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agm001567739
RbRuSnY2
data_[Rb1Y2Sn1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3964] _cell_length_b [5.3964] _cell_length_c [4.7188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbY2SnRu] _chemical_formula_sum '[Rb1 Y2 Sn1 Ru1]' _cell_volume [137.4138] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
agm004735051
C3Ce8I4P
data_[Ce24P3C9I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8027] _cell_length_b [7.8027] _cell_length_c [23.2941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce8PC3I4] _chemical_formula_sum '[Ce24 P3 C9 I12]' _cell_volume [1228.2052] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 18 0.0226 0.5113 0.2737 1 Ce Ce1 6 0.0000 0.0000 0.2758 1 P P2 3 -0.0000 -0.0000 0.0000 1 C C3 9 0.0000 0.5000 0.0000 1 I I4 9 0.0000 0.5000 0.5000 1 I I5 3 -0.0000 -0.0000 0.5000 1 ]
agm005696151
Ce3Ga4Zn4
data_[Ce6Zn8Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4717] _cell_length_b [6.8368] _cell_length_c [14.5362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce3(ZnGa)4] _chemical_formula_sum '[Ce6 Zn8 Ga8]' _cell_volume [444.4029] _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 0.1297 1 Ce Ce1 2 0.0000 0.5000 0.0000 1 Zn Zn2 8 0.0000 0.1874 0.3362 1 Ga Ga3 4 0.0000 0.3143 0.5000 1 Ga Ga4 4 0.0000 0.5000 0.2183 1 ]
agm005021569
NiPdSb2Sr
data_[Sr2Ni2Sb4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.6035] _cell_length_b [4.6035] _cell_length_c [10.9446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrNiSb2Pd] _chemical_formula_sum '[Sr2 Ni2 Sb4 Pd2]' _cell_volume [231.9376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.3643 1 Pd Pd3 2 0.0000 0.5000 0.2500 1 ]
agm005074831
CdO6TaTi
data_[Ta2Ti2Cd2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2732] _cell_length_b [5.2732] _cell_length_c [9.5048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [TaTiCdO6] _chemical_formula_sum '[Ta2 Ti2 Cd2 O12]' _cell_volume [228.8900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.3333 0.6667 0.7500 1 Ti Ti1 2 0.3333 0.6667 0.2500 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0035 0.3660 0.1390 1 ]
agm003731705
Cu3NiTh
data_[Th4Cu12Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.9139] _cell_length_b [4.9139] _cell_length_c [15.7206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ThCu3Ni] _chemical_formula_sum '[Th4 Cu12 Ni4]' _cell_volume [379.5915] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.1750 1 Cu Cu1 8 0.0000 0.2453 0.6205 1 Cu Cu2 4 0.0000 0.5000 0.0356 1 Ni Ni3 2 0.0000 0.0000 0.5000 1 Ni Ni4 2 0.0000 0.5000 0.7500 1 ]
agm001582045
CoMn2NbNi
data_[Mn2Nb1Co1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3573] _cell_length_b [4.3573] _cell_length_c [4.1768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2NbCoNi] _chemical_formula_sum '[Mn2 Nb1 Co1 Ni1]' _cell_volume [79.3011] _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 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
agm001129384
Pu2SeTl
data_[Pu2Tl1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4577] _cell_length_b [3.4577] _cell_length_c [8.4003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2TlSe] _chemical_formula_sum '[Pu2 Tl1 Se1]' _cell_volume [100.4327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.2172 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.5000 0.5000 0.0000 1 ]
oqmd-3644612
O5Pm2Si
data_[Pm8Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.2229] _cell_length_b [7.0639] _cell_length_c [6.8384] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6204] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pm2SiO5] _chemical_formula_sum '[Pm8 Si4 O20]' _cell_volume [424.6216] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0280 0.6222 0.7359 1 Pm Pm1 4 0.3885 0.6470 0.5893 1 Si Si2 4 0.2968 0.0907 0.5446 1 O O3 4 0.1142 0.1397 0.4925 1 O O4 4 0.1194 0.6208 0.4531 1 O O5 4 0.2989 0.5639 0.8629 1 O O6 4 0.3614 0.5396 0.2500 1 O O7 4 0.4049 0.2269 0.0639 1 ]
