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agm004937614
Ag2F6LiRh
data_[Li3Ag6Rh3F18] 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 Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.7215] _cell_length_b [5.7215] _cell_length_c [13.7091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [LiAg2RhF6] _chemical_formula_sum '[Li3 Ag6 Rh3 F18]' _cell_volume [388.6453] _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 Ag Ag1 6 0.0000 0.0000 0.2496 1 Rh Rh2 3 -0.0000 0.0000 0.5000 1 F F3 18 0.0070 0.4282 0.2490 1 ]
oqmd-6715133
CDyN2O2Tm
data_[Dy1Tm1C1N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.6701] _cell_length_b [3.6701] _cell_length_c [8.1008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [DyTmC(NO)2] _chemical_formula_sum '[Dy1 Tm1 C1 N2 O2]' _cell_volume [94.4959] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.3333 0.6667 0.3226 1 Tm Tm1 1 0.6667 0.3333 0.6758 1 C C2 1 0.0000 0.0000 0.9985 1 N N3 1 0.0000 0.0000 0.1511 1 N N4 1 0.0000 0.0000 0.8462 1 O O5 1 0.3333 0.6667 0.6058 1 O O6 1 0.6667 0.3333 0.3999 1 ]
agm002150348
FeHg5
data_[Fe2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [6.9604] _cell_length_b [6.9604] _cell_length_c [5.4990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [FeHg5] _chemical_formula_sum '[Fe2 Hg10]' _cell_volume [266.4155] _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 [ Fe Fe0 2 0.0000 0.0000 0.4934 1 Hg Hg1 8 0.1615 0.3278 0.2562 1 Hg Hg2 2 0.0000 0.0000 0.9839 1 ]
agm002570430
PRe3Tl
data_[Tl1Re3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4502] _cell_length_b [4.4502] _cell_length_c [4.4502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlRe3P] _chemical_formula_sum '[Tl1 Re3 P1]' _cell_volume [88.1347] _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 Re Re1 3 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 ]
agm002003501
Mo2NiPa
data_[Pa3Ni3Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8843] _cell_length_b [2.8843] _cell_length_c [28.7228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaNiMo2] _chemical_formula_sum '[Pa3 Ni3 Mo6]' _cell_volume [206.9407] _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 [ Pa Pa0 3 0.0000 0.0000 0.0000 1 Ni Ni1 3 -0.0000 -0.0000 0.5000 1 Mo Mo2 6 0.0000 0.0000 0.0955 1 ]
agm002560635
Co3ORu
data_[Co3Ru1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8905] _cell_length_b [3.8905] _cell_length_c [3.8905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Co3RuO] _chemical_formula_sum '[Co3 Ru1 O1]' _cell_volume [58.8881] _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 [ Co Co0 3 0.0000 0.0000 0.5000 1 Ru Ru1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
agm003965412
CuSbTe2
data_[Cu2Sb2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8782] _cell_length_b [8.3975] _cell_length_c [4.1874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CuSbTe2] _chemical_formula_sum '[Cu2 Sb2 Te4]' _cell_volume [206.7004] _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 0.0000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.2753 0.0000 1 ]
agm004000510
LaOs2
data_[La4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3451] _cell_length_b [6.3451] _cell_length_c [6.3451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaOs2] _chemical_formula_sum '[La4 Os8]' _cell_volume [255.4566] _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 4 0.0000 0.0000 0.0000 1 Os Os1 8 0.2500 0.2500 0.2500 1 ]
agm005044600
AcBBeCo3
data_[Ac4Be4Co12B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4851] _cell_length_b [10.9926] _cell_length_c [5.5499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcBeCo3B] _chemical_formula_sum '[Ac4 Be4 Co12 B4]' _cell_volume [334.6302] _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 [ Ac Ac0 4 0.0000 0.2566 0.2500 1 Be Be1 4 0.0000 0.4026 0.7500 1 Co Co2 8 0.2455 0.0000 0.0000 1 Co Co3 4 0.0000 0.1930 0.7500 1 B B4 4 0.0000 0.0164 0.7500 1 ]
agm004820286
HfK2SnTe4
data_[K2Hf1Sn1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P2/m] _cell_length_a [7.8678] _cell_length_b [4.3798] _cell_length_c [8.4665] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3981] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2HfSnTe4] _chemical_formula_sum '[K2 Hf1 Sn1 Te4]' _cell_volume [279.8797] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.5000 1 K K1 1 0.5000 0.0000 0.5000 1 Hf Hf2 1 0.5000 0.5000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 Te Te4 2 0.2595 0.5000 0.2031 1 Te Te5 2 0.2858 0.0000 0.8040 1 ]
agm001209022
BaIn2Tm
data_[Ba1Tm1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7506] _cell_length_b [5.7506] _cell_length_c [3.8607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaTmIn2] _chemical_formula_sum '[Ba1 Tm1 In2]' _cell_volume [127.6696] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 ]
agm005861629
Pd9Te2Zn
data_[Zn1Te2Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0533] _cell_length_b [4.0533] _cell_length_c [11.9443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnTe2Pd9] _chemical_formula_sum '[Zn1 Te2 Pd9]' _cell_volume [196.2337] _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 1 0.0000 0.0000 0.0000 1 Te Te1 2 0.0000 0.0000 0.3198 1 Pd Pd2 4 0.0000 0.5000 0.1585 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3336 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
oqmd-7120346
MnOPPb
data_[Mn2P2Pb2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.6394] _cell_length_b [6.7013] _cell_length_c [6.8742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [MnPPbO] _chemical_formula_sum '[Mn2 P2 Pb2 O2]' _cell_volume [167.6544] _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 [ Mn Mn0 2 0.0000 0.1868 0.4765 1 P P1 2 0.0000 0.1487 0.8322 1 Pb Pb2 2 0.5000 0.3611 0.0438 1 O O3 2 0.5000 0.3064 0.4014 1 ]
