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agm2000093459
SeTa3Te2
data_[Ta6Te4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.2711] _cell_length_b [3.4916] _cell_length_c [19.2129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ta3Te2Se] _chemical_formula_sum '[Ta6 Te4 Se2]' _cell_volume [890.2846] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.1591 0.5000 0.5333 1 Ta Ta1 2 0.3222 0.0000 0.5203 1 Ta Ta2 2 0.4908 0.5000 0.5105 1 Te Te3 2 0.1658 0.0000 0.4192 1 Te Te4 2 0.4333 0.0000 0.3987 1 Se Se5 2 0.3409 0.5000 0.6180 1 ]
oqmd-9181006
LiO3V2
data_[Li2V4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9740] _cell_length_b [4.2686] _cell_length_c [9.0932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LiV2O3] _chemical_formula_sum '[Li2 V4 O6]' _cell_volume [115.4375] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.0000 0.3381 1 O O2 4 0.0000 0.5000 0.3242 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm002834080
GeIr2Se
data_[Ge4Ir8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4406] _cell_length_b [5.4406] _cell_length_c [11.5204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GeIr2Se] _chemical_formula_sum '[Ge4 Ir8 Se4]' _cell_volume [341.0104] _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 [ Ge Ge0 4 0.0000 0.0000 0.5000 1 Ir Ir1 8 0.2452 0.2500 0.1250 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
agm004521386
Ca2Ga4Pd3Si
data_[Ca2Ga4Si1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1310] _cell_length_b [4.1310] _cell_length_c [11.1768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Ga4SiPd3] _chemical_formula_sum '[Ca2 Ga4 Si1 Pd3]' _cell_volume [190.7325] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7490 1 Ga Ga1 2 0.0000 0.5000 0.3625 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 Si Si4 1 0.5000 0.5000 0.5000 1 Pd Pd5 2 0.0000 0.5000 0.1377 1 Pd Pd6 1 0.0000 0.0000 0.5000 1 ]
agm005755620
Ce3OsRu
data_[Ce12Os4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8903] _cell_length_b [4.4984] _cell_length_c [9.1223] _cell_angle_alpha [90.0000] _cell_angle_beta [94.4344] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3OsRu] _chemical_formula_sum '[Ce12 Os4 Ru4]' _cell_volume [445.5472] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0923 0.5000 0.6884 1 Ce Ce1 4 0.0956 0.0000 0.3729 1 Ce Ce2 4 0.1457 0.5000 0.0761 1 Os Os3 4 0.0844 0.0000 0.8911 1 Ru Ru4 4 0.2475 0.0000 0.6329 1 ]
oqmd-4115667
Tl
data_[Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3496] _cell_length_b [6.4811] _cell_length_c [5.5902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tl] _chemical_formula_sum '[Tl4]' _cell_volume [121.3584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.1529 0.7500 1 ]
agm006072559
Er12PuSm5
data_[Sm10Er24Pu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3486] _cell_length_b [10.5849] _cell_length_c [6.1209] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4342] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm5Er12Pu] _chemical_formula_sum '[Sm10 Er24 Pu2]' _cell_volume [1121.0590] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1650 0.0000 0.4919 1 Sm Sm1 4 0.1671 0.5000 0.0015 1 Sm Sm2 2 0.0000 0.5000 0.5000 1 Er Er3 8 0.1649 0.1662 0.9988 1 Er Er4 8 0.1670 0.3326 0.5015 1 Er Er5 4 0.0000 0.1645 0.5000 1 Er Er6 4 0.0000 0.3290 0.0000 1 Pu Pu7 2 0.0000 0.0000 0.0000 1 ]
agm004645627
Np2PdTe6Tl3
data_[Np4Tl6Te12Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5422] _cell_length_b [12.7822] _cell_length_c [8.7005] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4885] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Np2Tl3Te6Pd] _chemical_formula_sum '[Np4 Tl6 Te12 Pd2]' _cell_volume [795.4887] _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 [ Np Np0 4 0.0000 0.3371 0.0000 1 Tl Tl1 4 0.0000 0.1782 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Te Te3 8 0.2197 0.1536 0.1963 1 Te Te4 4 0.2386 0.5000 0.2335 1 Pd Pd5 2 0.0000 0.0000 0.0000 1 ]
agm001571818
In2RhSiTe
data_[In2Si1Te1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7041] _cell_length_b [5.7041] _cell_length_c [4.8576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In2SiTeRh] _chemical_formula_sum '[In2 Si1 Te1 Rh1]' _cell_volume [158.0535] _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 [ In In0 2 0.0000 0.5000 0.0000 1 Si Si1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
oqmd-4117479
Ce
data_[Ce6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2474] _cell_length_b [4.2474] _cell_length_c [13.6982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce] _chemical_formula_sum '[Ce6]' _cell_volume [214.0111] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.2400 1 ]
agm005830395
B4HfRu
data_[Hf4B16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2329] _cell_length_b [9.1707] _cell_length_c [3.4344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HfB4Ru] _chemical_formula_sum '[Hf4 B16 Ru4]' _cell_volume [227.8050] _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 0.2990 0.0000 1 B B1 8 0.2220 0.1612 0.5000 1 B B2 4 0.0000 0.0944 0.5000 1 B B3 4 0.1174 0.5000 0.5000 1 Ru Ru4 4 0.1913 0.0000 0.0000 1 ]
agm001536098
AlPb2ReV
data_[Al1V1Re1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2994] _cell_length_b [5.2994] _cell_length_c [4.8147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlVRePb2] _chemical_formula_sum '[Al1 V1 Re1 Pb2]' _cell_volume [135.2148] _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 0.0000 0.0000 0.5000 1 V V1 1 0.5000 0.5000 0.5000 1 Re Re2 1 0.0000 0.0000 0.0000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