agm005512940
AlRh3
data_[Al6Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8314] _cell_length_b [7.8233] _cell_length_c [5.8437] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AlRh3] _chemical_formula_sum '[Al6 Rh18]' _cell_volume [337.3639] _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 [ Al Al0 4 0.2500 0.2500 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.0823 0.2460 0.3276 1 Rh Rh3 4 0.1664 0.0000 0.6771 1 Rh Rh4 4 0.1732 0.5000 0.6762 1 Rh Rh5 2 0.0000 0.5000 0.0000 1 ]
oqmd-6456145
H6K2MgNi
data_[K8Mg4Ni4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6163] _cell_length_b [7.6163] _cell_length_c [7.6163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2MgNiH6] _chemical_formula_sum '[K8 Mg4 Ni4 H24]' _cell_volume [441.8062] _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 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 H H3 24 0.0000 0.0000 0.2794 1 ]
agm005920071
Pr5Rh2Sn
data_[Pr20Sn4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.0663] _cell_length_b [8.0663] _cell_length_c [13.9638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pr5SnRh2] _chemical_formula_sum '[Pr20 Sn4 Rh8]' _cell_volume [908.5620] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 16 0.1605 0.3395 0.1364 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.2500 1 Rh Rh3 8 0.1379 0.6379 0.0000 1 ]
agm006183036
Ga4Y
data_[Y1Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5384] _cell_length_b [5.5384] _cell_length_c [5.5384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YGa4] _chemical_formula_sum '[Y1 Ga4]' _cell_volume [169.8812] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Ga Ga1 3 0.0000 0.5000 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 ]
agm003750446
Br4SrZn
data_[Sr2Zn2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3301] _cell_length_b [4.2360] _cell_length_c [15.3327] _cell_angle_alpha [90.0000] _cell_angle_beta [117.2151] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrZnBr4] _chemical_formula_sum '[Sr2 Zn2 Br8]' _cell_volume [423.3800] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.5000 0.0000 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0317 0.0624 0.3893 1 Br Br3 4 0.3989 0.5013 0.6136 1 ]
mp-1233459
F4Fe10MgO16
data_[Mg1Fe10O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9071] _cell_length_b [5.5576] _cell_length_c [12.8742] _cell_angle_alpha [78.5062] _cell_angle_beta [89.7624] _cell_angle_gamma [89.3372] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MgFe10(O4F)4] _chemical_formula_sum '[Mg1 Fe10 O16 F4]' _cell_volume [344.0387] _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 0.4804 0.1001 0.0988 1 Fe Fe1 1 0.0031 0.8270 0.7981 1 Fe Fe2 1 0.0256 0.3876 0.4029 1 Fe Fe3 1 0.0330 0.6201 0.5965 1 Fe Fe4 1 0.4698 0.3039 0.8021 1 Fe Fe5 1 0.4918 0.0872 0.6084 1 Fe Fe6 1 0.5162 0.5614 0.9804 1 Fe Fe7 1 0.5225 0.6116 0.2265 1 Fe Fe8 1 0.5286 0.8855 0.4149 1 Fe Fe9 1 0.9665 0.0358 0.9919 1 Fe Fe10 1 0.9672 0.2026 0.2016 1 O O11 1 0.1409 0.2712 0.0580 1 O O12 1 0.1675 0.0849 0.8654 1 O O13 1 0.1824 0.8668 0.6649 1 O O14 1 0.1877 0.4347 0.2600 1 O O15 1 0.2049 0.6604 0.4575 1 O O16 1 0.3081 0.5889 0.8532 1 O O17 1 0.3219 0.3608 0.6595 1 O O18 1 0.3296 0.1495 0.4681 1 O O19 1 0.6395 0.2462 0.9462 1 O O20 1 0.6480 0.4103 0.1326 1 O O21 1 0.6773 0.0469 0.7427 1 O O22 1 0.7014 0.8426 0.5530 1 O O23 1 0.7031 0.6268 0.3535 1 O O24 1 0.8074 0.1338 0.3404 1 O O25 1 0.8221 0.7669 0.9390 1 O O26 1 0.8229 0.9238 0.1381 1 F F27 1 0.3289 0.7910 0.0630 1 F F28 1 0.3375 0.9477 0.2461 1 F F29 1 0.8180 0.5367 0.7459 1 F F30 1 0.8323 0.3405 0.5470 1 ]
agm003820211
LaLiY2
data_[Li2La2Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8433] _cell_length_b [4.8433] _cell_length_c [10.6050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiLaY2] _chemical_formula_sum '[Li2 La2 Y4]' _cell_volume [248.7691] _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 La La1 2 0.0000 0.0000 0.5000 1 Y Y2 4 0.0000 0.5000 0.2500 1 ]
