _cell_volume [423.7600] _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 Pr Pr1 1 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.4585 0.4537 0.7723 1 Cl Cl3 2 0.2161 0.8062 0.7936 1 Cl Cl4 2 0.2459 0.3185 0.9622 1 Cl Cl5 2 0.2709 0.8605 0.2161 1 Cl Cl6 2 0.2737 0.3650 0.5853 1 ]
agm005064503
BCaO5Pu
data_[Ca4Pu4B4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pu 1.2800 1.7500 0.9675 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.5917] _cell_length_b [8.7617] _cell_length_c [7.5487] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7109] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaPuBO5] _chemical_formula_sum '[Ca4 Pu4 B4 O20]' _cell_volume [405.0420] _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 [ Ca Ca0 4 0.0000 0.3524 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.3152 0.7500 1 O O3 8 0.1064 0.2160 0.6447 1 O O4 8 0.1625 0.4197 0.8910 1 O O5 4 0.0000 0.0963 0.2500 1 ]
agm002029942
MoNiV
data_[V2Ni2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [2.5961] _cell_length_b [4.2615] _cell_length_c [7.3157] _cell_angle_alpha [90.0000] _cell_angle_beta [95.8975] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [VNiMo] _chemical_formula_sum '[V2 Ni2 Mo2]' _cell_volume [80.5087] _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 [ V V0 2 0.4957 0.2500 0.7131 1 Ni Ni1 2 0.0793 0.7500 0.5911 1 Mo Mo2 2 0.1763 0.2500 0.0844 1 ]
agm002975328
F2PbTi2
data_[Ti4Pb2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5105] _cell_length_b [7.5105] _cell_length_c [2.9955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2PbF2] _chemical_formula_sum '[Ti4 Pb2 F4]' _cell_volume [168.9656] _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 [ Ti Ti0 4 0.1213 0.3787 0.0000 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 F F2 4 0.1060 0.6060 0.5000 1 ]
agm004640466
Rb3S6ScSm2
data_[Rb6Sm4Sc2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0568] _cell_length_b [12.2218] _cell_length_c [8.0334] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0651] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Sm2ScS6] _chemical_formula_sum '[Rb6 Sm4 Sc2 S12]' _cell_volume [662.3477] _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 0.1686 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Sm Sm2 4 0.0000 0.3335 0.0000 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2217 0.1581 0.1907 1 S S5 4 0.2476 0.5000 0.1913 1 ]
agm001704191
FI2N2
data_[I2N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9428] _cell_length_b [4.9428] _cell_length_c [5.6732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [I2N2F] _chemical_formula_sum '[I2 N2 F1]' _cell_volume [138.6048] _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 [ I I0 2 0.0000 0.5000 0.0000 1 N N1 1 0.0000 0.0000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm002506098
Hg3LaW
data_[La1Hg3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9423] _cell_length_b [5.9423] _cell_length_c [5.9423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaHg3W] _chemical_formula_sum '[La1 Hg3 W1]' _cell_volume [209.8264] _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 [ La La0 1 0.0000 0.0000 0.0000 1 Hg Hg1 3 0.0000 0.0000 0.5000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
mp-1234390
F8MgO8V8
data_[Mg1V8O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9182] _cell_length_b [5.7278] _cell_length_c [10.4962] _cell_angle_alpha [96.0123] _cell_angle_beta [91.0579] _cell_angle_gamma [92.8254] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MgV8(OF)8] _chemical_formula_sum '[Mg1 V8 O8 F8]' _cell_volume [293.6172] _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 1 0.0066 0.6256 0.8932 1 V V1 1 0.0049 0.4977 0.4932 1 V V2 1 0.0222 0.7547 0.2366 1 V V3 1 0.4838 0.7388 0.7262 1 V V4 1 0.4968 0.9901 0.4934 1 V V5 1 0.5013 0.5085 0.0064 1 V V6 1 0.5225 0.2634 0.2661 1 V V7 1 0.9774 0.2206 0.7427 1 V V8 1 0.9853 0.0576 0.0109 1 O O9 1 0.1789 0.7260 0.0628 1 O O10 1 0.2964 0.7146 0.5523 1 O O11 1 0.3080 0.9826 0.3175 1 O O12 1 0.3084 0.4602 0.8237 1 O O13 1 0.6896 0.0258 0.6621 1 O O14 1 0.6941 0.5316 0.1743 1 O O15 1 0.6970 0.2814 0.4313 1 O O16 1 0.8104 0.3198 0.9163 1 F F17 1 0.1526 0.9388 0.8212 1 F F18 1 0.1894 0.4716 0.3163 1 F F19 1 0.1897 0.2189 0.5718 1 F F20 1 0.3344 0.2255 0.0836 1 F F21 1 0.6759 0.8032 0.9216 1 F F22 1 0.8098 0.0412 0.1862 1 F F23 1 0.8151 0.7699 0.4153 1 F F24 1 0.8354 0.5344 0.6812 1 ]
agm004875862
AgDyH8Ir2
data_[Dy2Ag2H16Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6816] _cell_length_b [4.3753] _cell_length_c [5.9630] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0822] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyAg(H4Ir)2] _chemical_formula_sum '[Dy2 Ag2 H16 Ir4]' _cell_volume [209.8900] _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 [ Dy Dy0 2 0.0000 0.5000 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 H H2 8 0.1821 0.2512 0.3364 1 H H3 4 0.0816 0.0000 0.6411 1 Ir Ir4 4 0.2223 0.5000 0.1624 1 H H5 4 0.2317 0.5000 0.8816 1 ]
agm003833225
BF2Mo
data_[B3Mo3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8067] _cell_length_b [2.8067] _cell_length_c [25.0148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BMoF2] _chemical_formula_sum '[B3 Mo3 F6]' _cell_volume [170.6594] _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 [ B B0 3 -0.0000 -0.0000 0.5000 1 Mo Mo1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.0774 1 ]
agm004819676
CdNa2PaTe4
data_[Na2Pa1Cd1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7321] _cell_length_b [4.4002] _cell_length_c [7.9890] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4210] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2PaCdTe4] _chemical_formula_sum '[Na2 Pa1 Cd1 Te4]' _cell_volume [256.3426] _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 1 0.0000 0.5000 0.5000 1 Na Na1 1 0.5000 0.0000 0.5000 1 Pa Pa2 1 0.5000 0.5000 0.0000 1 Cd Cd3 1 0.0000 0.0000 0.0000 1 Te Te4 2 0.2396 0.5000 0.2206 1 Te Te5 2 0.2629 0.0000 0.7595 1 ]