agm001298202
CuPtTbZr
data_[Tb4Zr4Cu4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8155] _cell_length_b [6.8155] _cell_length_c [6.8155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbZrCuPt] _chemical_formula_sum '[Tb4 Zr4 Cu4 Pt4]' _cell_volume [316.5840] _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 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm002841766
CsK2Rh
data_[Cs4K8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [8.6576] _cell_length_b [8.6576] _cell_length_c [13.5520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CsK2Rh] _chemical_formula_sum '[Cs4 K8 Rh4]' _cell_volume [1015.7724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 K K1 8 0.0000 0.2500 0.6250 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
agm004292389
MoScW2
data_[Sc3Mo3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0030] _cell_length_b [3.0030] _cell_length_c [26.8508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScMoW2] _chemical_formula_sum '[Sc3 Mo3 W6]' _cell_volume [209.7043] _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 [ Sc Sc0 3 0.0000 0.0000 0.0000 1 Mo Mo1 3 -0.0000 -0.0000 0.5000 1 W W2 6 0.0000 0.0000 0.2435 1 ]
agm005042348
ErGaGeNi3
data_[Er4Ga4Ni12Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 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 [Cmcm] _cell_length_a [6.1311] _cell_length_b [11.5307] _cell_length_c [5.3732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErGaNi3Ge] _chemical_formula_sum '[Er4 Ga4 Ni12 Ge4]' _cell_volume [379.8598] _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 0.2956 0.7500 1 Ga Ga1 4 0.0000 0.0506 0.7500 1 Ni Ni2 8 0.1990 0.5000 0.0000 1 Ni Ni3 4 0.0000 0.1583 0.2500 1 Ge Ge4 4 0.0000 0.3622 0.2500 1 ]
agm002475004
Fe3GePb
data_[Fe3Ge1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5000] _cell_length_b [4.5000] _cell_length_c [4.5000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Fe3GePb] _chemical_formula_sum '[Fe3 Ge1 Pb1]' _cell_volume [91.1229] _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 Ge Ge1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
agm001043835
AuCeIr
data_[Ce4Ir4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8572] _cell_length_b [5.2872] _cell_length_c [13.9451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CeIrAu] _chemical_formula_sum '[Ce4 Ir4 Au4]' _cell_volume [284.3899] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.5000 0.3396 1 Ir Ir1 4 0.0000 0.2421 0.5000 1 Au Au2 4 0.0000 0.5000 0.1236 1 ]
agm001918680
MnPuUZn
data_[Pu4U4Mn4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5535] _cell_length_b [6.5535] _cell_length_c [6.5535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuUMnZn] _chemical_formula_sum '[Pu4 U4 Mn4 Zn4]' _cell_volume [281.4583] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.2500 1 U U1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.2500 0.2500 0.7500 1 Zn Zn3 4 0.0000 0.0000 0.0000 1 ]
agm002049509
BrCSc
data_[Sc2C2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.5815] _cell_length_b [3.8372] _cell_length_c [10.4482] _cell_angle_alpha [85.3787] _cell_angle_beta [83.0910] _cell_angle_gamma [62.1848] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ScCBr] _chemical_formula_sum '[Sc2 C2 Br2]' _cell_volume [126.0252] _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 1 0.2130 0.6361 0.6642 1 Sc Sc1 1 0.8668 0.1494 0.9175 1 C C2 1 0.4681 0.0590 0.7587 1 C C3 1 0.6257 0.7048 0.8144 1 Br Br4 1 0.4693 0.8190 0.0960 1 Br Br5 1 0.9234 0.3370 0.4903 1 ]
agm003683963
Nd12Pr6Y
data_[Pr18Nd36Y3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.3950] _cell_length_b [12.3950] _cell_length_c [15.4214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr6Nd12Y] _chemical_formula_sum '[Pr18 Nd36 Y3]' _cell_volume [2051.8611] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 18 0.0129 0.5905 0.6854 1 Nd Nd1 18 0.0023 0.1720 0.1901 1 Nd Nd2 18 0.0486 0.1962 0.4167 1 Y Y3 3 0.0000 0.0000 0.0000 1 ]
agm004929880
Ac2CuPdZn6
data_[Ac8Zn24Cu4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.6006] _cell_length_b [9.6006] _cell_length_c [9.6006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2Zn6CuPd] _chemical_formula_sum '[Ac8 Zn24 Cu4 Pd4]' _cell_volume [884.9136] _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 8 0.2500 0.2500 0.2500 1 Zn Zn1 24 0.0000 0.0000 0.2550 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
agm005508585
Al2Mg8P
data_[Mg16Al4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6025] _cell_length_b [6.3828] _cell_length_c [7.9261] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4443] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg8Al2P] _chemical_formula_sum '[Mg16 Al4 P2]' _cell_volume [470.4398] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0758 0.2577 0.2553 1 Mg Mg1 4 0.1515 0.0000 0.6080 1 Mg Mg2 4 0.2194 0.5000 0.9806 1 Al Al3 4 0.1368 0.5000 0.6044 1 P P4 2 0.0000 0.0000 0.0000 1 ]
oqmd-4721852
AgHoSe3Sr
data_[Sr4Ho4Ag4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7978] _cell_length_b [4.1970] _cell_length_c [13.4806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrHoAgSe3] _chemical_formula_sum '[Sr4 Ho4 Ag4 Se12]' _cell_volume [610.9238] _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 0.2304 0.2500 0.4926 1 Ho Ho1 4 0.0175 0.7500 0.7547 1 Ag Ag2 4 0.2370 0.7500 0.2767 1 Se Se3 4 0.0382 0.7500 0.3882 1 Se Se4 4 0.0712 0.2500 0.8947 1 Se Se5 4 0.2344 0.2500 0.1587 1 ]
mp-2218270
MgO7V2Y2