agm001610053
BaBr2ITl
data_[Ba1Tl1I1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2547] _cell_length_b [6.2547] _cell_length_c [6.8317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaTlIBr2] _chemical_formula_sum '[Ba1 Tl1 I1 Br2]' _cell_volume [267.2668] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
agm003622912
ErFeSc2
data_[Er4Sc8Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5926] _cell_length_b [11.3866] _cell_length_c [8.4911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErSc2Fe] _chemical_formula_sum '[Er4 Sc8 Fe4]' _cell_volume [347.3510] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0734 0.7500 1 Sc Sc1 8 0.0000 0.3523 0.5681 1 Fe Fe2 4 0.0000 0.2519 0.2500 1 ]
agm003914429
BeCl2Tc
data_[Be1Tc1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.2650] _cell_length_b [3.0074] _cell_length_c [7.8305] _cell_angle_alpha [90.0000] _cell_angle_beta [96.0604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BeTcCl2] _chemical_formula_sum '[Be1 Tc1 Cl2]' _cell_volume [76.4583] _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 [ Be Be0 1 0.7831 0.5000 0.2913 1 Tc Tc1 1 0.3037 0.0000 0.4265 1 Cl Cl2 1 0.0156 0.0000 0.1253 1 Cl Cl3 1 0.3976 0.5000 0.6569 1 ]
agm003599011
AgHoTb
data_[Tb6Ho6Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0306] _cell_length_b [5.0306] _cell_length_c [24.5168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbHoAg] _chemical_formula_sum '[Tb6 Ho6 Ag6]' _cell_volume [537.3235] _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 [ Tb Tb0 6 0.0000 0.0000 0.1245 1 Ho Ho1 6 0.0000 0.0000 0.3747 1 Ag Ag2 6 0.0000 0.0000 0.2508 1 ]
agm002728656
CoS2Y
data_[Y4Co4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5001] _cell_length_b [6.5001] _cell_length_c [6.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YCoS2] _chemical_formula_sum '[Y4 Co4 S8]' _cell_volume [274.6363] _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 [ Y Y0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.0000 0.0000 0.0000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
agm005462394
Ir2Li
data_[Li4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.1988] _cell_length_b [6.1988] _cell_length_c [4.0813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [LiIr2] _chemical_formula_sum '[Li4 Ir8]' _cell_volume [156.8227] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2500 1 Ir Ir1 8 0.1461 0.3539 0.5000 1 ]
oqmd-6096690
La3Mg3Pd2Pt
data_[La3Mg3Pd2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6968] _cell_length_b [7.6968] _cell_length_c [4.1931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [La3Mg3Pd2Pt] _chemical_formula_sum '[La3 Mg3 Pd2 Pt1]' _cell_volume [215.1240] _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 3 0.0000 0.4133 0.5000 1 Mg Mg1 3 0.0000 0.7660 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
agm004891484
CaCe2O8P
data_[Ca1Ce2P1O8] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.2080] _cell_length_b [5.2080] _cell_length_c [6.4671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaCe2PO8] _chemical_formula_sum '[Ca1 Ce2 P1 O8]' _cell_volume [151.9089] _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 0.5000 1 Ce Ce1 2 0.3333 0.6667 0.8542 1 P P2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1542 0.3083 0.1532 1 O O4 2 0.3333 0.6667 0.5597 1 ]
agm2000030836
Br2Ca
data_[Ca4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Aem2] _cell_length_a [21.3652] _cell_length_b [6.6367] _cell_length_c [6.8396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [39] _chemical_formula_structural [CaBr2] _chemical_formula_sum '[Ca4 Br8]' _cell_volume [969.8089] _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 0.0840 0.2500 0.4981 1 Br Br1 4 0.0000 0.0000 0.2659 1 Br Br2 4 0.1490 0.2500 0.1379 1 ]
agm001082906
Ac2OPr4
data_[Ac4Pr8O2] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1009] _cell_length_b [5.1009] _cell_length_c [18.7274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2Pr4O] _chemical_formula_sum '[Ac4 Pr8 O2]' _cell_volume [487.2710] _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 0.0000 0.3292 1 Pr Pr1 4 0.0000 0.0000 0.1300 1 Pr Pr2 4 0.0000 0.5000 0.0000 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm003771695
Cd6HoMg
data_[Ho1Mg1Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5929] _cell_length_b [4.5929] _cell_length_c [8.6964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoMgCd6] _chemical_formula_sum '[Ho1 Mg1 Cd6]' _cell_volume [183.4498] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.5000 0.2585 1 Cd Cd3 1 0.5000 0.5000 0.0000 1 Cd Cd4 1 0.5000 0.5000 0.5000 1 ]
oqmd-3036925
AlAuBaCa
data_[Ba4Ca4Al4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8172] _cell_length_b [7.8172] _cell_length_c [7.8172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCaAlAu] _chemical_formula_sum '[Ba4 Ca4 Al4 Au4]' _cell_volume [477.6906] _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 [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ca Ca1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
agm005979660
Ac8CaSm2
data_[Ca2Ac16Sm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.8721] _cell_length_b [9.9127] _cell_length_c [16.5449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca(Ac4Sm)2] _chemical_formula_sum '[Ca2 Ac16 Sm4]' _cell_volume [963.0497] _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 2 0.0000 0.5000 0.5000 1 Ac Ac1 8 0.0000 0.2126 0.3391 1 Ac Ac2 4 0.0000 0.0000 0.1477 1 Ac Ac3 4 0.0000 0.3141 0.0000 1 Sm Sm4 4 0.0000 0.5000 0.2044 1 ]