agm003551805
Ag3Au4Mg
data_[Mg2Ag6Au8] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1487] _cell_length_b [4.1487] _cell_length_c [16.5961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MgAg3Au4] _chemical_formula_sum '[Mg2 Ag6 Au8]' _cell_volume [285.6486] _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 [ Mg Mg0 2 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.0000 0.2483 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Au Au3 8 0.0000 0.5000 0.1223 1 ]
agm001468191
Fe2KMnPt
data_[K1Mn1Fe2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3222] _cell_length_b [4.3222] _cell_length_c [4.6090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KMnFe2Pt] _chemical_formula_sum '[K1 Mn1 Fe2 Pt1]' _cell_volume [86.1035] _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 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
agm001183001
Hg4PaPr
data_[Pr4Pa4Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pa 1.5000 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4737] _cell_length_b [8.4737] _cell_length_c [8.4737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrPaHg4] _chemical_formula_sum '[Pr4 Pa4 Hg16]' _cell_volume [608.4318] _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 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Hg Hg2 16 0.1248 0.1248 0.6248 1 ]
agm005447356
InW2
data_[In4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [2.7789] _cell_length_b [2.7789] _cell_length_c [28.3498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [InW2] _chemical_formula_sum '[In4 W8]' _cell_volume [218.9254] _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 0.0000 0.0000 0.0000 1 W W1 8 0.0000 0.0000 0.4175 1 ]
agm005701479
Bi4Pb4Rb3
data_[Rb6Bi8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [9.9726] _cell_length_b [9.9726] _cell_length_c [9.9726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Rb3(BiPb)4] _chemical_formula_sum '[Rb6 Bi8 Pb8]' _cell_volume [991.7985] _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 6 0.0000 0.0000 0.5000 1 Bi Bi1 8 0.1833 0.8167 0.8167 1 Pb Pb2 8 0.1318 0.1318 0.8682 1 ]
agm006098188
Ir6Si4Sm
data_[Sm1Si4Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.0497] _cell_length_b [7.0497] _cell_length_c [3.8548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Sm(Si2Ir3)2] _chemical_formula_sum '[Sm1 Si4 Ir6]' _cell_volume [165.9106] _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 [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Si Si1 3 0.3949 0.1975 0.5000 1 Si Si2 1 0.3333 0.6667 0.0000 1 Ir Ir3 3 0.1987 0.3974 0.5000 1 Ir Ir4 3 0.5331 0.0662 0.0000 1 ]
agm002730226
CsOs2S
data_[Cs4Os8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6204] _cell_length_b [6.6204] _cell_length_c [6.6204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsOs2S] _chemical_formula_sum '[Cs4 Os8 S4]' _cell_volume [290.1663] _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 0.5000 1 Os Os1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm004383828
CoMo2Zr
data_[Zr2Co2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2109] _cell_length_b [4.4122] _cell_length_c [9.1346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ZrCoMo2] _chemical_formula_sum '[Zr2 Co2 Mo4]' _cell_volume [129.4096] _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 [ Zr Zr0 2 0.0000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.2570 1 ]
agm005147554
La5PmPr2Tm
data_[La20Pm4Pr8Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.9601] _cell_length_b [8.9601] _cell_length_c [16.2536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [La5PmPr2Tm] _chemical_formula_sum '[La20 Pm4 Pr8 Tm4]' _cell_volume [1304.8962] _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 [ La La0 16 0.2164 0.2836 0.3571 1 La La1 4 0.0000 0.0000 0.0000 1 Pr Pr2 8 0.1180 0.3820 0.0000 1 Pm Pm3 4 0.0000 0.0000 0.2500 1 Tm Tm4 4 0.0000 0.5000 0.2500 1 ]
agm005483350
AsBrPt4
data_[As4Pt16Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6113] _cell_length_b [7.6113] _cell_length_c [7.6113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AsPt4Br] _chemical_formula_sum '[As4 Pt16 Br4]' _cell_volume [440.9421] _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 [ As As0 4 0.2500 0.2500 0.2500 1 Pt Pt1 16 0.1243 0.1243 0.6243 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm001205934
Dy2GaTh
data_[Dy2Th1Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7773] _cell_length_b [4.7773] _cell_length_c [4.7274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy2ThGa] _chemical_formula_sum '[Dy2 Th1 Ga1]' _cell_volume [107.8915] _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 2 0.0000 0.5000 0.0000 1 Th Th1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 ]
agm004011630
AgSiTa2
data_[Ta4Si2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.7209] _cell_length_b [4.4611] _cell_length_c [8.0444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ta2SiAg] _chemical_formula_sum '[Ta4 Si2 Ag2]' _cell_volume [133.5298] _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 [ Ta Ta0 4 0.0000 0.0000 0.2217 1 Si Si1 2 0.0000 0.5000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.5000 1 ]
agm004309469
In2TlW
data_[Tl2In4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9163] _cell_length_b [4.9710] _cell_length_c [13.6194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TlIn2W] _chemical_formula_sum '[Tl2 In4 W2]' _cell_volume [197.4391] _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 [ Tl Tl0 2 0.0000 0.5000 0.0000 1 In In1 4 0.0000 0.0000 0.1862 1 W W2 2 0.0000 0.5000 0.5000 1 ]
agm004766634
