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agm003835860
BrScTe2
data_[Sc1Te2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8536] _cell_length_b [3.8536] _cell_length_c [7.3811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTe2Br] _chemical_formula_sum '[Sc1 Te2 Br1]' _cell_volume [109.6105] _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 Te Te1 2 0.0000 0.0000 0.3056 1 Br Br2 1 0.5000 0.5000 0.0000 1 ]
agm003722833
BiHf3Mn
data_[Hf12Mn4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.9535] _cell_length_b [13.3753] _cell_length_c [4.7295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Hf3MnBi] _chemical_formula_sum '[Hf12 Mn4 Bi4]' _cell_volume [439.8660] _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 0.1232 0.0000 1 Hf Hf1 4 0.2088 0.5000 0.5000 1 Hf Hf2 4 0.2500 0.2500 0.5000 1 Mn Mn3 4 0.0000 0.1030 0.5000 1 Bi Bi4 4 0.0000 0.3593 0.0000 1 ]
agm004908785
Br8Ca2CsIn
data_[Cs1Ca2In1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7725] _cell_length_b [9.3160] _cell_length_c [6.9769] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3755] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CsCa2InBr8] _chemical_formula_sum '[Cs1 Ca2 In1 Br8]' _cell_volume [440.0681] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.5000 0.0000 1 Ca Ca1 2 0.5000 0.2468 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 Br Br3 4 0.2447 0.1992 0.1542 1 Br Br4 2 0.2503 0.0000 0.6684 1 Br Br5 2 0.2671 0.5000 0.5929 1 ]
agm004621323
Ce3ErP6Th2
data_[Ce6Er2Th4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0897] _cell_length_b [12.2782] _cell_length_c [7.0939] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4704] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3Er(ThP3)2] _chemical_formula_sum '[Ce6 Er2 Th4 P12]' _cell_volume [582.2009] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1674 0.5000 1 Ce Ce1 2 0.0000 0.5000 0.5000 1 Er Er2 2 0.0000 0.0000 0.0000 1 Th Th3 4 0.0000 0.3336 0.0000 1 P P4 8 0.2469 0.1640 0.2492 1 P P5 4 0.2444 0.0000 0.7496 1 ]
agm005695903
CrReTi
data_[Ti4Cr4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.9042] _cell_length_b [5.1606] _cell_length_c [7.0706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [TiCrRe] _chemical_formula_sum '[Ti4 Cr4 Re4]' _cell_volume [178.9478] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.2500 0.6249 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
agm004076103
LiSiSr2
data_[Sr2Li1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8278] _cell_length_b [3.8278] _cell_length_c [8.6535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sr2LiSi] _chemical_formula_sum '[Sr2 Li1 Si1]' _cell_volume [126.7880] _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 0.0000 0.0000 0.9205 1 Sr Sr1 1 0.5000 0.5000 0.3150 1 Li Li2 1 0.0000 0.0000 0.5748 1 Si Si3 1 0.5000 0.5000 0.6896 1 ]
agm003735490
CoCuZn4
data_[Zn4Co1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.1747] _cell_length_b [4.1747] _cell_length_c [5.2451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Zn4CoCu] _chemical_formula_sum '[Zn4 Co1 Cu1]' _cell_volume [79.1661] _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 4 0.3333 0.6667 0.7575 1 Co Co1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 ]
agm003957831
IrMnSb2
data_[Mn4Sb8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8121] _cell_length_b [6.8121] _cell_length_c [6.8121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnSb2Ir] _chemical_formula_sum '[Mn4 Sb8 Ir4]' _cell_volume [316.1093] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.7500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
agm004289666
La3Ru
data_[La3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5893] _cell_length_b [5.5893] _cell_length_c [5.5893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La3Ru] _chemical_formula_sum '[La3 Ru1]' _cell_volume [174.6100] _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 0.0000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 ]
agm002565710
OSc3Y
data_[Y1Sc3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6490] _cell_length_b [4.6490] _cell_length_c [4.6490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YSc3O] _chemical_formula_sum '[Y1 Sc3 O1]' _cell_volume [100.4786] _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 0.5000 0.5000 0.5000 1 Sc Sc1 3 0.0000 0.0000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
agm005112100
Dy2HoSe
data_[Dy6Ho3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7836] _cell_length_b [3.7836] _cell_length_c [28.1215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Dy2HoSe] _chemical_formula_sum '[Dy6 Ho3 Se3]' _cell_volume [348.6500] _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 3 0.0000 0.0000 0.7327 1 Dy Dy1 3 0.0000 0.0000 0.9336 1 Ho Ho2 3 0.0000 0.0000 0.5004 1 Se Se3 3 0.0000 0.0000 0.3333 1 ]
oqmd-2315368
BMo2Pd
data_[B4Mo8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0414] _cell_length_b [6.0414] _cell_length_c [6.0414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BMo2Pd] _chemical_formula_sum '[B4 Mo8 Pd4]' _cell_volume [220.5056] _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 [ B B0 4 0.2500 0.2500 0.7500 1 Mo Mo1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
agm004732806
InTb3Te8Tl4
data_[Tb9Tl12In3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9304] _cell_length_b [8.9304] _cell_length_c [24.3634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb3Tl4InTe8] _chemical_formula_sum '[Tb9 Tl12 In3 Te24]' _cell_volume [1682.7001] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 9 0.0000 0.5000 0.0000 1 Tl Tl1 9 0.0000 0.5000 0.5000 1 Tl Tl2 3 -0.0000 -0.0000 0.5000 1 In In3 3 -0.0000 -0.0000 0.0000 1 Te Te4 18 0.0038 0.5019 0.7374 1 Te Te5 6 0.0000 0.0000 0.2615 1 ]
agm001350557