agm005820091
Au2Ga3Th
data_[Th4Ga12Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.3599] _cell_length_b [8.3384] _cell_length_c [6.3335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThGa3Au2] _chemical_formula_sum '[Th4 Ga12 Au8]' _cell_volume [494.3113] _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 [ Th Th0 4 0.0000 0.3344 0.2500 1 Ga Ga1 8 0.1441 0.2878 0.7500 1 Ga Ga2 4 0.0000 0.0230 0.7500 1 Au Au3 8 0.2444 0.0000 0.0000 1 ]
agm001833309
BIrV
data_[V2B2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.6977] _cell_length_b [2.6977] _cell_length_c [9.3116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [VBIr] _chemical_formula_sum '[V2 B2 Ir2]' _cell_volume [67.7671] _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 0.0000 0.0000 0.6363 1 B B1 2 0.0000 0.0000 0.2941 1 Ir Ir2 2 0.0000 0.0000 0.9196 1 ]
agm004865025
ErLa2Nd4Pr
data_[La2Pr1Nd4Er1] 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 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1959] _cell_length_b [5.1959] _cell_length_c [10.4592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2PrNd4Er] _chemical_formula_sum '[La2 Pr1 Nd4 Er1]' _cell_volume [282.3742] _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 La La1 1 0.5000 0.5000 0.5000 1 Pr Pr2 1 0.5000 0.5000 0.0000 1 Nd Nd3 4 0.0000 0.5000 0.2532 1 Er Er4 1 0.0000 0.0000 0.5000 1 ]
agm006090245
AuRb3Sb4
data_[Rb6Sb8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.9660] _cell_length_b [14.0335] _cell_length_c [6.3034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Rb3Sb4Au] _chemical_formula_sum '[Rb6 Sb8 Au2]' _cell_volume [616.2013] _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 0.2440 0.1747 1 Rb Rb1 2 0.0000 0.0000 0.5506 1 Sb Sb2 4 0.0000 0.3698 0.6657 1 Sb Sb3 4 0.2368 0.5000 0.9515 1 Au Au4 2 0.0000 0.5000 0.3197 1 ]
agm001453343
BeLaPt2Sr
data_[Sr1La1Be1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3793] _cell_length_b [5.3793] _cell_length_c [5.2299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLaBePt2] _chemical_formula_sum '[Sr1 La1 Be1 Pt2]' _cell_volume [151.3398] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 Be Be2 1 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
agm002802435
B2BeHf
data_[Hf4Be4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.6522] _cell_length_b [3.6522] _cell_length_c [12.5732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [HfBeB2] _chemical_formula_sum '[Hf4 Be4 B8]' _cell_volume [167.7104] _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 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.2500 0.6250 1 ]
agm004853118
Ba2N4SmW
data_[Ba4Sm2W2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sm 1.1700 1.8500 1.2290 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.7684] _cell_length_b [7.3167] _cell_length_c [6.0054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Ba2SmWN4] _chemical_formula_sum '[Ba4 Sm2 W2 N8]' _cell_volume [341.3405] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2485 0.3369 0.4744 1 Sm Sm1 2 0.0000 0.8481 0.4887 1 W W2 2 0.0000 0.1502 0.0031 1 N N3 4 0.2076 0.2789 0.9395 1 N N4 2 0.0000 0.1207 0.3146 1 N N5 2 0.0000 0.9151 0.8656 1 ]
agm002280017
BrDyHO
data_[Dy2H2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.6304] _cell_length_b [3.6304] _cell_length_c [12.6884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [DyHBrO] _chemical_formula_sum '[Dy2 H2 Br2 O2]' _cell_volume [144.8304] _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 0.3333 0.6667 0.5146 1 H H1 2 0.0000 0.0000 0.3423 1 Br Br2 2 0.3333 0.6667 0.1717 1 O O3 2 0.0000 0.0000 0.4197 1 ]
agm003688572
Pu12Rh6Ru
data_[Pu36Ru3Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.8006] _cell_length_b [10.8006] _cell_length_c [11.3719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pu12RuRh6] _chemical_formula_sum '[Pu36 Ru3 Rh18]' _cell_volume [1148.8367] _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 [ Pu Pu0 18 0.0550 0.8199 0.4123 1 Pu Pu1 18 0.0562 0.1852 0.7934 1 Ru Ru2 3 0.0000 0.0000 0.0000 1 Rh Rh3 18 0.0527 0.4513 0.7092 1 ]
agm004580942
Cd2MoO6Rb2
data_[Rb4Cd4Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9084] _cell_length_b [9.8601] _cell_length_c [6.8882] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4130] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Cd2MoO6] _chemical_formula_sum '[Rb4 Cd4 Mo2 O12]' _cell_volume [380.7454] _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 0.1747 0.0000 1 Cd Cd1 4 0.0000 0.3364 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1972 0.1429 0.6722 1 O O4 4 0.2205 0.0000 0.3328 1 ]
agm002017621
NiScV
data_[Sc4V4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2863] _cell_length_b [3.0169] _cell_length_c [7.7289] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0241] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScVNi] _chemical_formula_sum '[Sc4 V4 Ni4]' _cell_volume [185.5554] _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 [ Sc Sc0 4 0.0724 0.0000 0.8308 1 V V1 4 0.1510 0.5000 0.5449 1 Ni Ni2 4 0.1580 0.5000 0.1742 1 ]
agm002139275
BrPt
data_[Pt8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.6207] _cell_length_b [6.6207] _cell_length_c [8.6886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [PtBr] _chemical_formula_sum '[Pt8 Br8]' _cell_volume [380.8505] _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 [ Pt Pt0 8 0.0000 0.2500 0.6250 1 Br Br1 8 0.0000 0.0000 0.1797 1 ]
oqmd-3150930
CrDyLu
data_[Dy4Lu4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9199] _cell_length_b [6.9199] _cell_length_c [6.9199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyLuCr] _chemical_formula_sum '[Dy4 Lu4 Cr4]' _cell_volume [331.3523] _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 [ Dy Dy0 4 0.2500 0.2500 0.7500 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 ]