AsCrK2S4
data_[K8Cr4As4S16] 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 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.8006] _cell_length_b [8.0153] _cell_length_c [11.1918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [K2CrAsS4] _chemical_formula_sum '[K8 Cr4 As4 S16]' _cell_volume [699.7646] _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 [ K K0 4 0.0000 0.0000 0.0000 1 K K1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 As As3 4 0.0000 0.0000 0.5000 1 S S4 8 0.0000 0.0516 0.7354 1 S S5 8 0.2196 0.2500 0.5283 1 ]
agm005701929
Ni2PbTb6
data_[Tb24Ni8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3499] _cell_length_b [9.8792] _cell_length_c [10.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb6Ni2Pb] _chemical_formula_sum '[Tb24 Ni8 Pb4]' _cell_volume [946.0007] _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 8 0.0000 0.2071 0.2304 1 Tb Tb1 8 0.1899 0.5000 0.1752 1 Tb Tb2 8 0.2051 0.6821 0.5000 1 Ni Ni3 4 0.0000 0.3553 0.0000 1 Ni Ni4 4 0.0000 0.5000 0.3768 1 Pb Pb5 2 0.0000 0.0000 0.0000 1 Pb Pb6 2 0.0000 0.0000 0.5000 1 ]
agm001387919
EuHgNaSm
data_[Na4Sm4Eu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8450] _cell_length_b [7.8450] _cell_length_c [7.8450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaSmEuHg] _chemical_formula_sum '[Na4 Sm4 Eu4 Hg4]' _cell_volume [482.8136] _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 [ Na Na0 4 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
agm004067963
AsBe2Si
data_[Be8Si4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9543] _cell_length_b [5.9543] _cell_length_c [5.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Be2SiAs] _chemical_formula_sum '[Be8 Si4 As4]' _cell_volume [211.1047] _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 [ Be Be0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.2500 0.2500 0.7500 1 Si Si2 4 0.2500 0.2500 0.2500 1 As As3 4 0.0000 0.0000 0.5000 1 ]
agm001774611
GeNS2Ti
data_[Ti1Ge1S2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8575] _cell_length_b [4.8575] _cell_length_c [3.7916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiGeS2N] _chemical_formula_sum '[Ti1 Ge1 S2 N1]' _cell_volume [89.4629] _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 [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 S S2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm001650964
Bi2GeHTl
data_[Tl1Ge1Bi2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9528] _cell_length_b [5.9528] _cell_length_c [3.5315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlGeBi2H] _chemical_formula_sum '[Tl1 Ge1 Bi2 H1]' _cell_volume [125.1435] _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 [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]
agm004002262
MoRhTl
data_[Tl1Mo1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.9828] _cell_length_b [2.9828] _cell_length_c [6.9611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TlMoRh] _chemical_formula_sum '[Tl1 Mo1 Rh1]' _cell_volume [53.6367] _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 [ Tl Tl0 1 0.3333 0.6667 0.6613 1 Mo Mo1 1 0.0000 0.0000 0.0273 1 Rh Rh2 1 0.6667 0.3333 0.3115 1 ]
agm004542037
Cl2PuSe2Tl2
data_[Pu2Tl4Se4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5397] _cell_length_b [5.5397] _cell_length_c [15.8933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PuTl2(SeCl)2] _chemical_formula_sum '[Pu2 Tl4 Se4 Cl4]' _cell_volume [487.7312] _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 [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.3718 1 Se Se2 4 0.0000 0.5000 0.0000 1 Cl Cl3 4 0.0000 0.0000 0.1666 1 ]
agm003574795
Hf6Sn3Te
data_[Hf24Sn12Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.8701] _cell_length_b [13.9383] _cell_length_c [7.1817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Hf6Sn3Te] _chemical_formula_sum '[Hf24 Sn12 Te4]' _cell_volume [988.0098] _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 [ Hf Hf0 8 0.1601 0.4341 0.3415 1 Hf Hf1 8 0.2009 0.2582 0.7381 1 Hf Hf2 4 0.0000 0.0150 0.7592 1 Hf Hf3 4 0.0000 0.2484 0.4033 1 Sn Sn4 8 0.1955 0.0927 0.4946 1 Sn Sn5 4 0.0000 0.4117 0.6833 1 Te Te6 4 0.0000 0.1771 0.0203 1 ]
agm004903663
Ho2O8ReTl
data_[Ho4Tl2Re2O16] 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 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7770] _cell_length_b [7.1147] _cell_length_c [7.0465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho2TlReO8] _chemical_formula_sum '[Ho4 Tl2 Re2 O16]' _cell_volume [339.7579] _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 4 0.0000 0.5000 0.2445 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Re Re2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.1850 0.1938 1 O O4 4 0.1985 0.5000 0.5000 1 O O5 4 0.2176 0.5000 0.0000 1 ]
agm002944968
Pb2SeSn2
data_[Sn4Pb4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1727] _cell_length_b [4.1727] _cell_length_c [17.3676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sn2Pb2Se] _chemical_formula_sum '[Sn4 Pb4 Se2]' _cell_volume [302.3884] _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 0.0000 0.5000 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.4065 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
agm003533648
OsTc2Zr8
data_[Zr16Tc4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9890] _cell_length_b [4.6306] _cell_length_c [6.4837] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2112] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr8Tc2Os] _chemical_formula_sum '[Zr16 Tc4 Os2]' _cell_volume [458.5472] _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 [ Zr Zr0 4 0.0203 0.0000 0.7613 1 Zr Zr1 4 0.0957 0.5000 0.4534 1 Zr Zr2 4 0.1641 0.5000 0.9478 1 Zr Zr3 4 0.1961 0.0000 0.2902 1 Tc Tc4 4 0.1842 0.0000 0.6910 1 Os Os5 2 0.0000 0.5000 0.0000 1 ]