data_[Y4Mg2V4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.4686] _cell_length_b [9.9516] _cell_length_c [5.4778] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8442] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Y2MgV2O7] _chemical_formula_sum '[Y4 Mg2 V4 O14]' _cell_volume [343.7984] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.3151 0.5000 1 Y Y1 2 0.0000 0.6682 0.5000 1 Mg Mg2 2 0.0000 0.7891 0.0000 1 V V3 4 0.2404 0.5005 0.1147 1 O O4 4 0.0577 0.4916 0.7724 1 O O5 4 0.2135 0.8193 0.7286 1 O O6 4 0.2385 0.6896 0.2518 1 O O7 2 0.0000 0.9861 0.0000 1 ]
oqmd-6359603
Ba2CaH6Sc
data_[Ba8Ca4Sc4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5883] _cell_length_b [8.5883] _cell_length_c [8.5883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2CaScH6] _chemical_formula_sum '[Ba8 Ca4 Sc4 H24]' _cell_volume [633.4719] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.0000 0.5000 1 H H3 24 0.0000 0.0000 0.2595 1 ]
agm003983595
CuPSc2
data_[Sc6Cu3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7722] _cell_length_b [3.7722] _cell_length_c [18.7781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc2CuP] _chemical_formula_sum '[Sc6 Cu3 P3]' _cell_volume [231.4079] _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 [ Sc Sc0 6 0.0000 0.0000 0.2422 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
agm001459270
Ga2IrRuSn
data_[Ga2Sn1Ir1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7317] _cell_length_b [4.7317] _cell_length_c [5.1555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga2SnIrRu] _chemical_formula_sum '[Ga2 Sn1 Ir1 Ru1]' _cell_volume [115.4271] _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 [ Ga Ga0 2 0.0000 0.5000 0.0000 1 Sn Sn1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 Ru Ru3 1 0.5000 0.5000 0.5000 1 ]
agm002181142
EuRu
data_[Eu1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4688] _cell_length_b [3.4688] _cell_length_c [3.4688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [EuRu] _chemical_formula_sum '[Eu1 Ru1]' _cell_volume [41.7385] _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 0.5000 0.5000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 ]
agm005414726
Al2Tl3
data_[Al6Tl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3101] _cell_length_b [3.3101] _cell_length_c [40.2620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Al2Tl3] _chemical_formula_sum '[Al6 Tl9]' _cell_volume [382.0489] _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 [ Al Al0 6 0.0000 0.0000 0.3976 1 Tl Tl1 6 0.0000 0.0000 0.2051 1 Tl Tl2 3 0.0000 0.0000 0.0000 1 ]
agm006084577
Cd6NaTb5
data_[Na2Tb10Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3002] _cell_length_b [15.8322] _cell_length_c [7.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NaTb5Cd6] _chemical_formula_sum '[Na2 Tb10 Cd12]' _cell_volume [630.9597] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.0000 0.3328 0.5000 1 Tb Tb2 4 0.0000 0.3343 0.0000 1 Tb Tb3 2 0.0000 0.0000 0.5000 1 Cd Cd4 8 0.0000 0.1660 0.2468 1 Cd Cd5 4 0.0000 0.5000 0.2513 1 ]
agm001438217
Ag2BiKZn
data_[K1Zn1Ag2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1534] _cell_length_b [5.1534] _cell_length_c [5.3897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KZnAg2Bi] _chemical_formula_sum '[K1 Zn1 Ag2 Bi1]' _cell_volume [143.1349] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 ]
agm004678989
Al2AuCe3Ga9
data_[Ce3Al2Ga9Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7956] _cell_length_b [5.7956] _cell_length_c [12.2229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ce3Al2Ga9Au] _chemical_formula_sum '[Ce3 Al2 Ga9 Au1]' _cell_volume [355.5470] _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 [ Ce Ce0 2 0.3333 0.6667 0.7817 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 Al Al2 2 0.3333 0.6667 0.1641 1 Ga Ga3 6 0.1638 0.8362 0.3308 1 Ga Ga4 3 0.0000 0.5000 0.0000 1 Au Au5 1 0.0000 0.0000 0.5000 1 ]
agm002559824
OPd3Tl
data_[Tl1Pd3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0972] _cell_length_b [5.0972] _cell_length_c [5.0972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlPd3O] _chemical_formula_sum '[Tl1 Pd3 O1]' _cell_volume [132.4316] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Pd Pd1 3 0.0000 0.0000 0.5000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
agm003934262
As2MgRh
data_[Mg3As6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2342] _cell_length_b [3.2342] _cell_length_c [24.1413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MgAs2Rh] _chemical_formula_sum '[Mg3 As6 Rh3]' _cell_volume [218.6866] _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 [ Mg Mg0 3 0.0000 0.0000 0.4945 1 As As1 3 0.0000 0.0000 0.0109 1 As As2 3 0.0000 0.0000 0.2528 1 Rh Rh3 3 0.0000 0.0000 0.7418 1 ]
agm002670585
AsF2Pt
data_[As4Pt4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9959] _cell_length_b [5.9959] _cell_length_c [5.9959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AsPtF2] _chemical_formula_sum '[As4 Pt4 F8]' _cell_volume [215.5622] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
agm004811112
Na2PmS4Ti
data_[Na2Pm1Ti1S4] 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 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6917] _cell_length_b [3.8489] _cell_length_c [7.0595] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3667] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2PmTiS4] _chemical_formula_sum '[Na2 Pm1 Ti1 S4]' _cell_volume [172.5624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.5000 0.5000 1 Na Na1 1 0.5000 0.0000 0.5000 1 Pm Pm2 1 0.5000 0.5000 0.0000 1 Ti Ti3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2152 0.5000 0.2142 1 S S5 2 0.2311 0.0000 0.7726 1 ]