agm005751597
FI2Nb
data_[Nb2I4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.7645] _cell_length_b [16.9116] _cell_length_c [4.1966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NbI2F] _chemical_formula_sum '[Nb2 I4 F2]' _cell_volume [267.1731] _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 [ Nb Nb0 2 0.0000 0.5000 0.0000 1 I I1 4 0.0000 0.1260 0.0000 1 F F2 2 0.0000 0.5000 0.5000 1 ]
agm005061543
InLiPaS4
data_[Li4Pa4In4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.7720] _cell_length_b [8.0237] _cell_length_c [11.1071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiPaInS4] _chemical_formula_sum '[Li4 Pa4 In4 S16]' _cell_volume [692.6401] _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 0.2500 0.3652 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.7500 1 S S3 8 0.0000 0.0188 0.7577 1 S S4 8 0.2351 0.2500 0.0004 1 ]
agm004107304
AuCu2Mo
data_[Cu4Mo2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7123] _cell_length_b [4.6209] _cell_length_c [9.2792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Cu2MoAu] _chemical_formula_sum '[Cu4 Mo2 Au2]' _cell_volume [116.2984] _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 0.0000 0.0000 0.0134 1 Cu Cu1 2 0.0000 0.5000 0.7362 1 Mo Mo2 2 0.0000 0.0000 0.4885 1 Au Au3 2 0.0000 0.5000 0.2619 1 ]
agm001366578
AcAuTlZn
data_[Ac4Tl4Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4329] _cell_length_b [7.4329] _cell_length_c [7.4329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcTlZnAu] _chemical_formula_sum '[Ac4 Tl4 Zn4 Au4]' _cell_volume [410.6553] _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 [ Ac Ac0 4 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm002656275
As2CaLa
data_[Ca4La4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3977] _cell_length_b [7.3977] _cell_length_c [7.3977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaLaAs2] _chemical_formula_sum '[Ca4 La4 As8]' _cell_volume [404.8439] _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 La La1 4 0.0000 0.0000 0.5000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
agm005492743
IrTc
data_[Tc4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2911] _cell_length_b [4.2911] _cell_length_c [7.9837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TcIr] _chemical_formula_sum '[Tc4 Ir4]' _cell_volume [127.3137] _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 [ Tc Tc0 4 0.3333 0.6667 0.0904 1 Ir Ir1 2 0.0000 0.0000 0.2500 1 Ir Ir2 2 0.3333 0.6667 0.7500 1 ]
agm005679721
GeHgTm
data_[Tm4Hg4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1606] _cell_length_b [16.8210] _cell_length_c [3.9167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmHgGe] _chemical_formula_sum '[Tm4 Hg4 Ge4]' _cell_volume [274.1126] _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 [ Tm Tm0 4 0.0000 0.0929 0.7500 1 Hg Hg1 4 0.0000 0.2814 0.7500 1 Ge Ge2 4 0.0000 0.4484 0.7500 1 ]
agm001232669
InTh2Zn
data_[Th2Zn1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8766] _cell_length_b [4.8766] _cell_length_c [4.4837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Th2ZnIn] _chemical_formula_sum '[Th2 Zn1 In1]' _cell_volume [106.6279] _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 [ Th Th0 2 0.0000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.5000 1 ]
agm004024417
MoScTc2
data_[Sc1Tc2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8268] _cell_length_b [4.4539] _cell_length_c [5.1755] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7621] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ScTc2Mo] _chemical_formula_sum '[Sc1 Tc2 Mo1]' _cell_volume [63.7928] _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 0.2472 0.5000 0.7548 1 Tc Tc1 1 0.7372 0.5000 0.2530 1 Tc Tc2 1 0.9919 0.0000 0.9965 1 Mo Mo3 1 0.5237 0.0000 0.4957 1 ]
agm005890624
BMoRe4
data_[Re8B2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0189] _cell_length_b [5.4342] _cell_length_c [6.8074] _cell_angle_alpha [103.4825] _cell_angle_beta [111.3486] _cell_angle_gamma [90.3699] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Re4BMo] _chemical_formula_sum '[Re8 B2 Mo2]' _cell_volume [167.3006] _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 [ Re Re0 2 0.0168 0.9508 0.2169 1 Re Re1 2 0.1778 0.4698 0.2047 1 Re Re2 2 0.3698 0.8470 0.5862 1 Re Re3 2 0.4065 0.7327 0.9970 1 B B4 2 0.3010 0.1051 0.1040 1 Mo Mo5 2 0.2191 0.3442 0.6012 1 ]
agm003331471
Ba3Li3Tl2
data_[Ba12Li12Tl8] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3531] _cell_length_b [12.4500] _cell_length_c [17.1631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ba3Li3Tl2] _chemical_formula_sum '[Ba12 Li12 Tl8]' _cell_volume [1143.8536] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0000 0.0981 0.6044 1 Ba Ba1 4 0.0000 0.3945 0.7500 1 Li Li2 8 0.0000 0.3614 0.5323 1 Li Li3 4 0.0000 0.2959 0.2500 1 Tl Tl4 8 0.0000 0.1938 0.0994 1 ]
agm001029219
CuErV
data_[Er2V2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4280] _cell_length_b [3.4280] _cell_length_c [9.4373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErVCu] _chemical_formula_sum '[Er2 V2 Cu2]' _cell_volume [110.9012] _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 2 0.0000 0.0000 0.3162 1 V V1 2 0.5000 0.5000 0.1042 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Cu Cu3 1 0.5000 0.5000 0.5000 1 ]
oqmd-4985510
Ir2PdZn