agm006050347
Er4PrTb15
data_[Tb30Pr2Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.1274] _cell_length_b [10.0333] _cell_length_c [17.7738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb15PrEr4] _chemical_formula_sum '[Tb30 Pr2 Er8]' _cell_volume [1271.0190] _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 8 0.2500 0.2500 0.1017 1 Tb Tb1 8 0.2500 0.2500 0.3011 1 Tb Tb2 4 0.0000 0.5000 0.2015 1 Tb Tb3 4 0.0000 0.5000 0.4005 1 Tb Tb4 4 0.2500 0.2500 0.5000 1 Tb Tb5 2 0.0000 0.5000 0.0000 1 Pr Pr6 2 0.0000 0.0000 0.0000 1 Er Er7 4 0.0000 0.0000 0.2015 1 Er Er8 4 0.0000 0.0000 0.4004 1 ]
agm004524899
Al4Au3CdTm2
data_[Tm2Al4Cd1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2310] _cell_length_b [4.2310] _cell_length_c [11.1233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tm2Al4CdAu3] _chemical_formula_sum '[Tm2 Al4 Cd1 Au3]' _cell_volume [199.1168] _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 0.0000 0.5000 0.7549 1 Al Al1 2 0.0000 0.5000 0.3547 1 Al Al2 1 0.0000 0.0000 0.0000 1 Al Al3 1 0.5000 0.5000 0.0000 1 Cd Cd4 1 0.5000 0.5000 0.5000 1 Au Au5 2 0.0000 0.5000 0.1342 1 Au Au6 1 0.0000 0.0000 0.5000 1 ]
agm001057662
MoPTb
data_[Tb16Mo16P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.2472] _cell_length_b [10.2130] _cell_length_c [13.5564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [TbMoP] _chemical_formula_sum '[Tb16 Mo16 P16]' _cell_volume [1003.3832] _cell_formula_units_Z [16] 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 16 0.0000 0.0000 0.3229 1 Mo Mo1 16 0.1250 0.1250 0.1250 1 P P2 16 0.0314 0.2500 0.7500 1 ]
agm002359225
PdVZn
data_[V3Zn3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4278] _cell_length_b [7.4278] _cell_length_c [2.6791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [VZnPd] _chemical_formula_sum '[V3 Zn3 Pd3]' _cell_volume [128.0119] _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 [ V V0 3 0.0000 0.6405 0.0000 1 Zn Zn1 3 0.0000 0.3053 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
agm001399758
CoMgOsPu
data_[Pu4Mg4Co4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4490] _cell_length_b [6.4490] _cell_length_c [6.4490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuMgCoOs] _chemical_formula_sum '[Pu4 Mg4 Co4 Os4]' _cell_volume [268.2135] _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 [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
agm004320801
La2SbSe
data_[La4Sb2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0775] _cell_length_b [4.1383] _cell_length_c [15.1391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [La2SbSe] _chemical_formula_sum '[La4 Sb2 Se2]' _cell_volume [255.4542] _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 2 0.0000 0.0000 0.9509 1 La La1 2 0.0000 0.5000 0.7093 1 Sb Sb2 2 0.0000 0.0000 0.5473 1 Se Se3 2 0.0000 0.5000 0.2925 1 ]
agm001826850
Au3Ho12N5
data_[Ho96Au24N40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.3078] _cell_length_b [15.3078] _cell_length_c [15.3078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ho12Au3N5] _chemical_formula_sum '[Ho96 Au24 N40]' _cell_volume [3587.0895] _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 [ Ho Ho0 96 0.0345 0.0522 0.6496 1 Au Au1 24 0.0000 0.2500 0.1250 1 N N2 24 0.0000 0.2500 0.3750 1 N N3 16 0.0000 0.0000 0.0000 1 ]
oqmd-2314709
Mo2SbV
data_[V4Sb4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3756] _cell_length_b [6.3756] _cell_length_c [6.3756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [VSbMo2] _chemical_formula_sum '[V4 Sb4 Mo8]' _cell_volume [259.1564] _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 [ V V0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 Mo Mo3 4 0.2500 0.2500 0.2500 1 ]
agm003645054
IrRh4Zn5
data_[Zn5Ir1Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0282] _cell_length_b [3.0282] _cell_length_c [15.0973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn5IrRh4] _chemical_formula_sum '[Zn5 Ir1 Rh4]' _cell_volume [138.4439] _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 [ Zn Zn0 2 0.5000 0.5000 0.1010 1 Zn Zn1 2 0.5000 0.5000 0.3004 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 Rh Rh4 2 0.0000 0.0000 0.2004 1 Rh Rh5 2 0.0000 0.0000 0.4001 1 ]
agm001669577
CdCs2FK
data_[Cs2K1Cd1F1] 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 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8009] _cell_length_b [5.8009] _cell_length_c [7.6039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2KCdF] _chemical_formula_sum '[Cs2 K1 Cd1 F1]' _cell_volume [255.8742] _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 0.5000 0.0000 1 K K1 1 0.5000 0.5000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm003964362
AlLaOs2
data_[La1Al1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8946] _cell_length_b [3.6260] _cell_length_c [7.3390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LaAlOs2] _chemical_formula_sum '[La1 Al1 Os2]' _cell_volume [77.0289] _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 [ La La0 1 0.5000 0.5000 0.7550 1 Al Al1 1 0.0000 0.0000 0.4360 1 Os Os2 1 0.0000 0.0000 0.0752 1 Os Os3 1 0.5000 0.5000 0.2338 1 ]
agm004603281
Er6S3Se2Te
data_[Er12Te2Se4S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5354] _cell_length_b [3.9729] _cell_length_c [8.0841] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er6TeSe2S3] _chemical_formula_sum '[Er12 Te2 Se4 S6]' _cell_volume [545.6356] _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 [ Er Er0 4 0.0061 0.0000 0.7202 1 Er Er1 4 0.1605 0.5000 0.5981 1 Er Er2 4 0.1782 0.5000 0.0677 1 Te Te3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.1675 0.0000 0.3330 1 S S5 4 0.1645 0.0000 0.8300 1 S S6 2 0.0000 0.5000 0.5000 1 ]
agm002632914
AlCsSn2