AgCaIrSc
data_[Ca4Sc4Ag4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8195] _cell_length_b [6.8195] _cell_length_c [6.8195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaScAgIr] _chemical_formula_sum '[Ca4 Sc4 Ag4 Ir4]' _cell_volume [317.1400] _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 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
agm001181436
NdTbTh4
data_[Tb4Nd4Th16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4097] _cell_length_b [9.4097] _cell_length_c [9.4097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbNdTh4] _chemical_formula_sum '[Tb4 Nd4 Th16]' _cell_volume [833.1578] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.2500 0.2500 0.7500 1 Th Th2 16 0.1252 0.1252 0.3748 1 ]
agm004090461
Co2LaOs
data_[La3Co6Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8439] _cell_length_b [2.8439] _cell_length_c [27.6087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaCo2Os] _chemical_formula_sum '[La3 Co6 Os3]' _cell_volume [193.3761] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Co Co1 6 0.0000 0.0000 0.2374 1 Os Os2 3 -0.0000 -0.0000 0.5000 1 ]
oqmd-3619066
CoLuRu
data_[Lu4Co4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1001] _cell_length_b [6.1001] _cell_length_c [6.1001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuCoRu] _chemical_formula_sum '[Lu4 Co4 Ru4]' _cell_volume [226.9886] _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 0.2500 0.2500 0.2500 1 Co Co1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
agm004161857
Mo2PbZn
data_[Zn2Mo4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1614] _cell_length_b [4.1614] _cell_length_c [8.0575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZnMo2Pb] _chemical_formula_sum '[Zn2 Mo4 Pb2]' _cell_volume [139.5316] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.2500 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.0000 0.5000 0.7500 1 Pb Pb3 2 0.0000 0.0000 0.5000 1 ]
oqmd-9643527
Ga4ScV2
data_[Sc2V4Ga8] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4835] _cell_length_b [6.4835] _cell_length_c [5.1761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc(VGa2)2] _chemical_formula_sum '[Sc2 V4 Ga8]' _cell_volume [217.5805] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.5000 0.2500 1 Ga Ga2 8 0.1995 0.8005 0.5000 1 ]
agm003314946
Ce5Os2Tc2
data_[Ce20Tc8Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [17.2433] _cell_length_b [6.5946] _cell_length_c [7.1960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Ce5(TcOs)2] _chemical_formula_sum '[Ce20 Tc8 Os8]' _cell_volume [818.2878] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.0738 0.6722 0.7332 1 Ce Ce1 8 0.1504 0.1793 0.8441 1 Ce Ce2 4 0.2500 0.6226 0.9916 1 Tc Tc3 8 0.0717 0.0907 0.5540 1 Os Os4 4 0.0000 0.0000 0.9371 1 Os Os5 4 0.2500 0.5026 0.6447 1 ]
agm2000001544
H3Tl
data_[Tl2H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [4.9831] _cell_length_b [18.0490] _cell_length_c [4.6727] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1459] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [TlH3] _chemical_formula_sum '[Tl2 H6]' _cell_volume [399.3617] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.3723 0.4155 0.1818 1 H H1 2 0.3640 0.4670 0.6075 1 H H2 2 0.8139 0.4511 0.6700 1 H H3 2 0.9498 0.4494 0.6262 1 ]
agm004991869
AgAuIrPm2
data_[Pm4Ag2Ir2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1863] _cell_length_b [4.1863] _cell_length_c [13.7498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Pm2AgIrAu] _chemical_formula_sum '[Pm4 Ag2 Ir2 Au2]' _cell_volume [240.9630] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.1090 1 Pm Pm1 2 0.0000 0.5000 0.6997 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.8962 1 Au Au4 2 0.0000 0.5000 0.3515 1 ]
agm002004856
CeK2Rb
data_[K6Rb3Ce3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0382] _cell_length_b [4.0382] _cell_length_c [48.9223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2RbCe] _chemical_formula_sum '[K6 Rb3 Ce3]' _cell_volume [690.8912] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.0000 0.0791 1 Rb Rb1 3 -0.0000 -0.0000 0.5000 1 Ce Ce2 3 0.0000 0.0000 0.0000 1 ]
agm002845324
FGaLi2
data_[Li8Ga4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7071] _cell_length_b [5.7071] _cell_length_c [7.5366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2GaF] _chemical_formula_sum '[Li8 Ga4 F4]' _cell_volume [245.4734] _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 8 0.1143 0.2500 0.6250 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.5000 1 ]
agm001312864
CoDyRuTa
data_[Dy4Ta4Co4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4745] _cell_length_b [6.4745] _cell_length_c [6.4745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyTaCoRu] _chemical_formula_sum '[Dy4 Ta4 Co4 Ru4]' _cell_volume [271.4060] _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 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
oqmd-3683737
CsNOTb
data_[Cs2Tb2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 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 [3.7524] _cell_length_b [7.9134] _cell_length_c [6.7527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CsTbNO] _chemical_formula_sum '[Cs2 Tb2 N2 O2]' _cell_volume [200.5167] _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 2 0.5000 0.3396 0.9968 1 Tb Tb1 2 0.0000 0.1526 0.4947 1 N N2 2 0.0000 0.0906 0.8214 1 O O3 2 0.5000 0.2857 0.4411 1 ]
agm002556492
NiPt3Zn
data_[Zn1Ni1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5563] _cell_length_b [4.5563] _cell_length_c [4.5563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnNiPt3] _chemical_formula_sum '[Zn1 Ni1 Pt3]' _cell_volume [94.5884] _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 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Pt Pt2 3 0.0000 0.0000 0.5000 1 ]