data_[Zn4Ir8Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1869] _cell_length_b [6.1869] _cell_length_c [6.1869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnIr2Pd] _chemical_formula_sum '[Zn4 Ir8 Pd4]' _cell_volume [236.8172] _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 [ Zn Zn0 4 0.2500 0.2500 0.7500 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
oqmd-6777317
BeGa2Rh4Sc
data_[Sc1Be1Ga2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2513] _cell_length_b [4.2513] _cell_length_c [6.1104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScBe(GaRh2)2] _chemical_formula_sum '[Sc1 Be1 Ga2 Rh4]' _cell_volume [110.4354] _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 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 Rh Rh4 4 0.0000 0.5000 0.2325 1 ]
agm002641206
B2RbTi
data_[Rb4Ti4B8] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4414] _cell_length_b [6.4414] _cell_length_c [6.4414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbTiB2] _chemical_formula_sum '[Rb4 Ti4 B8]' _cell_volume [267.2587] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 B B2 8 0.2500 0.2500 0.2500 1 ]
agm005135165
Pa2Pm2Ru5Zr
data_[Pm4Zr2Pa4Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.8994] _cell_length_b [10.8994] _cell_length_c [3.4537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pm2ZrPa2Ru5] _chemical_formula_sum '[Pm4 Zr2 Pa4 Ru10]' _cell_volume [410.2944] _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 4 0.1679 0.3321 0.0000 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Pa Pa2 4 0.1448 0.6448 0.0000 1 Ru Ru3 8 0.0487 0.7986 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
agm006016868
GaRh12U4
data_[U8Ga2Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.2534] _cell_length_b [8.2534] _cell_length_c [8.2534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [U4GaRh12] _chemical_formula_sum '[U8 Ga2 Rh24]' _cell_volume [562.2068] _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 [ U U0 8 0.2500 0.2500 0.2500 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Rh Rh2 12 0.0000 0.0000 0.2860 1 Rh Rh3 12 0.0000 0.2500 0.5000 1 ]
agm003774333
CdCoPt6
data_[Cd1Co1Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9638] _cell_length_b [3.9638] _cell_length_c [7.9503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdCoPt6] _chemical_formula_sum '[Cd1 Co1 Pt6]' _cell_volume [124.9130] _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 [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.5000 0.2638 1 Pt Pt3 1 0.5000 0.5000 0.0000 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]
agm002995974
Bi2MgY2
data_[Y4Mg2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.5563] _cell_length_b [8.5563] _cell_length_c [4.1100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2MgBi2] _chemical_formula_sum '[Y4 Mg2 Bi4]' _cell_volume [300.8919] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1445 0.3555 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.1601 0.6601 0.5000 1 ]
oqmd-3955289
InNOV
data_[V2In2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.4302] _cell_length_b [6.0620] _cell_length_c [5.7145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [VInNO] _chemical_formula_sum '[V2 In2 N2 O2]' _cell_volume [118.8276] _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 0.5000 0.3344 0.9949 1 In In1 2 0.0000 0.1607 0.5081 1 N N2 2 0.0000 0.1819 0.8896 1 O O3 2 0.5000 0.3448 0.3614 1 ]
agm001552099
Ge2InSnV
data_[V1In1Sn1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7979] _cell_length_b [4.7979] _cell_length_c [5.2492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VInSnGe2] _chemical_formula_sum '[V1 In1 Sn1 Ge2]' _cell_volume [120.8352] _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 [ V V0 1 0.0000 0.0000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Ge Ge3 2 0.0000 0.5000 0.0000 1 ]
agm005841326
CrPt9Ta2
data_[Ta2Cr1Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9872] _cell_length_b [3.9872] _cell_length_c [11.9082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2CrPt9] _chemical_formula_sum '[Ta2 Cr1 Pt9]' _cell_volume [189.3120] _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 [ Ta Ta0 2 0.0000 0.0000 0.3256 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.1700 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3354 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
agm004907609
Br8KPb2Sn
data_[K1Sn1Pb2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8987] _cell_length_b [9.1638] _cell_length_c [7.2239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9919] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KSn(PbBr4)2] _chemical_formula_sum '[K1 Sn1 Pb2 Br8]' _cell_volume [456.6124] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.0000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.5000 0.2487 0.5000 1 Br Br3 4 0.2358 0.2167 0.1608 1 Br Br4 2 0.2414 0.0000 0.6825 1 Br Br5 2 0.2722 0.5000 0.6396 1 ]
agm004877430
DyO8Se2Tl
data_[Dy2Tl2Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2793] _cell_length_b [5.8069] _cell_length_c [8.5719] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8855] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyTl(SeO4)2] _chemical_formula_sum '[Dy2 Tl2 Se4 O16]' _cell_volume [461.6388] _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 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Se Se2 4 0.1394 0.5000 0.7817 1 O O3 8 0.0362 0.2659 0.8102 1 O O4 4 0.1992 0.5000 0.6035 1 O O5 4 0.2309 0.0000 0.0782 1 ]
oqmd-6234561
LaPbSn6Y2
data_[La2Y4Sn12Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4673] _cell_length_b [26.6673] _cell_length_c [4.5298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaY2Sn6Pb] _chemical_formula_sum '[La2 Y4 Sn12 Pb2]' _cell_volume [539.6401] _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 0.0000 1 Y Y1 4 0.0000 0.3091 0.5000 1 Sn Sn2 4 0.0000 0.1000 0.5000 1 Sn Sn3 4 0.0000 0.2117 0.0000 1 Sn Sn4 4 0.0000 0.3993 0.0000 1 Pb Pb5 2 0.0000 0.5000 0.5000 1 ]