agm005852988
Pd2PtTi2
data_[Ti4Pd4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.7202] _cell_length_b [15.0692] _cell_length_c [2.8484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ti2Pd2Pt] _chemical_formula_sum '[Ti4 Pd4 Pt2]' _cell_volume [159.6869] _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 0.0000 0.3969 0.5000 1 Pd Pd1 4 0.0000 0.1859 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
agm005102788
GeSTb2
data_[Tb6Ge3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0064] _cell_length_b [4.0064] _cell_length_c [21.0857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb2GeS] _chemical_formula_sum '[Tb6 Ge3 S3]' _cell_volume [293.1139] _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 3 0.0000 0.0000 0.7458 1 Tb Tb1 3 0.0000 0.0000 0.9195 1 Ge Ge2 3 0.0000 0.0000 0.3324 1 S S3 3 0.0000 0.0000 0.5023 1 ]
agm2000079684
BaNNa
data_[Ba3Na3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.8844] _cell_length_b [11.0666] _cell_length_c [18.0731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaNaN] _chemical_formula_sum '[Ba3 Na3 N3]' _cell_volume [776.9112] _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 [ Ba Ba0 2 0.5560 0.1716 0.5783 1 Ba Ba1 1 0.6003 0.5000 0.5318 1 Na Na2 2 0.1858 0.2199 0.4261 1 Na Na3 1 0.8014 0.0000 0.4083 1 N N4 2 0.0631 0.3144 0.5372 1 N N5 1 0.3152 0.0000 0.4767 1 ]
agm003590482
Ga4Pd12Pr
data_[Pr2Ga8Pd24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.5552] _cell_length_b [8.5552] _cell_length_c [8.5552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Pr(GaPd3)4] _chemical_formula_sum '[Pr2 Ga8 Pd24]' _cell_volume [626.1599] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Pd Pd2 24 0.0000 0.3441 0.1584 1 ]
agm003800445
LaMoTc2
data_[La2Tc4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2169] _cell_length_b [3.1489] _cell_length_c [5.8358] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3713] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaTc2Mo] _chemical_formula_sum '[La2 Tc4 Mo2]' _cell_volume [160.7425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.2249 0.0000 0.1675 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 ]
agm002662373
Co2GaI
data_[Ga4Co8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2775] _cell_length_b [6.2775] _cell_length_c [6.2775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaCo2I] _chemical_formula_sum '[Ga4 Co8 I4]' _cell_volume [247.3763] _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 [ Ga Ga0 4 0.0000 0.0000 0.0000 1 Co Co1 8 0.2500 0.2500 0.2500 1 I I2 4 0.0000 0.0000 0.5000 1 ]
mp-761568
CoO3Rb2
data_[Rb8Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.3495] _cell_length_b [7.4001] _cell_length_c [5.4109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2CoO3] _chemical_formula_sum '[Rb8 Co4 O12]' _cell_volume [414.4064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1609 0.3443 0.7538 1 Co Co1 4 0.0000 0.0734 0.2618 1 O O2 8 0.1177 0.0041 0.0094 1 O O3 4 0.0000 0.3167 0.2718 1 ]
agm2000132696
I6Pb2Tb
data_[Tb1Pb2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [8.2701] _cell_length_b [8.2701] _cell_length_c [18.4259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Tb(PbI3)2] _chemical_formula_sum '[Tb1 Pb2 I6]' _cell_volume [1091.3998] _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 0.5000 1 Pb Pb1 2 0.3333 0.6667 0.5000 1 I I2 6 0.0000 0.3080 0.4070 1 ]
agm004124525
BrLiSi2
data_[Li1Si2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2816] _cell_length_b [4.8516] _cell_length_c [5.1522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiSi2Br] _chemical_formula_sum '[Li1 Si2 Br1]' _cell_volume [82.0295] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.0000 0.5000 1 Si Si1 2 0.0000 0.2353 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
agm001142122
Li2MgNd
data_[Li2Nd1Mg1] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5759] _cell_length_b [3.5759] _cell_length_c [7.4897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2NdMg] _chemical_formula_sum '[Li2 Nd1 Mg1]' _cell_volume [95.7726] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.2078 1 Nd Nd1 1 0.5000 0.5000 0.5000 1 Mg Mg2 1 0.5000 0.5000 0.0000 1 ]
agm002466198
Au3FLa
data_[La1Au3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7857] _cell_length_b [5.7857] _cell_length_c [5.7857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaAu3F] _chemical_formula_sum '[La1 Au3 F1]' _cell_volume [193.6678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Au Au1 3 0.0000 0.0000 0.5000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
agm003968265
Ni2SeTe
data_[Ni6Te3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6718] _cell_length_b [3.6718] _cell_length_c [17.5028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ni2TeSe] _chemical_formula_sum '[Ni6 Te3 Se3]' _cell_volume [204.3593] _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 [ Ni Ni0 6 0.0000 0.0000 0.2396 1 Te Te1 3 0.0000 0.0000 0.0000 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]
agm001475608
B2BaBrTe
data_[Ba1B2Te1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 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 [4.5391] _cell_length_b [4.5391] _cell_length_c [6.8941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaB2TeBr] _chemical_formula_sum '[Ba1 B2 Te1 Br1]' _cell_volume [142.0442] _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 B B1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