agm005807767
Ce4ReZn
data_[Ce16Zn4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.4102] _cell_length_b [12.4595] _cell_length_c [5.9210] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7893] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ce4ZnRe] _chemical_formula_sum '[Ce16 Zn4 Re4]' _cell_volume [580.0500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.1236 0.1904 0.0757 1 Ce Ce1 8 0.2120 0.4062 0.3322 1 Zn Zn2 4 0.0000 0.3880 0.7500 1 Re Re3 4 0.0000 0.0006 0.7500 1 ]
agm001544965
HgIrNb2Te
data_[Nb2Hg1Te1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0506] _cell_length_b [5.0506] _cell_length_c [5.2400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2HgTeIr] _chemical_formula_sum '[Nb2 Hg1 Te1 Ir1]' _cell_volume [133.6645] _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 [ Nb Nb0 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 Ir Ir3 1 0.5000 0.5000 0.5000 1 ]
agm005614992
Mg2P3Ru5
data_[Mg8P12Ru20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9086] _cell_length_b [23.5134] _cell_length_c [6.1202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Mg2P3Ru5] _chemical_formula_sum '[Mg8 P12 Ru20]' _cell_volume [562.4712] _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 [ Mg Mg0 4 0.0000 0.1723 0.2368 1 Mg Mg1 4 0.0000 0.4786 0.2576 1 P P2 4 0.0000 0.0443 0.4737 1 P P3 4 0.0000 0.2270 0.7256 1 P P4 4 0.0000 0.3922 0.5033 1 Ru Ru5 4 0.0000 0.0536 0.0926 1 Ru Ru6 4 0.0000 0.1287 0.7275 1 Ru Ru7 4 0.0000 0.2928 0.0082 1 Ru Ru8 4 0.0000 0.2954 0.4475 1 Ru Ru9 4 0.0000 0.4059 0.8920 1 ]
agm005936377
Cd4Tb3Tm
data_[Tb3Tm1Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2699] _cell_length_b [5.2699] _cell_length_c [7.5583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb3TmCd4] _chemical_formula_sum '[Tb3 Tm1 Cd4]' _cell_volume [209.9060] _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 [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Tb Tb1 1 0.5000 0.5000 0.0000 1 Tb Tb2 1 0.5000 0.5000 0.5000 1 Tm Tm3 1 0.0000 0.0000 0.5000 1 Cd Cd4 4 0.0000 0.5000 0.2538 1 ]
agm004391801
In2NiSc
data_[Sc1In2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2027] _cell_length_b [3.2027] _cell_length_c [7.8968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScIn2Ni] _chemical_formula_sum '[Sc1 In2 Ni1]' _cell_volume [81.0009] _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 0.6969 1 In In1 1 0.0000 0.0000 0.9854 1 In In2 1 0.5000 0.5000 0.3055 1 Ni Ni3 1 0.0000 0.0000 0.5122 1 ]
agm005814532
H4PaPu
data_[Pu1Pa1H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9070] _cell_length_b [3.9070] _cell_length_c [4.6164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuPaH4] _chemical_formula_sum '[Pu1 Pa1 H4]' _cell_volume [70.4678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.5000 0.5000 0.0000 1 Pa Pa1 1 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.5000 0.2542 1 ]
agm004107456
CdCoHg
data_[Cd1Co1Hg1] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0204] _cell_length_b [3.0204] _cell_length_c [6.9747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CdCoHg] _chemical_formula_sum '[Cd1 Co1 Hg1]' _cell_volume [55.1051] _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 0.0290 1 Co Co1 1 0.6667 0.3333 0.3324 1 Hg Hg2 1 0.3333 0.6667 0.6386 1 ]
agm005598764
H8Pd3Pt2
data_[H16Pd6Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0843] _cell_length_b [5.4525] _cell_length_c [5.1076] _cell_angle_alpha [90.0000] _cell_angle_beta [119.6826] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [H8Pd3Pt2] _chemical_formula_sum '[H16 Pd6 Pt4]' _cell_volume [243.9872] _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 [ H H0 8 0.1263 0.2753 0.5964 1 Pd Pd1 4 0.0000 0.2477 0.0000 1 H H2 4 0.1279 0.5000 0.1218 1 H H3 4 0.1531 0.0000 0.0754 1 Pd Pd4 2 0.0000 0.0000 0.5000 1 Pt Pt5 4 0.2247 0.5000 0.5398 1 ]
agm005773650
AuErPd14
data_[Er1Pd14Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6460] _cell_length_b [5.6460] _cell_length_c [8.0499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErPd14Au] _chemical_formula_sum '[Er1 Pd14 Au1]' _cell_volume [256.6062] _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 [ Er Er0 1 0.5000 0.5000 0.5000 1 Pd Pd1 8 0.2494 0.2494 0.2452 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 1 0.0000 0.0000 0.0000 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 Au Au6 1 0.0000 0.0000 0.5000 1 ]
agm001345884
CuDyHgIn
data_[Dy4In4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9907] _cell_length_b [6.9907] _cell_length_c [6.9907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyInCuHg] _chemical_formula_sum '[Dy4 In4 Cu4 Hg4]' _cell_volume [341.6355] _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 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
agm002474860
CuFe3Mo
data_[Fe3Cu1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4294] _cell_length_b [4.4294] _cell_length_c [4.4294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Fe3CuMo] _chemical_formula_sum '[Fe3 Cu1 Mo1]' _cell_volume [86.9006] _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 [ Fe Fe0 3 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 ]
agm004669256
Al2Ba3CeO8
data_[Ba3Ce1Al2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9575] _cell_length_b [5.9575] _cell_length_c [7.6032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3CeAl2O8] _chemical_formula_sum '[Ba3 Ce1 Al2 O8]' _cell_volume [233.7012] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.6784 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Ce Ce2 1 0.0000 0.0000 0.5000 1 Al Al3 2 0.3333 0.6667 0.2222 1 O O4 6 0.1734 0.3469 0.3198 1 O O5 2 0.3333 0.6667 0.9960 1 ]
agm003632003
CoPaPt2