agm006082404
Ho7Sc4Y
data_[Y1Ho7Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0118] _cell_length_b [6.9399] _cell_length_c [8.5255] _cell_angle_alpha [89.9496] _cell_angle_beta [76.3457] _cell_angle_gamma [89.9703] _symmetry_Int_Tables_number [2] _chemical_formula_structural [YHo7Sc4] _chemical_formula_sum '[Y1 Ho7 Sc4]' _cell_volume [345.6431] _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 [ Y Y0 1 0.0000 0.0000 0.0000 1 Ho Ho1 2 0.2242 0.9997 0.3369 1 Ho Ho2 2 0.2838 0.2562 0.6598 1 Ho Ho3 2 0.4969 0.7450 0.9952 1 Ho Ho4 1 0.0000 0.5000 0.0000 1 Sc Sc5 2 0.2162 0.5001 0.3392 1 Sc Sc6 2 0.2756 0.7449 0.6618 1 ]
agm003520756
Cu8Ni2Pr
data_[Pr1Cu8Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8496] _cell_length_b [4.8496] _cell_length_c [8.1759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr(Cu4Ni)2] _chemical_formula_sum '[Pr1 Cu8 Ni2]' _cell_volume [192.2848] _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 0.5000 0.5000 0.5000 1 Cu Cu1 8 0.2476 0.2476 0.2082 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 ]
agm001454772
PbPtSi2Zr
data_[Zr1Si2Pt1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9959] _cell_length_b [4.9959] _cell_length_c [5.5295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrSi2PtPb] _chemical_formula_sum '[Zr1 Si2 Pt1 Pb1]' _cell_volume [138.0083] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 ]
agm003518762
Au8Cd2Tm
data_[Tm2Cd4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1933] _cell_length_b [4.2640] _cell_length_c [6.7389] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9202] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm(CdAu4)2] _chemical_formula_sum '[Tm2 Cd4 Au16]' _cell_volume [419.8249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.5000 0.0000 1 Cd Cd1 4 0.2242 0.0000 0.6471 1 Au Au2 4 0.0426 0.0000 0.7258 1 Au Au3 4 0.0947 0.5000 0.4547 1 Au Au4 4 0.1370 0.0000 0.1866 1 Au Au5 4 0.1804 0.5000 0.9121 1 ]
agm001125506
CaCd2Na
data_[Na1Ca1Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8000] _cell_length_b [3.8000] _cell_length_c [7.5437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaCaCd2] _chemical_formula_sum '[Na1 Ca1 Cd2]' _cell_volume [108.9306] _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 0.5000 0.5000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Cd Cd2 2 0.0000 0.0000 0.2383 1 ]
agm003568065
In3La5Tb
data_[La10Tb2In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.7014] _cell_length_b [9.7014] _cell_length_c [7.0520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [La5TbIn3] _chemical_formula_sum '[La10 Tb2 In6]' _cell_volume [574.7906] _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 6 0.0000 0.3406 0.7500 1 La La1 4 0.3333 0.6667 0.5000 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 In In3 6 0.0000 0.3214 0.2500 1 ]
agm005190485
BiPmTeY
data_[Pm1Y1Bi1Te1] 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 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4828] _cell_length_b [4.4828] _cell_length_c [6.3192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmYBiTe] _chemical_formula_sum '[Pm1 Y1 Bi1 Te1]' _cell_volume [126.9884] _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 [ Pm Pm0 1 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 Te Te3 1 0.5000 0.5000 0.5000 1 ]
agm003702690
AsCu7I12
data_[Cu21As3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.5113] _cell_length_b [14.5113] _cell_length_c [9.6915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cu7AsI12] _chemical_formula_sum '[Cu21 As3 I36]' _cell_volume [1767.3876] _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 [ Cu Cu0 18 0.0561 0.1747 0.8388 1 Cu Cu1 3 0.0000 0.0000 0.5000 1 As As2 3 0.0000 0.0000 0.0000 1 I I3 18 0.0285 0.5783 0.6557 1 I I4 18 0.0702 0.1752 0.3248 1 ]
oqmd-3034922
AgAsAuCu
data_[Cu4Ag4As4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4974] _cell_length_b [6.4974] _cell_length_c [6.4974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CuAgAsAu] _chemical_formula_sum '[Cu4 Ag4 As4 Au4]' _cell_volume [274.2943] _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 [ Cu Cu0 4 0.2500 0.2500 0.7500 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
oqmd-8024620
B4MoNd
data_[Nd2B8Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1960] _cell_length_b [5.5300] _cell_length_c [7.3757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NdB4Mo] _chemical_formula_sum '[Nd2 B8 Mo2]' _cell_volume [130.3579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.5000 1 B B1 8 0.0000 0.3391 0.2563 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 ]
agm001973878
Dy2NTh
data_[Dy6Th3N3] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4284] _cell_length_b [3.4284] _cell_length_c [28.9183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2ThN] _chemical_formula_sum '[Dy6 Th3 N3]' _cell_volume [294.3568] _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 [ Dy Dy0 6 0.0000 0.0000 0.1202 1 Th Th1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
agm004824269
Nd4PPbSe2
data_[Nd4P1Pb1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4639] _cell_length_b [4.3042] _cell_length_c [7.5041] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4086] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd4PPbSe2] _chemical_formula_sum '[Nd4 P1 Pb1 Se2]' _cell_volume [227.3776] _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 0.2401 0.5000 0.2344 1 Nd Nd1 2 0.2515 0.0000 0.7638 1 P P2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.5000 0.5000 1 Se Se4 1 0.5000 0.0000 0.5000 1 Se Se5 1 0.5000 0.5000 0.0000 1 ]