data_[Cs4Al4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8981] _cell_length_b [7.8981] _cell_length_c [7.8981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsAlSn2] _chemical_formula_sum '[Cs4 Al4 Sn8]' _cell_volume [492.6906] _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 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Sn Sn2 8 0.2500 0.2500 0.2500 1 ]
agm004607235
Ca3CeSe6Sm2
data_[Ca6Ce2Sm4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2212] _cell_length_b [12.4993] _cell_length_c [7.3532] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0750] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Ce(SmSe3)2] _chemical_formula_sum '[Ca6 Ce2 Sm4 Se12]' _cell_volume [627.2635] _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 0.1669 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Ce Ce2 2 0.0000 0.0000 0.0000 1 Sm Sm3 4 0.0000 0.3335 0.0000 1 Se Se4 8 0.2480 0.3325 0.7462 1 Se Se5 4 0.2497 0.5000 0.2539 1 ]
agm003374767
Er5Ho2In5
data_[Ho4Er10In10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9892] _cell_length_b [5.0332] _cell_length_c [11.7419] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0802] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2(ErIn)5] _chemical_formula_sum '[Ho4 Er10 In10]' _cell_volume [665.4892] _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 4 0.0757 0.0000 0.7575 1 Er Er1 4 0.1307 0.5000 0.2753 1 Er Er2 4 0.1516 0.5000 0.0003 1 Er Er3 2 0.0000 0.5000 0.5000 1 In In4 4 0.1656 0.0000 0.4668 1 In In5 4 0.2403 0.5000 0.7793 1 In In6 2 0.0000 0.0000 0.0000 1 ]
agm004996356
CLiN2Na
data_[Na2Li2C2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.1185] _cell_length_b [4.3423] _cell_length_c [6.0540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8903] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [NaLiCN2] _chemical_formula_sum '[Na2 Li2 C2 N4]' _cell_volume [134.5425] _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 0.5000 0.0180 0.2500 1 Li Li1 2 0.0000 0.4975 0.7500 1 C C2 2 0.0000 0.0000 0.0000 1 N N3 4 0.1703 0.2044 0.5016 1 ]
oqmd-5524632
H6IrSr2
data_[Sr8H24Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5594] _cell_length_b [7.5594] _cell_length_c [7.5594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2H6Ir] _chemical_formula_sum '[Sr8 H24 Ir4]' _cell_volume [431.9718] _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 8 0.2500 0.2500 0.2500 1 H H1 24 0.0000 0.0000 0.2284 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
agm004601586
Er2PmTe6Y3
data_[Pm2Y6Er4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0195] _cell_length_b [4.3429] _cell_length_c [8.7832] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7908] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmY3(ErTe3)2] _chemical_formula_sum '[Pm2 Y6 Er4 Te12]' _cell_volume [707.4827] _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 [ Pm Pm0 2 0.0000 0.5000 0.0000 1 Y Y1 4 0.1607 0.0000 0.8340 1 Y Y2 2 0.0000 0.5000 0.5000 1 Er Er3 4 0.1638 0.0000 0.3299 1 Te Te4 4 0.0025 0.0000 0.2574 1 Te Te5 4 0.1691 0.5000 0.5822 1 Te Te6 4 0.1715 0.5000 0.0893 1 ]
agm004468558
AsHg
data_[Hg6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.0718] _cell_length_b [4.6173] _cell_length_c [6.0740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [HgAs] _chemical_formula_sum '[Hg6 As6]' _cell_volume [310.5149] _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 [ Hg Hg0 4 0.1996 0.0766 0.2285 1 Hg Hg1 2 0.0000 0.4463 0.9583 1 As As2 4 0.1599 0.4537 0.6130 1 As As3 2 0.0000 0.6790 0.3607 1 ]
agm001295855
CaCePtRu
data_[Ca4Ce4Ru4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9311] _cell_length_b [6.9311] _cell_length_c [6.9311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaCeRuPt] _chemical_formula_sum '[Ca4 Ce4 Ru4 Pt4]' _cell_volume [332.9716] _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 [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Ce Ce1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
agm004104341
CuPt2Se
data_[Cu2Pt4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8906] _cell_length_b [3.0141] _cell_length_c [4.5167] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CuPt2Se] _chemical_formula_sum '[Cu2 Pt4 Se2]' _cell_volume [125.5573] _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 [ Cu Cu0 2 0.2445 0.0000 0.7744 1 Pt Pt1 2 0.0041 0.0000 0.9733 1 Pt Pt2 2 0.2630 0.5000 0.2842 1 Se Se3 2 0.4884 0.0000 0.4681 1 ]
agm003502448
Cu2GaNd6
data_[Nd24Ga4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6641] _cell_length_b [10.1957] _cell_length_c [10.2725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd6GaCu2] _chemical_formula_sum '[Nd24 Ga4 Cu8]' _cell_volume [1012.1702] _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 [ Nd Nd0 8 0.0000 0.1933 0.2419 1 Nd Nd1 8 0.2030 0.5000 0.1756 1 Nd Nd2 8 0.2273 0.6797 0.5000 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 Ga Ga4 2 0.0000 0.0000 0.5000 1 Cu Cu5 4 0.0000 0.3558 0.0000 1 Cu Cu6 4 0.0000 0.5000 0.3806 1 ]
mp-1209782
PdPr2Sb3
data_[Pr2Sb3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [9.8315] _cell_length_b [9.8315] _cell_length_c [34.1326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr2Sb3Pd] _chemical_formula_sum '[Pr2 Sb3 Pd1]' _cell_volume [3299.2193] _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 2 0.5000 0.5000 0.2639 1 Sb Sb1 2 0.5000 0.5000 0.3436 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 Pd Pd3 1 0.5000 0.5000 0.0000 1 ]
agm003545288
Au3HoNd3
data_[Nd12Ho4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7582] _cell_length_b [10.9365] _cell_length_c [7.3676] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3HoAu3] _chemical_formula_sum '[Nd12 Ho4 Au12]' _cell_volume [785.9799] _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 [ Nd Nd0 4 0.0000 0.1775 0.5000 1 Nd Nd1 4 0.0000 0.2596 0.0000 1 Nd Nd2 4 0.1533 0.5000 0.3778 1 Ho Ho3 4 0.2465 0.5000 0.8785 1 Au Au4 8 0.2405 0.2630 0.7224 1 Au Au5 4 0.0643 0.0000 0.8150 1 ]