agm004525798
Ag3Ga4SnSr2
data_[Sr2Ga4Ag3Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4822] _cell_length_b [4.4822] _cell_length_c [11.4742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Ga4Ag3Sn] _chemical_formula_sum '[Sr2 Ga4 Ag3 Sn1]' _cell_volume [230.5221] _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 2 0.0000 0.5000 0.7573 1 Ga Ga1 2 0.0000 0.5000 0.3539 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 Ag Ag4 2 0.0000 0.5000 0.1285 1 Ag Ag5 1 0.0000 0.0000 0.5000 1 Sn Sn6 1 0.5000 0.5000 0.5000 1 ]
agm003765300
CdNdPm6
data_[Pm18Nd3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.5411] _cell_length_b [9.5411] _cell_length_c [10.1570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm6NdCd] _chemical_formula_sum '[Pm18 Nd3 Cd3]' _cell_volume [800.7393] _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 [ Pm Pm0 18 0.0244 0.2592 0.2150 1 Nd Nd1 3 0.0000 0.0000 0.5000 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 ]
agm005765140
F5KN
data_[K2N2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1408] _cell_length_b [5.1466] _cell_length_c [10.3220] _cell_angle_alpha [98.7975] _cell_angle_beta [96.6528] _cell_angle_gamma [90.8678] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KNF5] _chemical_formula_sum '[K2 N2 F10]' _cell_volume [267.9111] _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 1 0.0000 0.0000 0.0000 1 K K1 1 0.5000 0.5000 0.0000 1 N N2 2 0.2805 0.8180 0.6285 1 F F3 2 0.0234 0.5307 0.0986 1 F F4 2 0.0275 0.7905 0.6670 1 F F5 2 0.2245 0.7862 0.4899 1 F F6 2 0.3866 0.5729 0.6468 1 F F7 2 0.4785 0.9729 0.9013 1 ]
agm003975840
CuHgSb2
data_[Cu1Hg1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0216] _cell_length_b [4.2688] _cell_length_c [5.5056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CuHgSb2] _chemical_formula_sum '[Cu1 Hg1 Sb2]' _cell_volume [94.5143] _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 [ Cu Cu0 1 0.5000 0.5000 0.0000 1 Hg Hg1 1 0.0000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 Sb Sb3 1 0.5000 0.0000 0.5000 1 ]
agm001999394
CdErNa2
data_[Na6Er3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3354] _cell_length_b [3.3354] _cell_length_c [36.9241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2ErCd] _chemical_formula_sum '[Na6 Er3 Cd3]' _cell_volume [355.7426] _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 [ Na Na0 6 0.0000 0.0000 0.0911 1 Er Er1 3 0.0000 0.0000 0.0000 1 Cd Cd2 3 -0.0000 -0.0000 0.5000 1 ]
agm2000074416
As3MoTl4
data_[Tl4Mo1As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6091] _cell_length_b [6.8449] _cell_length_c [20.2335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [107.6855] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Tl4MoAs3] _chemical_formula_sum '[Tl4 Mo1 As3]' _cell_volume [740.1230] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0692 0.6820 0.4661 1 Tl Tl1 1 0.4884 0.5015 0.3654 1 Tl Tl2 1 0.6018 0.0955 0.4251 1 Tl Tl3 1 0.8215 0.3842 0.6241 1 Mo Mo4 1 0.5887 0.7073 0.4952 1 As As5 1 0.1725 0.2557 0.4870 1 As As6 1 0.3657 0.4877 0.5810 1 As As7 1 0.8424 0.9851 0.5561 1 ]
agm004076091
Be2PTa
data_[Ta1Be2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6369] _cell_length_b [3.6369] _cell_length_c [3.5266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaBe2P] _chemical_formula_sum '[Ta1 Be2 P1]' _cell_volume [46.6470] _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 1 0.0000 0.0000 0.5000 1 Be Be1 2 0.0000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 ]
agm005435401
PbTa4Tc
data_[Ta16Tc4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7131] _cell_length_b [7.7131] _cell_length_c [7.7131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta4TcPb] _chemical_formula_sum '[Ta16 Tc4 Pb4]' _cell_volume [458.8738] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 16 0.1251 0.1251 0.6251 1 Tc Tc1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm005832223
AlGa4Rb
data_[Rb4Al4Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.5994] _cell_length_b [16.6248] _cell_length_c [3.9118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [RbAlGa4] _chemical_formula_sum '[Rb4 Al4 Ga16]' _cell_volume [559.2411] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1262 0.1502 0.0000 1 Al Al1 4 0.1330 0.4136 0.0000 1 Ga Ga2 4 0.0200 0.6903 0.5000 1 Ga Ga3 4 0.1127 0.5467 0.5000 1 Ga Ga4 4 0.1397 0.9658 0.5000 1 Ga Ga5 4 0.2165 0.8140 0.5000 1 ]
agm002931473
Cl2Mg2V
data_[Mg4V2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3498] _cell_length_b [4.3498] _cell_length_c [11.9978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2VCl2] _chemical_formula_sum '[Mg4 V2 Cl4]' _cell_volume [227.0105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.3765 1 V V1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.5000 0.2500 1 ]
agm2000131341
Br6LaPr2
data_[La1Pr2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.0488] _cell_length_b [7.0488] _cell_length_c [18.8102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [LaPr2Br6] _chemical_formula_sum '[La1 Pr2 Br6]' _cell_volume [809.3815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Pr Pr1 2 0.3333 0.6667 0.5000 1 Br Br2 6 0.0000 0.3350 0.3987 1 ]
oqmd-7881024
GaGe
data_[Ga12Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.4201] _cell_length_b [4.0317] _cell_length_c [8.3951] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4610] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [GaGe] _chemical_formula_sum '[Ga12 Ge12]' _cell_volume [516.2288] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0316 0.0000 0.3550 1 Ga Ga1 4 0.1561 0.5000 0.9827 1 Ga Ga2 4 0.1714 0.5000 0.3111 1 Ge Ge3 4 0.0593 0.0000 0.9188 1 Ge Ge4 4 0.0963 0.5000 0.5646 1 Ge Ge5 4 0.2481 0.5000 0.7595 1 ]