agm002878685
BiPt2Tl
data_[Tl4Bi4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.5674] _cell_length_b [4.5674] _cell_length_c [17.9485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlBiPt2] _chemical_formula_sum '[Tl4 Bi4 Pt8]' _cell_volume [374.4306] _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 0.5000 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2380 0.2500 0.1250 1 ]
agm001223025
BiNdSc2
data_[Nd1Sc2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7807] _cell_length_b [4.7807] _cell_length_c [4.6098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdSc2Bi] _chemical_formula_sum '[Nd1 Sc2 Bi1]' _cell_volume [105.3580] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 ]
agm002021124
AsCrSi
data_[Cr2Si2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2036] _cell_length_b [3.5931] _cell_length_c [8.0074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CrSiAs] _chemical_formula_sum '[Cr2 Si2 As2]' _cell_volume [92.1703] _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 0.5000 0.0040 1 Si Si1 2 0.0000 0.5000 0.4801 1 As As2 2 0.0000 0.0000 0.2498 1 ]
agm003718837
KPtSn3
data_[K4Sn12Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8285] _cell_length_b [7.4195] _cell_length_c [9.6013] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0931] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KSn3Pt] _chemical_formula_sum '[K4 Sn12 Pt4]' _cell_volume [569.5525] _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 0.3714 0.5717 0.2869 1 Sn Sn1 4 0.0331 0.6250 0.8567 1 Sn Sn2 4 0.1908 0.5553 0.5706 1 Sn Sn3 4 0.3483 0.1027 0.3955 1 Pt Pt4 4 0.0793 0.2355 0.4288 1 ]
agm003971980
In2MoOs
data_[In4Mo2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9454] _cell_length_b [4.7381] _cell_length_c [10.9376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [In2MoOs] _chemical_formula_sum '[In4 Mo2 Os2]' _cell_volume [152.6378] _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 [ In In0 2 0.0000 0.0000 0.0311 1 In In1 2 0.0000 0.5000 0.2290 1 Mo Mo2 2 0.0000 0.0000 0.4663 1 Os Os3 2 0.0000 0.5000 0.7736 1 ]
agm001642899
BeFeHZr2
data_[Zr2Be1Fe1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4565] _cell_length_b [4.4565] _cell_length_c [3.3804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2BeFeH] _chemical_formula_sum '[Zr2 Be1 Fe1 H1]' _cell_volume [67.1351] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm001120216
Dy2PmPt
data_[Pm1Dy2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5703] _cell_length_b [3.5703] _cell_length_c [8.6055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmDy2Pt] _chemical_formula_sum '[Pm1 Dy2 Pt1]' _cell_volume [109.6974] _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 [ Pm Pm0 1 0.5000 0.5000 0.5000 1 Dy Dy1 2 0.0000 0.0000 0.1903 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 ]
agm005991747
Ho3MgSm6
data_[Sm12Ho6Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.2197] _cell_length_b [5.0531] _cell_length_c [11.2931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4676] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sm6Ho3Mg] _chemical_formula_sum '[Sm12 Ho6 Mg2]' _cell_volume [640.2315] _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 [ Sm Sm0 2 0.0488 0.7500 0.8981 1 Sm Sm1 2 0.1499 0.7500 0.1976 1 Sm Sm2 2 0.1503 0.2500 0.6950 1 Sm Sm3 2 0.2484 0.7500 0.4993 1 Sm Sm4 2 0.3473 0.2500 0.2999 1 Sm Sm5 2 0.4485 0.7500 0.1020 1 Ho Ho6 2 0.2489 0.2500 0.9964 1 Ho Ho7 2 0.3503 0.7500 0.7966 1 Ho Ho8 2 0.4503 0.2500 0.6000 1 Mg Mg9 2 0.0468 0.2500 0.4046 1 ]
agm004357208
Pt2SiZr
data_[Zr4Si4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4247] _cell_length_b [6.4247] _cell_length_c [6.4247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrSiPt2] _chemical_formula_sum '[Zr4 Si4 Pt8]' _cell_volume [265.1930] _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 [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Si Si1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
oqmd-6810792
Dy2In3Pt2Tb
data_[Tb2Dy4In6Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6202] _cell_length_b [13.3798] _cell_length_c [7.7212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbDy2In3Pt2] _chemical_formula_sum '[Tb2 Dy4 In6 Pt4]' _cell_volume [373.9969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.4210 1 Dy Dy1 4 0.0000 0.2105 0.7895 1 In In2 4 0.5000 0.1152 0.1151 1 In In3 2 0.5000 0.0000 0.7698 1 Pt Pt4 4 0.5000 0.1669 0.5001 1 ]
agm003713090
CSiV3
data_[V6Si2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.0839] _cell_length_b [3.9595] _cell_length_c [7.3925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [V3SiC] _chemical_formula_sum '[V6 Si2 C2]' _cell_volume [119.5372] _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 0.2500 0.0000 0.0940 1 V V1 2 0.2500 0.0000 0.6333 1 V V2 2 0.2500 0.5000 0.3676 1 Si Si3 2 0.2500 0.5000 0.8661 1 C C4 2 0.2500 0.0000 0.3649 1 ]
oqmd-1998668
FeSm3
data_[Sm6Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6708] _cell_length_b [4.6708] _cell_length_c [9.7719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm3Fe] _chemical_formula_sum '[Sm6 Fe2]' _cell_volume [213.1870] _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 [ Sm Sm0 4 0.0000 0.5000 0.2500 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 ]
agm005571464
Sn2Tc2Th7