agm005075394
Cl6RbTiV
data_[Rb2Ti2V2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.3969] _cell_length_b [6.3969] _cell_length_c [14.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbTiVCl6] _chemical_formula_sum '[Rb2 Ti2 V2 Cl12]' _cell_volume [529.7938] _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 2 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.3333 0.6667 0.7500 1 V V2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0006 0.3698 0.6565 1 ]
agm005544924
IrS4
data_[Ir2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2931] _cell_length_b [4.6756] _cell_length_c [6.5504] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3263] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [IrS4] _chemical_formula_sum '[Ir2 S8]' _cell_volume [219.7513] _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 [ Ir Ir0 2 0.0000 0.0000 0.0000 1 S S1 4 0.1702 0.1716 0.7471 1 S S2 4 0.2474 0.6806 0.0950 1 ]
agm004513887
Nd2Pt4TiZn3
data_[Nd2Ti1Zn3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 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 [4.1420] _cell_length_b [4.1420] _cell_length_c [11.2410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2TiZn3Pt4] _chemical_formula_sum '[Nd2 Ti1 Zn3 Pt4]' _cell_volume [192.8561] _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 0.7621 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.1331 1 Zn Zn3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3585 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm006064425
Ac8OsPt4
data_[Ac24Os3Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7909] _cell_length_b [8.7909] _cell_length_c [21.1229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac8OsPt4] _chemical_formula_sum '[Ac24 Os3 Pt12]' _cell_volume [1413.6971] _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 [ Ac Ac0 18 0.0124 0.5062 0.2507 1 Ac Ac1 6 0.0000 0.0000 0.2575 1 Os Os2 3 -0.0000 -0.0000 0.5000 1 Pt Pt3 9 0.0000 0.5000 0.0000 1 Pt Pt4 3 0.0000 0.0000 0.0000 1 ]
agm002787279
Al2HgNi
data_[Al8Ni4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0736] _cell_length_b [4.0736] _cell_length_c [17.2237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Al2NiHg] _chemical_formula_sum '[Al8 Ni4 Hg4]' _cell_volume [285.8150] _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 [ Al Al0 8 0.2118 0.2500 0.6250 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
agm005471810
Au4NiTl
data_[Tl4Ni4Au16] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8429] _cell_length_b [7.8429] _cell_length_c [7.8429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlNiAu4] _chemical_formula_sum '[Tl4 Ni4 Au16]' _cell_volume [482.4337] _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 [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Au Au2 16 0.1246 0.1246 0.6246 1 ]
oqmd-9840419
H2MnO8Se2
data_[Mn4H8Se8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8100] _cell_length_b [10.2087] _cell_length_c [9.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9386] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MnH2(SeO4)2] _chemical_formula_sum '[Mn4 H8 Se8 O32]' _cell_volume [638.5417] _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 [ Mn Mn0 4 0.3733 0.0220 0.6949 1 H H1 4 0.1800 0.7047 0.3024 1 H H2 4 0.1978 0.0343 0.0990 1 Se Se3 4 0.1503 0.5843 0.8493 1 Se Se4 4 0.3676 0.1849 0.0074 1 O O5 4 0.0532 0.7363 0.7758 1 O O6 4 0.0557 0.5076 0.1755 1 O O7 4 0.1705 0.0725 0.9969 1 O O8 4 0.2813 0.1685 0.5289 1 O O9 4 0.2934 0.5240 0.7541 1 O O10 4 0.3040 0.6152 0.0177 1 O O11 4 0.4118 0.1719 0.8530 1 O O12 4 0.4251 0.6396 0.3491 1 ]
agm006046043
Hg8LiTl6
data_[Li3Tl18Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.0340] _cell_length_b [9.0340] _cell_length_c [17.7864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li(Tl3Hg4)2] _chemical_formula_sum '[Li3 Tl18 Hg24]' _cell_volume [1257.1159] _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 [ Li Li0 3 0.0000 0.0000 0.0000 1 Tl Tl1 18 0.0134 0.2306 0.4060 1 Hg Hg2 18 0.0522 0.2699 0.9050 1 Hg Hg3 6 0.0000 0.0000 0.2327 1 ]
agm002265453
Co2Tl3Yb3
data_[Yb6Tl6Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5362] _cell_length_b [3.9948] _cell_length_c [5.3089] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0641] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Yb3Tl3Co2] _chemical_formula_sum '[Yb6 Tl6 Co4]' _cell_volume [387.0701] _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 [ Yb Yb0 4 0.1665 0.0000 0.5782 1 Yb Yb1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.1341 0.5000 0.0727 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 Co Co4 4 0.2339 0.0000 0.0769 1 ]
oqmd-6342785
As2GdLaNi2
data_[La1Gd1Ni2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1221] _cell_length_b [4.1221] _cell_length_c [7.9916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LaGd(NiAs)2] _chemical_formula_sum '[La1 Gd1 Ni2 As2]' _cell_volume [117.5980] _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 [ La La0 1 0.0000 0.0000 0.0000 1 Gd Gd1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.7425 1 As As3 2 0.3333 0.6667 0.2634 1 ]
agm004797054
Al2Au4CeSn
data_[Ce3Al6Sn3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4237] _cell_length_b [4.4237] _cell_length_c [29.8207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeAl2SnAu4] _chemical_formula_sum '[Ce3 Al6 Sn3 Au12]' _cell_volume [505.3725] _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 [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.2534 1 Sn Sn2 3 -0.0000 -0.0000 0.5000 1 Au Au3 6 0.0000 0.0000 0.1162 1 Au Au4 6 0.0000 0.0000 0.3931 1 ]
agm001357741
MoNiVW