data_[Pa2Co2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9537] _cell_length_b [3.9537] _cell_length_c [8.6752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PaCoPt2] _chemical_formula_sum '[Pa2 Co2 Pt4]' _cell_volume [135.6068] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
agm004553583
As2PaPu2Rh2
data_[Pu6Pa3As6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2084] _cell_length_b [4.2084] _cell_length_c [25.5033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2Pa(AsRh)2] _chemical_formula_sum '[Pu6 Pa3 As6 Rh6]' _cell_volume [391.1634] _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 6 0.0000 0.0000 0.1550 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 As As2 6 0.0000 0.0000 0.2702 1 Rh Rh3 6 0.0000 0.0000 0.4277 1 ]
agm005171979
NdPd5TmZn2
data_[Nd1Tm1Zn2Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1858] _cell_length_b [4.1858] _cell_length_c [9.3980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdTmZn2Pd5] _chemical_formula_sum '[Nd1 Tm1 Zn2 Pd5]' _cell_volume [164.6588] _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 0.0000 0.0000 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Zn Zn2 2 0.5000 0.5000 0.1267 1 Pd Pd3 4 0.0000 0.5000 0.2707 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]
agm003503358
Al2GeO6
data_[Al4Ge2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.4509] _cell_length_b [4.4509] _cell_length_c [8.6795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Al2GeO6] _chemical_formula_sum '[Al4 Ge2 O12]' _cell_volume [171.9419] _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 [ Al Al0 4 0.0000 0.0000 0.3340 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1976 0.8024 0.1672 1 O O3 4 0.1972 0.8028 0.5000 1 ]
agm005757657
Te6VZr2
data_[Zr4V2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5599] _cell_length_b [3.8658] _cell_length_c [9.7088] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1812] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr2VTe6] _chemical_formula_sum '[Zr4 V2 Te12]' _cell_volume [544.5422] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1630 0.5000 0.3275 1 V V1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0194 0.0000 0.2972 1 Te Te3 4 0.1317 0.5000 0.0178 1 Te Te4 4 0.1915 0.5000 0.6437 1 ]
agm003834775
Cr2ScZr
data_[Zr1Sc1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3185] _cell_length_b [4.6007] _cell_length_c [4.7612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrScCr2] _chemical_formula_sum '[Zr1 Sc1 Cr2]' _cell_volume [72.6910] _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 0.5000 0.5000 1 Sc Sc1 1 0.5000 0.5000 0.0000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 Cr Cr3 1 0.5000 0.0000 0.5000 1 ]
agm003415435
GaGe3Sc2
data_[Sc8Ga4Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.9586] _cell_length_b [8.1062] _cell_length_c [5.1218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sc2GaGe3] _chemical_formula_sum '[Sc8 Ga4 Ge12]' _cell_volume [496.4975] _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 8 0.1462 0.3087 0.7500 1 Ga Ga1 4 0.0000 0.1257 0.2500 1 Ge Ge2 8 0.1828 0.0000 0.0000 1 Ge Ge3 4 0.0000 0.4293 0.2500 1 ]
agm004981096
AcN6P2V
data_[Ac4V4P8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5549] _cell_length_b [10.7523] _cell_length_c [5.4724] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcV(PN3)2] _chemical_formula_sum '[Ac4 V4 P8 N24]' _cell_volume [531.6161] _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 0.1557 0.7500 1 V V1 4 0.0000 0.3039 0.2500 1 P P2 8 0.2493 0.4210 0.6660 1 N N3 8 0.0792 0.3769 0.5642 1 N N4 8 0.1431 0.2014 0.2297 1 N N5 8 0.1950 0.0109 0.5642 1 ]
oqmd-3363221
MoRuTm
data_[Tm4Mo4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3280] _cell_length_b [6.3280] _cell_length_c [6.3280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmMoRu] _chemical_formula_sum '[Tm4 Mo4 Ru4]' _cell_volume [253.4011] _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 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
agm001111549
SbSnTh2
data_[Th8Sn4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7427] _cell_length_b [7.7427] _cell_length_c [7.7427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Th2SnSb] _chemical_formula_sum '[Th8 Sn4 Sb4]' _cell_volume [464.1633] _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 8 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
agm002316299
NiSi2V2
data_[V8Si8Ni4] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2938] _cell_length_b [3.5919] _cell_length_c [8.6847] _cell_angle_alpha [90.0000] _cell_angle_beta [117.8987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V2Si2Ni] _chemical_formula_sum '[V8 Si8 Ni4]' _cell_volume [256.2248] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0170 0.0000 0.6776 1 V V1 4 0.1895 0.0000 0.0997 1 Si Si2 4 0.0343 0.5000 0.8862 1 Si Si3 4 0.1423 0.5000 0.5694 1 Ni Ni4 4 0.2078 0.5000 0.3480 1 ]
agm002574387
Bi3IrPd
data_[Bi3Ir1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3071] _cell_length_b [5.3071] _cell_length_c [5.3071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Bi3IrPd] _chemical_formula_sum '[Bi3 Ir1 Pd1]' _cell_volume [149.4741] _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 [ Bi Bi0 3 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
agm004263496
In2LaZr
data_[La3Zr3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3844] _cell_length_b [3.3844] _cell_length_c [32.1352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaZrIn2] _chemical_formula_sum '[La3 Zr3 In6]' _cell_volume [318.7756] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Zr Zr1 3 -0.0000 -0.0000 0.5000 1 In In2 6 0.0000 0.0000 0.2438 1 ]
agm002729904
CaSV2