data_[Th14Tc4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8330] _cell_length_b [16.4380] _cell_length_c [10.1455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Th7(TcSn)2] _chemical_formula_sum '[Th14 Tc4 Sn4]' _cell_volume [639.2366] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.1544 0.7372 1 Th Th1 4 0.0000 0.1798 0.1010 1 Th Th2 4 0.0000 0.3654 0.8989 1 Th Th3 2 0.0000 0.5000 0.4660 1 Tc Tc4 4 0.0000 0.2705 0.4141 1 Sn Sn5 2 0.0000 0.0000 0.2383 1 Sn Sn6 2 0.0000 0.5000 0.1395 1 ]
oqmd-3166909
H2LuO4Si
data_[Lu4Si4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7874] _cell_length_b [6.4321] _cell_length_c [11.2311] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4318] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LuSi(HO2)2] _chemical_formula_sum '[Lu4 Si4 H8 O16]' _cell_volume [333.3723] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0088 0.7441 0.3276 1 Si Si1 4 0.2673 0.7318 0.1023 1 H H2 4 0.3579 0.2398 0.5027 1 H H3 4 0.4627 0.5154 0.7436 1 O O4 4 0.0643 0.2438 0.9921 1 O O5 4 0.2113 0.5426 0.2017 1 O O6 4 0.2496 0.5543 0.7013 1 O O7 4 0.4103 0.7344 0.9763 1 ]
agm001014946
CdNRu
data_[Cd4Ru4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6467] _cell_length_b [3.1547] _cell_length_c [6.2847] _cell_angle_alpha [90.0000] _cell_angle_beta [121.8261] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CdRuN] _chemical_formula_sum '[Cd4 Ru4 N4]' _cell_volume [179.3509] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1014 0.5000 0.8074 1 Ru Ru1 4 0.1408 0.0000 0.2532 1 N N2 4 0.2302 0.0000 0.6287 1 ]
agm005154460
ErHo2Pm5Y
data_[Pm20Y4Ho8Er4] 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 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6328] _cell_length_b [20.2183] _cell_length_c [10.7134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm5YHo2Er] _chemical_formula_sum '[Pm20 Y4 Ho8 Er4]' _cell_volume [1220.0972] _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 [ Pm Pm0 4 0.0000 0.0170 0.0187 1 Pm Pm1 4 0.0000 0.2810 0.3105 1 Pm Pm2 4 0.0000 0.2985 0.7077 1 Pm Pm3 4 0.0000 0.3872 0.0215 1 Pm Pm4 4 0.0000 0.4821 0.7426 1 Y Y5 4 0.0000 0.1998 0.0107 1 Ho Ho6 4 0.0000 0.1115 0.7382 1 Ho Ho7 4 0.0000 0.1147 0.3125 1 Er Er8 4 0.0000 0.4094 0.4617 1 ]
agm001802364
CoNPtTe2
data_[Co1Te2Pt1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2016] _cell_length_b [5.2016] _cell_length_c [3.3396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoTe2PtN] _chemical_formula_sum '[Co1 Te2 Pt1 N1]' _cell_volume [90.3589] _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 [ Co Co0 1 0.0000 0.0000 0.0000 1 Te Te1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm006109889
Bi6In12Pb
data_[In36Bi18Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.5670] _cell_length_b [13.5670] _cell_length_c [10.8369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [In12Bi6Pb] _chemical_formula_sum '[In36 Bi18 Pb3]' _cell_volume [1727.4390] _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 [ In In0 18 0.0000 0.7418 0.0000 1 In In1 18 0.0689 0.5345 0.1202 1 Bi Bi2 18 0.0823 0.1646 0.7395 1 Pb Pb3 3 0.0000 0.0000 0.0000 1 ]
agm001107491
HoNNd3
data_[Nd3Ho1N1] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1422] _cell_length_b [5.1422] _cell_length_c [5.1422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nd3HoN] _chemical_formula_sum '[Nd3 Ho1 N1]' _cell_volume [135.9677] _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 3 0.0000 0.0000 0.5000 1 Ho Ho1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
oqmd-9897483
ErIrPd2Sn3Tm2
data_[Er2Tm4Sn6Ir2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8175] _cell_length_b [13.1701] _cell_length_c [7.5985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ErTm2Sn3IrPd2] _chemical_formula_sum '[Er2 Tm4 Sn6 Ir2 Pd4]' _cell_volume [382.0318] _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 2 0.0000 0.0000 0.3985 1 Tm Tm1 4 0.0000 0.1991 0.8009 1 Sn Sn2 4 0.5000 0.1313 0.1311 1 Sn Sn3 2 0.5000 0.0000 0.7374 1 Pd Pd4 4 0.5000 0.1672 0.5003 1 Ir Ir5 2 0.0000 0.0000 0.9994 1 ]
agm004477586
Cs2I7Pt
data_[Cs4Pt2I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.4583] _cell_length_b [8.4583] _cell_length_c [12.7056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2PtI7] _chemical_formula_sum '[Cs4 Pt2 I14]' _cell_volume [908.9987] _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 [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 I I2 8 0.2309 0.2309 0.0000 1 I I3 4 0.0000 0.0000 0.2119 1 I I4 2 0.0000 0.0000 0.5000 1 ]
agm003010226
AgHg2Rh2
data_[Ag2Hg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3105] _cell_length_b [7.3105] _cell_length_c [3.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ag(HgRh)2] _chemical_formula_sum '[Ag2 Hg4 Rh4]' _cell_volume [187.1883] _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 [ Ag Ag0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.1689 0.6689 0.5000 1 Rh Rh2 4 0.1294 0.3706 0.0000 1 ]
agm004959600
LiNpS6U2
data_[Li3Np3U6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.8675] _cell_length_b [6.8675] _cell_length_c [18.2079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LiNp(US3)2] _chemical_formula_sum '[Li3 Np3 U6 S18]' _cell_volume [743.6803] _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 0.6859 1 Np Np1 3 0.0000 0.0000 0.1834 1 U U2 3 0.0000 0.0000 0.4882 1 U U3 3 0.0000 0.0000 0.9861 1 S S4 9 0.0062 0.7010 0.5822 1 S S5 9 0.0134 0.3068 0.0827 1 ]
agm005957616
Cs2CuI5
data_[Cs8Cu4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [12.3730] _cell_length_b [13.0156] _cell_length_c [10.0318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [Cs2CuI5] _chemical_formula_sum '[Cs8 Cu4 I20]' _cell_volume [1615.5408] _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 8 0.2500 0.2500 0.2849 1 Cu Cu1 4 0.0000 0.0000 0.0373 1 I I2 8 0.0000 0.1889 0.0366 1 I I3 8 0.2429 0.0000 0.5329 1 I I4 4 0.0000 0.0000 0.5317 1 ]