data_[V4Ni4Mo4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1117] _cell_length_b [6.1117] _cell_length_c [6.1117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [VNiMoW] _chemical_formula_sum '[V4 Ni4 Mo4 W4]' _cell_volume [228.2897] _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 [ V V0 4 0.2500 0.2500 0.7500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.2500 1 ]
agm004604055
La6Sb2SeTe3
data_[La12Sb4Te6Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.8916] _cell_length_b [4.5461] _cell_length_c [9.1317] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6832] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6Sb2Te3Se] _chemical_formula_sum '[La12 Sb4 Te6 Se2]' _cell_volume [802.3379] _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 0.0002 0.0000 0.2325 1 La La1 4 0.1591 0.5000 0.0833 1 La La2 4 0.1682 0.5000 0.5794 1 Sb Sb3 4 0.1655 0.0000 0.3320 1 Te Te4 4 0.1693 0.0000 0.8348 1 Te Te5 2 0.0000 0.5000 0.5000 1 Se Se6 2 0.0000 0.5000 0.0000 1 ]
agm003109325
NTi3Zn
data_[Ti12Zn4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.7378] _cell_length_b [10.0920] _cell_length_c [4.1202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ti3ZnN] _chemical_formula_sum '[Ti12 Zn4 N4]' _cell_volume [321.7483] _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 8 0.1634 0.4057 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.0000 0.2367 0.7500 1 N N3 4 0.0000 0.4290 0.7500 1 ]
agm005191845
BiLaPrSe
data_[La1Pr1Bi1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5166] _cell_length_b [4.5166] _cell_length_c [6.3444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaPrBiSe] _chemical_formula_sum '[La1 Pr1 Bi1 Se1]' _cell_volume [129.4211] _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 [ La La0 1 0.0000 0.0000 0.0000 1 Pr Pr1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.5000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
oqmd-9147119
O8Re2Zn
data_[Zn2Re4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8745] _cell_length_b [5.7035] _cell_length_c [5.9428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn(ReO4)2] _chemical_formula_sum '[Zn2 Re4 O16]' _cell_volume [334.6853] _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 [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Re Re1 4 0.1631 0.5000 0.2981 1 O O2 8 0.0739 0.2493 0.2131 1 O O3 4 0.1754 0.0000 0.8211 1 O O4 4 0.1762 0.5000 0.5898 1 ]
agm004775585
BaLiO4Sm2
data_[Ba4Li4Sm8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5765] _cell_length_b [11.8558] _cell_length_c [11.7383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaLiSm2O4] _chemical_formula_sum '[Ba4 Li4 Sm8 O16]' _cell_volume [497.7242] _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 0.1006 0.7500 1 Li Li1 4 0.0000 0.1721 0.2500 1 Sm Sm2 8 0.0000 0.3696 0.5536 1 O O3 8 0.0000 0.2589 0.1123 1 O O4 4 0.0000 0.0000 0.0000 1 O O5 4 0.0000 0.4157 0.7500 1 ]
agm005115717
PrTe2Th
data_[Pr3Th3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2453] _cell_length_b [4.2453] _cell_length_c [24.7692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PrThTe2] _chemical_formula_sum '[Pr3 Th3 Te6]' _cell_volume [386.6033] _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 0.6679 1 Th Th1 3 0.0000 0.0000 0.4986 1 Te Te2 3 0.0000 0.0000 0.0838 1 Te Te3 3 0.0000 0.0000 0.2497 1 ]
agm003408679
La2SmTm3
data_[La8Sm4Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.4803] _cell_length_b [12.9327] _cell_length_c [6.5661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La2SmTm3] _chemical_formula_sum '[La8 Sm4 Tm12]' _cell_volume [805.0370] _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 [ La La0 8 0.1669 0.4212 0.9248 1 Sm Sm1 4 0.0000 0.0996 0.6698 1 Tm Tm2 8 0.1798 0.3156 0.4362 1 Tm Tm3 4 0.0000 0.1652 0.1502 1 ]
agm005510395
KTe2
data_[K4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [8.4482] _cell_length_b [8.4482] _cell_length_c [8.4482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [KTe2] _chemical_formula_sum '[K4 Te8]' _cell_volume [602.9716] _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 [ K K0 4 0.0000 0.0000 0.0000 1 Te Te1 8 0.0918 0.5918 0.9082 1 ]
agm005834057
BaH3Si
data_[Ba2Si2H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.5584] _cell_length_b [5.1306] _cell_length_c [6.6467] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0703] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaSiH3] _chemical_formula_sum '[Ba2 Si2 H6]' _cell_volume [146.0075] _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 0.1137 0.2500 0.2613 1 Si Si1 2 0.3965 0.2500 0.8420 1 H H2 4 0.3330 0.0255 0.6560 1 H H3 2 0.2505 0.7500 0.1476 1 ]
agm002210312
F6KPb2Rh
data_[K4Rh4Pb8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9888] _cell_length_b [8.9888] _cell_length_c [8.9888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KRhPb2F6] _chemical_formula_sum '[K4 Rh4 Pb8 F24]' _cell_volume [726.2874] _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 [ K K0 4 0.0000 0.0000 0.5000 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 F F3 24 0.0000 0.0000 0.2255 1 ]
agm004505938
AlAu2Pd3Pu3
data_[Pu3Al1Pd3Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3969] _cell_length_b [7.3969] _cell_length_c [3.9872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pu3AlPd3Au2] _chemical_formula_sum '[Pu3 Al1 Pd3 Au2]' _cell_volume [188.9316] _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 [ Pu Pu0 3 0.0000 0.4168 0.0000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Pd Pd2 3 0.0000 0.7719 0.5000 1 Au Au3 2 0.3333 0.6667 0.5000 1 ]
agm001189031
CrMn4Sn
data_[Mn16Cr4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7916] _cell_length_b [6.7916] _cell_length_c [6.7916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mn4CrSn] _chemical_formula_sum '[Mn16 Cr4 Sn4]' _cell_volume [313.2635] _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 [ Mn Mn0 16 0.1258 0.1258 0.6258 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