data_[Ca4V8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3542] _cell_length_b [6.3542] _cell_length_c [6.3542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaV2S] _chemical_formula_sum '[Ca4 V8 S4]' _cell_volume [256.5563] _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 0.5000 1 V V1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm005061037
CaO4PaPd
data_[Ca4Pa4Pd4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.0074] _cell_length_b [7.2739] _cell_length_c [7.8475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CaPaPdO4] _chemical_formula_sum '[Ca4 Pa4 Pd4 O16]' _cell_volume [399.9958] _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 0.2500 0.8463 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.0726 0.1797 1 O O4 8 0.1919 0.2500 0.5274 1 ]
agm001285812
AcGeInSn
data_[Ac4In4Sn4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 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 [F-43m] _cell_length_a [7.7092] _cell_length_b [7.7092] _cell_length_c [7.7092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcInSnGe] _chemical_formula_sum '[Ac4 In4 Sn4 Ge4]' _cell_volume [458.1686] _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 0.0000 0.0000 1 In In1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm004560337
In2KTe4Tl2
data_[K2Tl4In4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2670] _cell_length_b [4.9991] _cell_length_c [8.2395] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2129] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KTl2(InTe2)2] _chemical_formula_sum '[K2 Tl4 In4 Te8]' _cell_volume [714.7245] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.1136 0.0000 0.5529 1 In In2 4 0.1753 0.5000 0.0009 1 Te Te3 4 0.0354 0.5000 0.7280 1 Te Te4 4 0.2129 0.0000 0.1967 1 ]
agm1000013648
F3V
data_[V1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [16.6917] _cell_length_b [3.4021] _cell_length_c [16.6917] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [VF3] _chemical_formula_sum '[V1 F3]' _cell_volume [820.8813] _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 0.9879 0.0000 0.5022 1 F F1 1 0.1052 0.0000 0.5970 1 F F2 1 0.9318 0.5000 0.5123 1 F F3 1 0.9751 0.0000 0.3885 1 ]
agm002863348
INa2W
data_[Na8W4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.8100] _cell_length_b [8.8100] _cell_length_c [6.1755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2WI] _chemical_formula_sum '[Na8 W4 I4]' _cell_volume [479.3233] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2392 0.2500 0.6250 1 W W1 4 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.5000 1 ]
agm004501868
Dy2MnNi12Zn3
data_[Dy6Mn3Zn9Ni36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9529] _cell_length_b [5.9529] _cell_length_c [25.8716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2Mn(ZnNi4)3] _chemical_formula_sum '[Dy6 Mn3 Zn9 Ni36]' _cell_volume [793.9963] _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 0.3495 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 Zn Zn2 9 0.0000 0.5000 0.5000 1 Ni Ni3 18 0.0440 0.5220 0.5987 1 Ni Ni4 18 0.0721 0.5360 0.1148 1 ]
agm004304760
BrTcTe2
data_[Tc2Te4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5498] _cell_length_b [3.5016] _cell_length_c [8.3442] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6227] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TcTe2Br] _chemical_formula_sum '[Tc2 Te4 Br2]' _cell_volume [218.6439] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.5000 0.5000 1 Te Te1 4 0.1694 0.0000 0.3261 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
agm004566520
Ga4Ge2NiTb2
data_[Tb4Ga8Ni2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.1091] _cell_length_b [6.1091] _cell_length_c [9.0073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2Ga4NiGe2] _chemical_formula_sum '[Tb4 Ga8 Ni2 Ge4]' _cell_volume [336.1660] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2500 1 Ga Ga1 8 0.2204 0.2204 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.0000 0.0000 0.2712 1 ]
agm001115623
NiTiZn2
data_[Ti1Zn2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9209] _cell_length_b [2.9209] _cell_length_c [6.4963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiZn2Ni] _chemical_formula_sum '[Ti1 Zn2 Ni1]' _cell_volume [55.4224] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.2171 1 Ni Ni2 1 0.5000 0.5000 0.0000 1 ]
agm004604824
AuP2Se3Th6
data_[Th12P4Au2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4200] _cell_length_b [4.1638] _cell_length_c [8.5200] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6P2AuSe3] _chemical_formula_sum '[Th12 P4 Au2 Se6]' _cell_volume [636.0283] _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 0.0070 0.0000 0.2522 1 Th Th1 4 0.1691 0.5000 0.1000 1 Th Th2 4 0.1701 0.5000 0.5726 1 P P3 4 0.1688 0.0000 0.3356 1 Au Au4 2 0.0000 0.5000 0.0000 1 Se Se5 4 0.1633 0.0000 0.8335 1 Se Se6 2 0.0000 0.5000 0.5000 1 ]
mp-1201524
Na10O29S6U
data_[Na40U4S24O116] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.4180] _cell_length_b [28.9911] _cell_length_c [9.7461] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7414] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Na10US6O29] _chemical_formula_sum '[Na40 U4 S24 O116]' _cell_volume [2655.3772] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0207 0.7458 0.2144 1 Na Na1 4 0.0672 0.4377 0.7188 1 Na Na2 4 0.1134 0.0652 0.7845 1 Na Na3 4 0.2673 0.2506 0.4390 1 Na Na4 4 0.2702 0.3594 0.2221 1 Na Na5 4 0.2853 0.1399 0.1987 1 Na Na6 4 0.3755 0.4345 0.5466 1 Na Na7 4 0.3816 0.1814 0.7995 1 Na Na8 4 0.4325 0.0658 0.6050 1 Na Na9 4 0.4981 0.4584 0.9212 1 U U10 4 0.3824 0.3277 0.8043 1 S S11 4 0.0295 0.3390 0.9524 1 S S12 4 0.0347 0.1643 0.9560 1 S S13 4 0.1136 0.6618 0.0340 1 S S14 4 0.1167 0.1589 0.5436 1 S S15 4 0.2130 0.0334 0.1282 1 S S16 4 0.2821 0.5317 0.7061 1 O O17 4 0.0007 0.6145 0.3925 1 O O18 4 0.0040 0.4843 0.9205 1 O O19 4 0.0141 0.1656 0.1099 1 O O20 4 0.0220 0.3399 0.1029 1 O O21 4 0.1206 0.0560 0.2270 1 O O22 4 0.1289 0.0266 0.9949 1 O O23 4 0.1313 0.1628 0.3895 1 O O24 4 0.1329 0.3223 0.3917 1 O O25 4 0.1523 0.3868 0.5547 1 O O26 4 0.1668 0.5667 0.7143 1 O O27 4 0.1759 0.1150 0.5958 1 O O28 4 0.1797 0.6763 0.4232 1 O O29 4 0.1853 0.1992 0.6138 1 O O30 4 0.1892 0.1653 0.9411 1 O O31 4 0.2161 0.3077 0.6272 1 O O32 4 0.2245 0.4891 0.6365 1 O O33 4 0.2509 0.2492 0.1538 1 O O34 4 0.2654 0.0121 0.6813 1 O O35 4 0.3365 0.0651 0.1090 1 O O36 4 0.3439 0.4808 0.3458 1 O O37 4 0.3564 0.6099 0.2939 1 O O38 4 0.3983 0.4478 0.1284 1 O O39 4 0.4032 0.0942 0.8460 1 O O40 4 0.4102 0.2655 0.8201 1 O O41 4 0.4306 0.1948 0.3836 1 O O42 4 0.4573 0.3383 0.0541 1 O O43 4 0.4608 0.2959 0.3887 1 O O44 4 0.4698 0.1733 0.0746 1 O O45 4 0.4703 0.3791 0.3994 1 ]