agm004847131
HfN4Pu2Zr
data_[Pu2Hf1Zr1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.7736] _cell_length_b [3.3327] _cell_length_c [5.8629] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1344] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pu2HfZrN4] _chemical_formula_sum '[Pu2 Hf1 Zr1 N4]' _cell_volume [106.5793] _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 0.0000 0.5000 0.5000 1 Pu Pu1 1 0.5000 0.0000 0.5000 1 Hf Hf2 1 0.0000 0.0000 0.0000 1 Zr Zr3 1 0.5000 0.5000 0.0000 1 N N4 2 0.2370 0.5000 0.2267 1 N N5 2 0.2511 0.0000 0.7692 1 ]
agm004721956
Dy3Li4PuSe8
data_[Li12Dy9Pu3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1759] _cell_length_b [8.1759] _cell_length_c [19.4636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4Dy3PuSe8] _chemical_formula_sum '[Li12 Dy9 Pu3 Se24]' _cell_volume [1126.7452] _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 9 0.0000 0.5000 0.0000 1 Li Li1 3 -0.0000 -0.0000 0.0000 1 Dy Dy2 9 0.0000 0.5000 0.5000 1 Pu Pu3 3 0.0000 0.0000 0.5000 1 Se Se4 18 0.0033 0.5016 0.7487 1 Se Se5 6 0.0000 0.0000 0.2511 1 ]
agm003683723
Ni12PrSi6
data_[Pr3Si18Ni36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.4117] _cell_length_b [10.4117] _cell_length_c [7.8397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr(SiNi2)6] _chemical_formula_sum '[Pr3 Si18 Ni36]' _cell_volume [735.9931] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Si Si1 18 0.0374 0.5187 0.2684 1 Ni Ni2 18 0.0000 0.3767 0.5000 1 Ni Ni3 18 0.0891 0.1782 0.3446 1 ]
oqmd-3354018
BaErHg
data_[Ba4Er4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6776] _cell_length_b [7.6776] _cell_length_c [7.6776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaErHg] _chemical_formula_sum '[Ba4 Er4 Hg4]' _cell_volume [452.5688] _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 Er Er1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 ]
oqmd-8168856
C8Ge
data_[Ge8C64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [4.9450] _cell_length_b [8.5803] _cell_length_c [20.1829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [GeC8] _chemical_formula_sum '[Ge8 C64]' _cell_volume [856.3484] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 8 0.0000 0.0000 0.0000 1 C C1 32 0.0001 0.1669 0.8748 1 C C2 32 0.0004 0.1666 0.6272 1 ]
agm003458026
BiPt2Sm4
data_[Sm16Bi4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [9.5974] _cell_length_b [9.5974] _cell_length_c [9.5179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Sm4BiPt2] _chemical_formula_sum '[Sm16 Bi4 Pt8]' _cell_volume [876.6870] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.0000 0.1824 0.3414 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.0000 0.2500 0.6250 1 ]
oqmd-5366902
BBa2ClN2
data_[Ba6B3N6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3546] _cell_length_b [4.3546] _cell_length_c [26.8933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2BN2Cl] _chemical_formula_sum '[Ba6 B3 N6 Cl3]' _cell_volume [441.6506] _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 [ Ba Ba0 6 0.0000 0.0000 0.2506 1 B B1 3 -0.0000 -0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.4498 1 Cl Cl3 3 0.0000 0.0000 0.0000 1 ]
agm005697912
Ca3Cd7Pd4
data_[Ca6Cd14Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3823] _cell_length_b [4.4649] _cell_length_c [10.4247] _cell_angle_alpha [90.0000] _cell_angle_beta [124.0564] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Cd7Pd4] _chemical_formula_sum '[Ca6 Cd14 Pd8]' _cell_volume [631.7379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1968 0.5000 0.2100 1 Ca Ca1 2 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0111 0.5000 0.7992 1 Cd Cd3 4 0.1619 0.0000 0.9284 1 Cd Cd4 4 0.1801 0.5000 0.5176 1 Cd Cd5 2 0.0000 0.0000 0.0000 1 Pd Pd6 4 0.1123 0.0000 0.3212 1 Pd Pd7 4 0.1669 0.5000 0.7669 1 ]
agm004662677
F6LiPm3Se2
data_[Li2Pm6Se4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0576] _cell_length_b [7.8142] _cell_length_c [4.9594] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1312] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiPm3(SeF3)2] _chemical_formula_sum '[Li2 Pm6 Se4 F12]' _cell_volume [494.7351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.2500 0.2500 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Se Se3 4 0.2145 0.5000 0.9243 1 F F4 8 0.0736 0.2989 0.3135 1 F F5 4 0.1455 0.0000 0.5192 1 ]
agm004160102
CaMgSb2
data_[Ca1Mg1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2720] _cell_length_b [4.2720] _cell_length_c [6.2372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaMgSb2] _chemical_formula_sum '[Ca1 Mg1 Sb2]' _cell_volume [113.8265] _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 0.4431 1 Mg Mg1 1 0.5000 0.5000 0.8099 1 Sb Sb2 1 0.0000 0.0000 0.9407 1 Sb Sb3 1 0.5000 0.5000 0.3063 1 ]
oqmd-3410767
CdOPdS
data_[Cd2Pd2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6136] _cell_length_b [4.6136] _cell_length_c [6.8944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CdPdSO] _chemical_formula_sum '[Cd2 Pd2 S2 O2]' _cell_volume [146.7469] _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 [ Cd Cd0 2 0.0000 0.5000 0.1822 1 Pd Pd1 2 0.0000 0.5000 0.5887 1 S S2 2 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.8871 1 ]
agm004480765
Br6NiRb2Re