agm004213760
FeScSi
data_[Sc2Fe2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.9494] _cell_length_b [2.9494] _cell_length_c [9.8911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ScFeSi] _chemical_formula_sum '[Sc2 Fe2 Si2]' _cell_volume [86.0447] _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 2 0.0000 0.0000 0.3403 1 Fe Fe1 2 0.0000 0.0000 0.0253 1 Si Si2 2 0.0000 0.0000 0.6344 1 ]
oqmd-9527692
Al2NiSe4
data_[Al8Ni4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4_122] _cell_length_a [7.4337] _cell_length_b [7.4337] _cell_length_c [10.5824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [91] _chemical_formula_structural [Al2NiSe4] _chemical_formula_sum '[Al8 Ni4 Se16]' _cell_volume [584.7758] _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 [ Al Al0 4 0.2421 0.5000 0.2500 1 Al Al1 4 0.2499 0.2499 0.8750 1 Ni Ni2 4 0.0000 0.2456 0.5000 1 Se Se3 8 0.0149 0.2457 0.2610 1 Se Se4 8 0.2466 0.4788 0.4923 1 ]
agm003978383
Cd2CrPt
data_[Cr2Cd4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1665] _cell_length_b [4.1665] _cell_length_c [8.2018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CrCd2Pt] _chemical_formula_sum '[Cr2 Cd4 Pt2]' _cell_volume [142.3785] _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 [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]
agm003324991
Ac2Pr2Tl7
data_[Ac4Pr4Tl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.8890] _cell_length_b [11.3625] _cell_length_c [8.0924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac2Pr2Tl7] _chemical_formula_sum '[Ac4 Pr4 Tl14]' _cell_volume [817.3391] _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 [ Ac Ac0 4 0.0000 0.3042 0.0000 1 Pr Pr1 4 0.1849 0.0000 0.5000 1 Tl Tl2 8 0.2500 0.2500 0.3069 1 Tl Tl3 4 0.0000 0.5000 0.3091 1 Tl Tl4 2 0.0000 0.0000 0.0000 1 ]
agm003866062
Mn2ScSi
data_[Sc1Mn2Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0615] _cell_length_b [3.0615] _cell_length_c [5.8445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScMn2Si] _chemical_formula_sum '[Sc1 Mn2 Si1]' _cell_volume [54.7793] _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 1 0.5000 0.5000 0.0000 1 Mn Mn1 2 0.0000 0.0000 0.2942 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]
agm001802151
CaNReTe2
data_[Ca1Re1Te2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8220] _cell_length_b [5.8220] _cell_length_c [4.3148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaReTe2N] _chemical_formula_sum '[Ca1 Re1 Te2 N1]' _cell_volume [146.2530] _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 1 0.0000 0.0000 0.0000 1 Re Re1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm004485318
F6Rb2RuTe
data_[Rb4Te2Ru2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.2379] _cell_length_b [7.2379] _cell_length_c [8.4251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2TeRuF6] _chemical_formula_sum '[Rb4 Te2 Ru2 F12]' _cell_volume [441.3706] _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 0.2500 1 Te Te1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 F F3 8 0.1930 0.1930 0.5000 1 F F4 4 0.0000 0.0000 0.2591 1 ]
agm001819374
Ga12Hg5Se3
data_[Ga96Hg40Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.2484] _cell_length_b [16.2484] _cell_length_c [16.2484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ga12Hg5Se3] _chemical_formula_sum '[Ga96 Hg40 Se24]' _cell_volume [4289.7876] _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 [ Ga Ga0 96 0.0026 0.4276 0.1578 1 Hg Hg1 24 0.0000 0.2500 0.3750 1 Hg Hg2 16 0.0000 0.0000 0.0000 1 Se Se3 24 0.0000 0.2500 0.1250 1 ]
oqmd-4937974
AgGeLiSeTe2
data_[Li4Ag4Ge4Te8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2495] _cell_length_b [12.6873] _cell_length_c [11.2464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiAgGeTe2Se] _chemical_formula_sum '[Li4 Ag4 Ge4 Te8 Se4]' _cell_volume [606.3394] _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 0.3529 0.7500 1 Ag Ag1 4 0.0000 0.3959 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Te Te3 8 0.0000 0.3430 0.0124 1 Se Se4 4 0.0000 0.0352 0.2500 1 ]
agm2000125435
PrSe2
data_[Pr1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8941] _cell_length_b [3.8941] _cell_length_c [17.8918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrSe2] _chemical_formula_sum '[Pr1 Se2]' _cell_volume [271.3183] _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 0.5000 1 Se Se1 2 0.5000 0.5000 0.4192 1 ]
agm004354347
As2PtTc
data_[Tc2As4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9625] _cell_length_b [4.8442] _cell_length_c [10.1040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TcAs2Pt] _chemical_formula_sum '[Tc2 As4 Pt2]' _cell_volume [145.0017] _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 [ Tc Tc0 2 0.0000 0.5000 0.2558 1 As As1 2 0.0000 0.0000 0.0546 1 As As2 2 0.0000 0.5000 0.7012 1 Pt Pt3 2 0.0000 0.0000 0.4884 1 ]
agm001354020
AgDyPrTc
data_[Pr4Dy4Tc4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1722] _cell_length_b [7.1722] _cell_length_c [7.1722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrDyTcAg] _chemical_formula_sum '[Pr4 Dy4 Tc4 Ag4]' _cell_volume [368.9395] _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 Dy Dy1 4 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
agm002747730
HgTaV2
data_[Ta4V8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3904] _cell_length_b [6.3904] _cell_length_c [6.3904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaV2Hg] _chemical_formula_sum '[Ta4 V8 Hg4]' _cell_volume [260.9614] _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 [ Ta Ta0 4 0.0000 0.0000 0.0000 1 V V1 8 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 ]