agm003497625
Al2ErNi6
data_[Er2Al4Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8236] _cell_length_b [6.8128] _cell_length_c [12.5789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er(AlNi3)2] _chemical_formula_sum '[Er2 Al4 Ni12]' _cell_volume [241.9757] _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 0.0000 1 Al Al1 4 0.0000 0.5000 0.1455 1 Ni Ni2 8 0.0000 0.3136 0.3216 1 Ni Ni3 4 0.0000 0.1683 0.5000 1 ]
agm001292639
NiTcTiZr
data_[Zr4Ti4Tc4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3327] _cell_length_b [6.3327] _cell_length_c [6.3327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrTiTcNi] _chemical_formula_sum '[Zr4 Ti4 Tc4 Ni4]' _cell_volume [253.9660] _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 Ti Ti1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
agm006036664
Ga4Ni2Zn
data_[Zn3Ga12Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9482] _cell_length_b [3.9482] _cell_length_c [25.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zn(Ga2Ni)2] _chemical_formula_sum '[Zn3 Ga12 Ni6]' _cell_volume [339.5821] _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 [ Zn Zn0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.1971 1 Ga Ga2 6 0.0000 0.0000 0.3975 1 Ni Ni3 6 0.0000 0.0000 0.0973 1 ]
agm2000071323
Ag3AlSe3
data_[Al1Ag3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4094] _cell_length_b [7.3620] _cell_length_c [19.0686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Al(AgSe)3] _chemical_formula_sum '[Al1 Ag3 Se3]' _cell_volume [478.6184] _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 [ Al Al0 1 0.5000 0.5000 0.4172 1 Ag Ag1 2 0.0000 0.1983 0.5419 1 Ag Ag2 1 0.5000 0.5000 0.5659 1 Se Se3 2 0.0000 0.2612 0.4066 1 Se Se4 1 0.5000 0.0000 0.6200 1 ]
agm004920660
HoS8SmTm4
data_[Sm3Ho3Tm12S24] 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 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.9870] _cell_length_b [7.9870] _cell_length_c [19.6180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SmHo(TmS2)4] _chemical_formula_sum '[Sm3 Ho3 Tm12 S24]' _cell_volume [1083.8130] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.0000 0.6255 1 Ho Ho1 3 0.0000 0.0000 0.0005 1 Tm Tm2 9 0.1674 0.3348 0.8331 1 Tm Tm3 3 0.0000 0.0000 0.3747 1 S S4 9 0.0171 0.5086 0.7532 1 S S5 9 0.1803 0.3607 0.5788 1 S S6 3 0.0000 0.0000 0.2426 1 S S7 3 0.0000 0.0000 0.7614 1 ]
agm004641928
Na3NdPm2S6
data_[Na6Pm4Nd2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1230] _cell_length_b [12.3343] _cell_length_c [7.0977] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Pm2NdS6] _chemical_formula_sum '[Na6 Pm4 Nd2 S12]' _cell_volume [587.6710] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1668 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Pm Pm2 4 0.0000 0.3333 0.0000 1 Nd Nd3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2451 0.1676 0.2324 1 S S5 4 0.2425 0.5000 0.2327 1 ]
agm005060029
LiNbO4Pt
data_[Li4Nb4Pt4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.9190] _cell_length_b [5.9894] _cell_length_c [10.4824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiNbPtO4] _chemical_formula_sum '[Li4 Nb4 Pt4 O16]' _cell_volume [371.6148] _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 0.8447 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 O O3 8 0.0000 0.0287 0.2999 1 O O4 8 0.2222 0.2500 0.5325 1 ]
agm003347356
Ce3Co2Ge6
data_[Ce6Co4Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0549] _cell_length_b [4.0549] _cell_length_c [27.1908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce3(CoGe3)2] _chemical_formula_sum '[Ce6 Co4 Ge12]' _cell_volume [447.0800] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.1710 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.0000 0.3613 1 Ge Ge3 8 0.0000 0.5000 0.0841 1 Ge Ge4 4 0.0000 0.0000 0.2770 1 ]
agm001995090
GeTh2Zn
data_[Th6Zn3Ge3] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9178] _cell_length_b [3.9178] _cell_length_c [29.9807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th2ZnGe] _chemical_formula_sum '[Th6 Zn3 Ge3]' _cell_volume [398.5314] _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 [ Th Th0 6 0.0000 0.0000 0.1058 1 Zn Zn1 3 0.0000 0.0000 0.0000 1 Ge Ge2 3 -0.0000 -0.0000 0.5000 1 ]
agm002884677
Os2SSr
data_[Sr4Os8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8878] _cell_length_b [4.8878] _cell_length_c [15.8056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrOs2S] _chemical_formula_sum '[Sr4 Os8 S4]' _cell_volume [377.6109] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Os Os1 8 0.0289 0.2500 0.6250 1 S S2 4 0.0000 0.0000 0.5000 1 ]
agm004718365
LiNd4S8Y3
data_[Li3Nd12Y9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9328] _cell_length_b [7.9328] _cell_length_c [19.6615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiNd4Y3S8] _chemical_formula_sum '[Li3 Nd12 Y9 S24]' _cell_volume [1071.5150] _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 Nd Nd1 9 0.0000 0.5000 0.5000 1 Nd Nd2 3 -0.0000 -0.0000 0.5000 1 Y Y3 9 0.0000 0.5000 0.0000 1 S S4 18 0.0051 0.5026 0.7441 1 S S5 6 0.0000 0.0000 0.2547 1 ]