data_[Rb8Re4Ni4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5234] _cell_length_b [10.5234] _cell_length_c [10.5234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2ReNiBr6] _chemical_formula_sum '[Rb8 Re4 Ni4 Br24]' _cell_volume [1165.3750] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2497 1 ]
agm001464794
MgTi2TlZn
data_[Mg1Ti2Tl1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8038] _cell_length_b [4.8038] _cell_length_c [4.9694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgTi2TlZn] _chemical_formula_sum '[Mg1 Ti2 Tl1 Zn1]' _cell_volume [114.6745] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 ]
oqmd-2601034
AgBBeCu
data_[Be4Cu4Ag4B4] 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 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6738] _cell_length_b [5.6738] _cell_length_c [5.6738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeCuAgB] _chemical_formula_sum '[Be4 Cu4 Ag4 B4]' _cell_volume [182.6471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.2500 0.2500 0.7500 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 B B3 4 0.0000 0.0000 0.0000 1 ]
agm001932104
AcPt2Th
data_[Ac3Th3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2773] _cell_length_b [4.2773] _cell_length_c [21.2303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcThPt2] _chemical_formula_sum '[Ac3 Th3 Pt6]' _cell_volume [336.3780] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Th Th1 3 -0.0000 -0.0000 0.5000 1 Pt Pt2 6 0.0000 0.0000 0.2430 1 ]
agm004236349
Ag2MnTa
data_[Ta2Mn2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4621] _cell_length_b [2.8355] _cell_length_c [5.1236] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9933] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TaMnAg2] _chemical_formula_sum '[Ta2 Mn2 Ag4]' _cell_volume [134.9410] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.2407 0.0000 0.7331 1 Mn Mn1 2 0.0033 0.5000 0.5143 1 Ag Ag2 2 0.2562 0.5000 0.2475 1 Ag Ag3 2 0.4998 0.5000 0.0051 1 ]
agm005856440
Ho2Pd3Th
data_[Ho4Th2Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0106] _cell_length_b [15.1121] _cell_length_c [3.5383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho2ThPd3] _chemical_formula_sum '[Ho4 Th2 Pd6]' _cell_volume [267.9196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.3290 0.0000 1 Th Th1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.1684 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 ]
agm003379577
Ce3Hg4Rh4
data_[Ce6Hg8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6764] _cell_length_b [8.2527] _cell_length_c [15.6678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce3(HgRh)4] _chemical_formula_sum '[Ce6 Hg8 Rh8]' _cell_volume [475.3594] _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 0.1149 1 Ce Ce1 2 0.0000 0.5000 0.0000 1 Hg Hg2 8 0.0000 0.1804 0.3368 1 Rh Rh3 4 0.0000 0.3159 0.5000 1 Rh Rh4 4 0.0000 0.5000 0.2642 1 ]
agm002925734
H2InV2
data_[V4In2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3763] _cell_length_b [3.3763] _cell_length_c [9.3019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V2InH2] _chemical_formula_sum '[V4 In2 H4]' _cell_volume [106.0341] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.3212 1 In In1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.5000 0.2500 1 ]
agm003817056
BrMgTl2
data_[Mg2Tl4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5529] _cell_length_b [6.0959] _cell_length_c [10.8784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MgTl2Br] _chemical_formula_sum '[Mg2 Tl4 Br2]' _cell_volume [235.6074] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.7693 1 Tl Tl1 2 0.0000 0.0000 0.0298 1 Tl Tl2 2 0.0000 0.5000 0.2488 1 Br Br3 2 0.0000 0.0000 0.4521 1 ]
agm001470321
FMnMo2O
data_[Mn1Mo2O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2411] _cell_length_b [5.2411] _cell_length_c [3.5921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnMo2OF] _chemical_formula_sum '[Mn1 Mo2 O1 F1]' _cell_volume [98.6716] _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 [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
agm001229327
Sn2TiZn
data_[Ti1Zn1Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5340] _cell_length_b [4.5340] _cell_length_c [3.9146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiZnSn2] _chemical_formula_sum '[Ti1 Zn1 Sn2]' _cell_volume [80.4747] _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 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 ]
oqmd-7248180
CaHf2Tc
data_[Ca4Hf8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9527] _cell_length_b [6.9527] _cell_length_c [6.9527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaHf2Tc] _chemical_formula_sum '[Ca4 Hf8 Tc4]' _cell_volume [336.0991] _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 Hf Hf1 4 0.0000 0.0000 0.0000 1 Hf Hf2 4 0.2500 0.2500 0.7500 1 Tc Tc3 4 0.2500 0.2500 0.2500 1 ]
agm004983228
DyEr2Ho6Sm
data_[Sm4Dy4Ho24Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0292] _cell_length_b [14.9387] _cell_length_c [9.4768] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0937] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SmDy(Ho3Er)2] _chemical_formula_sum '[Sm4 Dy4 Ho24 Er8]' _cell_volume [1268.4879] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0255 0.2500 1 Dy Dy1 4 0.0000 0.4093 0.7500 1 Ho Ho2 8 0.0631 0.1858 0.9434 1 Ho Ho3 8 0.1002 0.3917 0.1187 1 Ho Ho4 8 0.2071 0.2259 0.3171 1 Er Er5 8 0.2496 0.4473 0.4541 1 ]
agm002815803
ClCu2K
data_[K4Cu8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.6475] _cell_length_b [4.6475] _cell_length_c [20.3842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [KCu2Cl] _chemical_formula_sum '[K4 Cu8 Cl4]' _cell_volume [440.2764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Cu Cu1 8 0.0000 0.2500 0.6250 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm005677975
AuCe6Os2
data_[Ce12Os4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0866] _cell_length_b [4.9089] _cell_length_c [8.7630] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce6Os2Au] _chemical_formula_sum '[Ce12 Os4 Au2]' _cell_volume [430.2690] _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 0.0500 0.0000 0.8567 1 Ce Ce1 4 0.1136 0.5000 0.1729 1 Ce Ce2 4 0.1910 0.5000 0.5917 1 Os Os3 4 0.2259 0.5000 0.8823 1 Au Au4 2 0.0000 0.0000 0.5000 1 ]
agm005428123
Ca2Re
data_[Ca8Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9915] _cell_length_b [3.2088] _cell_length_c [6.7896] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Re] _chemical_formula_sum '[Ca8 Re4]' _cell_volume [331.6316] _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 0.1078 0.0000 0.5757 1 Ca Ca1 4 0.1577 0.0000 0.1169 1 Re Re2 4 0.0015 0.5000 0.8309 1 ]
agm001553914
IMo2STi
data_[Ti1Mo2S1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9344] _cell_length_b [4.9344] _cell_length_c [5.1431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiMo2SI] _chemical_formula_sum '[Ti1 Mo2 S1 I1]' _cell_volume [125.2259] _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 Mo Mo1 2 0.0000 0.5000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
agm2000107405
Cl2HfO
data_[Hf2Cl4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [18.8565] _cell_length_b [3.3194] _cell_length_c [6.7184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HfCl2O] _chemical_formula_sum '[Hf2 Cl4 O2]' _cell_volume [420.5143] _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 [ Hf Hf0 2 0.0000 0.0000 0.9858 1 Cl Cl1 4 0.1023 0.0000 0.5865 1 O O2 2 0.0000 0.0000 0.2976 1 ]
agm002657743
CaI2Se
data_[Ca4Se4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0130] _cell_length_b [8.0130] _cell_length_c [8.0130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaSeI2] _chemical_formula_sum '[Ca4 Se4 I8]' _cell_volume [514.4961] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Se Se1 4 0.0000 0.0000 0.5000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
agm004199446
CoSc2W
data_[Sc2Co1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9746] _cell_length_b [2.9746] _cell_length_c [8.1907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2CoW] _chemical_formula_sum '[Sc2 Co1 W1]' _cell_volume [72.4720] _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 0.0000 0.0000 0.9409 1 Sc Sc1 1 0.5000 0.5000 0.2946 1 Co Co2 1 0.5000 0.5000 0.7183 1 W W3 1 0.0000 0.0000 0.5463 1 ]
agm003679468
Er7Pb5Sn
data_[Er14Sn2Pb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.2993] _cell_length_b [11.4912] _cell_length_c [10.5777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Er7SnPb5] _chemical_formula_sum '[Er14 Sn2 Pb10]' _cell_volume [765.6859] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3339 0.9840 1 Er Er1 4 0.0000 0.3404 0.4709 1 Er Er2 2 0.0000 0.0000 0.3772 1 Er Er3 2 0.0000 0.0000 0.7800 1 Er Er4 2 0.0000 0.5000 0.7251 1 Sn Sn5 2 0.0000 0.0000 0.0693 1 Pb Pb6 8 0.2488 0.2585 0.7288 1 Pb Pb7 2 0.0000 0.5000 0.2232 1 ]
agm003461307
Co2HfTi4
data_[Hf2Ti8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0876] _cell_length_b [13.6796] _cell_length_c [4.0319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Hf(Ti2Co)2] _chemical_formula_sum '[Hf2 Ti8 Co4]' _cell_volume [225.4486] _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 [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.1797 0.5000 1 Ti Ti2 4 0.0000 0.3244 0.0000 1 Co Co3 4 0.0000 0.4192 0.5000 1 ]
agm006186865
In4Pb
data_[In4Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8283] _cell_length_b [5.8283] _cell_length_c [5.8283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In4Pb] _chemical_formula_sum '[In4 Pb1]' _cell_volume [197.9817] _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 [ In In0 3 0.0000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
agm004969144
AlCa2O6Os
data_[Ca2Al1Os1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4614] _cell_length_b [5.4614] _cell_length_c [3.7841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2AlOsO6] _chemical_formula_sum '[Ca2 Al1 Os1 O6]' _cell_volume [112.8682] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 O O3 4 0.2460 0.2460 0.5000 1 O O4 1 0.0000 0.0000 0.0000 1 O O5 1 0.5000 0.5000 0.0000 1 ]
agm001494540
Ca2FPTl
data_[Ca2Tl1P1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6489] _cell_length_b [5.6489] _cell_length_c [4.2112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2TlPF] _chemical_formula_sum '[Ca2 Tl1 P1 F1]' _cell_volume [134.3803] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
agm003914427
LiMgZr
data_[Li2Mg2Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0379] _cell_length_b [3.0379] _cell_length_c [13.5113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiMgZr] _chemical_formula_sum '[Li2 Mg2 Zr2]' _cell_volume [124.6926] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0053 1 Mg Mg1 2 0.0000 0.0000 0.6610 1 Zr Zr2 2 0.0000 0.0000 0.3337 1 ]
agm002723107
BaI2P
data_[Ba4P4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4763] _cell_length_b [8.4763] _cell_length_c [8.4763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaPI2] _chemical_formula_sum '[Ba4 P4 I8]' _cell_volume [608.9955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]