agm003023845
AuTc2Ti2
data_[Ti4Tc4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1958] _cell_length_b [7.1958] _cell_length_c [3.1648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2Tc2Au] _chemical_formula_sum '[Ti4 Tc4 Au2]' _cell_volume [163.8719] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1903 0.6903 0.5000 1 Tc Tc1 4 0.1182 0.3818 0.0000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
oqmd-2895607
BaOsTm
data_[Ba4Tm4Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0273] _cell_length_b [7.0273] _cell_length_c [7.0273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaTmOs] _chemical_formula_sum '[Ba4 Tm4 Os4]' _cell_volume [347.0323] _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 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.2500 0.2500 0.2500 1 ]
agm001527574
AgBaClRh2
data_[Ba1Ag1Rh2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1358] _cell_length_b [5.1358] _cell_length_c [6.1696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaAgRh2Cl] _chemical_formula_sum '[Ba1 Ag1 Rh2 Cl1]' _cell_volume [162.7342] _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 Ag Ag1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
agm005211346
InMgSmSr
data_[Sr1Sm1Mg1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9567] _cell_length_b [3.9567] _cell_length_c [8.0560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrSmMgIn] _chemical_formula_sum '[Sr1 Sm1 Mg1 In1]' _cell_volume [126.1189] _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 0.0000 0.0000 0.8620 1 Sm Sm1 1 0.0000 0.0000 0.3533 1 Mg Mg2 1 0.5000 0.5000 0.5797 1 In In3 1 0.5000 0.5000 0.1330 1 ]
agm005711646
Ba2Cd3La
data_[Ba8La4Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8492] _cell_length_b [17.5732] _cell_length_c [8.2946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba2LaCd3] _chemical_formula_sum '[Ba8 La4 Cd12]' _cell_volume [852.6013] _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 0.3341 0.5000 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Ba Ba2 2 0.0000 0.0000 0.5000 1 La La3 4 0.0000 0.3352 0.0000 1 Cd Cd4 8 0.0000 0.1748 0.2193 1 Cd Cd5 4 0.0000 0.5000 0.2334 1 ]
oqmd-8997859
AgAs2InSe6
data_[In2Ag2As4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.6618] _cell_length_b [6.6618] _cell_length_c [14.4420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [InAg(AsSe3)2] _chemical_formula_sum '[In2 Ag2 As4 Se12]' _cell_volume [555.0535] _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 0.2500 1 Ag Ag1 2 0.3333 0.6667 0.7500 1 As As2 4 0.3333 0.6667 0.1633 1 Se Se3 12 0.0001 0.3166 0.8771 1 ]
oqmd-4141200
CaPd
data_[Ca1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6987] _cell_length_b [3.6987] _cell_length_c [3.9933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CaPd] _chemical_formula_sum '[Ca1 Pd1]' _cell_volume [47.3101] _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 Pd Pd1 1 0.6667 0.3333 0.0000 1 ]
agm004189331
BaCdPb2
data_[Ba1Cd1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.8820] _cell_length_b [5.6042] _cell_length_c [6.3584] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1223] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaCdPb2] _chemical_formula_sum '[Ba1 Cd1 Pb2]' _cell_volume [137.9729] _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 0.5235 0.0000 0.5220 1 Cd Cd1 1 0.0556 0.5000 0.7442 1 Pb Pb2 1 0.0898 0.0000 0.0133 1 Pb Pb3 1 0.8311 0.5000 0.2205 1 ]
agm005638810
O6Pa2Pt
data_[Pa4Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5689] _cell_length_b [5.8667] _cell_length_c [8.9580] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1603] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pa2PtO6] _chemical_formula_sum '[Pa4 Pt2 O12]' _cell_volume [272.9350] _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 [ Pa Pa0 4 0.1748 0.6484 0.2071 1 Pt Pt1 2 0.5000 0.0000 0.5000 1 O O2 4 0.1045 0.0983 0.8657 1 O O3 4 0.1408 0.6334 0.9400 1 O O4 4 0.4981 0.5834 0.7784 1 ]
agm005607937
In2TbY3
data_[Tb2Y6In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.2127] _cell_length_b [9.8118] _cell_length_c [6.7427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [TbY3In2] _chemical_formula_sum '[Tb2 Y6 In4]' _cell_volume [344.8635] _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 0.5000 0.4632 0.5321 1 Y Y1 2 0.0000 0.0376 0.4684 1 Y Y2 2 0.0000 0.3197 0.8116 1 Y Y3 2 0.5000 0.1803 0.1878 1 In In4 2 0.0000 0.3565 0.2867 1 In In5 2 0.5000 0.1427 0.7133 1 ]
agm004771675
DyEr2Pr4Sm
data_[Pr4Sm1Dy1Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1697] _cell_length_b [5.1697] _cell_length_c [10.1069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr4SmDyEr2] _chemical_formula_sum '[Pr4 Sm1 Dy1 Er2]' _cell_volume [270.1099] _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 4 0.0000 0.5000 0.2511 1 Sm Sm1 1 0.5000 0.5000 0.0000 1 Dy Dy2 1 0.0000 0.0000 0.5000 1 Er Er3 1 0.0000 0.0000 0.0000 1 Er Er4 1 0.5000 0.5000 0.5000 1 ]
agm004774110
Ag2BaSe4Te
data_[Ba2Ag4Te2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [7.1434] _cell_length_b [7.7841] _cell_length_c [8.6639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [BaAg2TeSe4] _chemical_formula_sum '[Ba2 Ag4 Te2 Se8]' _cell_volume [481.7527] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.5000 0.1805 1 Te Te2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2140 0.2015 0.3130 1 ]
oqmd-9215524
Au7Ge2Rb4
data_[Rb12Ge6Au21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.6818] _cell_length_b [6.6818] _cell_length_c [28.8101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4Ge2Au7] _chemical_formula_sum '[Rb12 Ge6 Au21]' _cell_volume [1113.9527] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.1884 1 Rb Rb1 6 0.0000 0.0000 0.3155 1 Ge Ge2 6 0.0000 0.0000 0.4536 1 Au Au3 18 0.0489 0.5244 0.7465 1 Au Au4 3 0.0000 0.0000 0.0000 1 ]
oqmd-9100715
Bi2KRbS4
data_[K2Rb2Bi4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.9519] _cell_length_b [9.4925] _cell_length_c [7.2392] _cell_angle_alpha [90.0000] _cell_angle_beta [121.9404] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [KRb(BiS2)2] _chemical_formula_sum '[K2 Rb2 Bi4 S8]' _cell_volume [522.0181] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.1365 0.5000 1 K K1 2 0.0000 0.8627 0.0000 1 Bi Bi2 2 0.0000 0.4183 0.0000 1 Bi Bi3 2 0.0000 0.5821 0.5000 1 S S4 4 0.2075 0.5882 0.9653 1 S S5 4 0.2085 0.4120 0.4680 1 ]
agm001279381
GdPmSr
data_[Sr1Pm1Gd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 Gd 1.2000 1.8000 1.0750 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7770] _cell_length_b [3.7770] _cell_length_c [9.3836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SrPmGd] _chemical_formula_sum '[Sr1 Pm1 Gd1]' _cell_volume [115.9272] _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 0.0000 0.0000 0.0004 1 Pm Pm1 1 0.3333 0.6667 0.6468 1 Gd Gd2 1 0.6667 0.3333 0.3528 1 ]
agm003286527
In17Tl2
data_[Tl6In51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.5324] _cell_length_b [10.5324] _cell_length_c [17.2734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl2In17] _chemical_formula_sum '[Tl6 In51]' _cell_volume [1659.4420] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 6 0.0000 0.0000 0.3126 1 In In1 18 0.0000 0.2938 0.0000 1 In In2 18 0.0240 0.5120 0.1290 1 In In3 9 0.0000 0.5000 0.5000 1 In In4 6 0.0000 0.0000 0.1007 1 ]
agm005941886
HgPt2Tb8
data_[Tb16Hg2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6361] _cell_length_b [13.4759] _cell_length_c [5.5556] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3882] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb8HgPt2] _chemical_formula_sum '[Tb16 Hg2 Pt4]' _cell_volume [623.3717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2058 0.1227 0.5787 1 Tb Tb1 4 0.0000 0.2374 0.0000 1 Tb Tb2 4 0.1139 0.5000 0.8117 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 Pt Pt4 4 0.0000 0.3059 0.5000 1 ]
agm003556983
AuH4K3
data_[K6H8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.9937] _cell_length_b [8.3755] _cell_length_c [6.0748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [K3H4Au] _chemical_formula_sum '[K6 H8 Au2]' _cell_volume [304.9583] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2540 0.7060 1 K K1 2 0.0000 0.5000 0.2467 1 H H2 4 0.0000 0.1935 0.1322 1 H H3 4 0.2302 0.0000 0.4200 1 Au Au4 2 0.0000 0.0000 0.2215 1 ]
agm004513974
Ir3Pu2Si4Ti
data_[Pu2Ti1Si4Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0903] _cell_length_b [4.0903] _cell_length_c [10.3808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pu2TiSi4Ir3] _chemical_formula_sum '[Pu2 Ti1 Si4 Ir3]' _cell_volume [173.6773] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.5000 0.7549 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0000 0.5000 0.3553 1 Si Si3 1 0.0000 0.0000 0.0000 1 Si Si4 1 0.5000 0.5000 0.0000 1 Ir Ir5 2 0.0000 0.5000 0.1232 1 Ir Ir6 1 0.0000 0.0000 0.5000 1 ]
agm003995958
MoOs2P
data_[Mo2P2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5393] _cell_length_b [2.8321] _cell_length_c [4.3522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0088] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MoPOs2] _chemical_formula_sum '[Mo2 P2 Os4]' _cell_volume [117.5796] _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 [ Mo Mo0 2 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.0000 1 Os Os2 4 0.2206 0.5000 0.7423 1 ]
agm001541981
BaCr2RuTe
data_[Ba1Cr2Te1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8982] _cell_length_b [4.8982] _cell_length_c [5.0561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCr2TeRu] _chemical_formula_sum '[Ba1 Cr2 Te1 Ru1]' _cell_volume [121.3096] _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 Cr Cr1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
agm004423765
CdTa3
data_[Ta3Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8123] _cell_length_b [4.7839] _cell_length_c [5.6761] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1699] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ta3Cd] _chemical_formula_sum '[Ta3 Cd1]' _cell_volume [75.1660] _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 0.2618 0.5000 0.7333 1 Ta Ta1 1 0.5000 0.0000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 ]
agm001086311
AgErIn2
data_[Er4In8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1965] _cell_length_b [7.1965] _cell_length_c [7.1965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErIn2Ag] _chemical_formula_sum '[Er4 In8 Ag4]' _cell_volume [372.7085] _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 0.0000 0.0000 1 In In1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
agm004112821
BeCu2Sb
data_[Be1Cu2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.2491] _cell_length_b [3.5055] _cell_length_c [5.1564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BeCu2Sb] _chemical_formula_sum '[Be1 Cu2 Sb1]' _cell_volume [58.7288] _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 0.5000 0.5000 0.7817 1 Cu Cu1 1 0.0000 0.0000 0.9941 1 Cu Cu2 1 0.5000 0.5000 0.2209 1 Sb Sb3 1 0.0000 0.0000 0.5032 1 ]
agm001272111
EuPbPd
data_[Eu1Pd1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.8189] _cell_length_b [4.8189] _cell_length_c [3.8873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [EuPdPb] _chemical_formula_sum '[Eu1 Pd1 Pb1]' _cell_volume [78.1751] _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 [ Eu Eu0 1 0.3333 0.6667 0.0000 1 Pd Pd1 1 0.6667 0.3333 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]