agm002134575
AlCoGa5
data_[Al1Ga5Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0824] _cell_length_b [4.0824] _cell_length_c [7.0422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlGa5Co] _chemical_formula_sum '[Al1 Ga5 Co1]' _cell_volume [117.3671] _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 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.3053 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 Co Co3 1 0.0000 0.0000 0.5000 1 ]
oqmd-6449603
Cl2N2Yb
data_[Yb4N8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9868] _cell_length_b [7.6164] _cell_length_c [13.9276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Yb(NCl)2] _chemical_formula_sum '[Yb4 N8 Cl8]' _cell_volume [422.9083] _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 [ Yb Yb0 4 0.0000 0.1511 0.7500 1 N N1 8 0.0000 0.4984 0.0402 1 Cl Cl2 8 0.0000 0.1807 0.1446 1 ]
oqmd-2916792
BCoGeMg
data_[Mg4Co4Ge4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8491] _cell_length_b [5.8491] _cell_length_c [5.8491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCoGeB] _chemical_formula_sum '[Mg4 Co4 Ge4 B4]' _cell_volume [200.1055] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.2500 0.2500 0.7500 1 B B3 4 0.0000 0.0000 0.0000 1 ]
agm004772329
GaKP2Pt4
data_[K1Ga1P2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9891] _cell_length_b [3.9891] _cell_length_c [9.9463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KGa(PPt2)2] _chemical_formula_sum '[K1 Ga1 P2 Pt4]' _cell_volume [158.2712] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 P P2 2 0.5000 0.5000 0.3014 1 Pt Pt3 4 0.0000 0.5000 0.1738 1 ]
agm004592204
As2Ce2Rh7Y
data_[Ce4Y2As4Rh14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7789] _cell_length_b [5.7675] _cell_length_c [13.2656] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1460] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2YAs2Rh7] _chemical_formula_sum '[Ce4 Y2 As4 Rh14]' _cell_volume [432.2444] _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 0.1638 0.0000 0.3455 1 Y Y1 2 0.0000 0.0000 0.0000 1 As As2 4 0.1276 0.5000 0.2650 1 Rh Rh3 8 0.1714 0.2499 0.8375 1 Rh Rh4 4 0.2144 0.5000 0.4586 1 Rh Rh5 2 0.0000 0.5000 0.0000 1 ]
agm005223299
Ag2C2LiN2O2
data_[Li1Ag2C2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.2655] _cell_length_b [8.8547] _cell_length_c [5.6836] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7172] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [LiAg2C2(NO)2] _chemical_formula_sum '[Li1 Ag2 C2 N2 O2]' _cell_volume [158.1974] _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 0.4526 0.0000 0.1248 1 Ag Ag1 2 0.8887 0.2935 0.9197 1 C C2 1 0.3533 0.5000 0.3481 1 C C3 1 0.7298 0.0000 0.6909 1 N N4 1 0.1332 0.5000 0.1390 1 N N5 1 0.8549 0.0000 0.9135 1 O O6 1 0.5762 0.5000 0.5558 1 O O7 1 0.6048 0.0000 0.4718 1 ]
oqmd-7085612
AsKOPt
data_[K2As2Pt2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3032] _cell_length_b [4.3032] _cell_length_c [9.6085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [KAsPtO] _chemical_formula_sum '[K2 As2 Pt2 O2]' _cell_volume [177.9251] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.8505 1 As As1 2 0.0000 0.5000 0.3665 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.0000 0.0000 1 ]
oqmd-7440734
AgCsSeTe2Ti
data_[Cs4Ti4Ag4Te8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0463] _cell_length_b [17.1542] _cell_length_c [10.6161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsTiAgTe2Se] _chemical_formula_sum '[Cs4 Ti4 Ag4 Te8 Se4]' _cell_volume [736.8675] _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 0.2497 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.4606 0.7500 1 Te Te3 8 0.0000 0.3860 0.5263 1 Se Se4 4 0.0000 0.0564 0.7500 1 ]
agm004413951
AlNi2Se
data_[Al2Ni4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.5728] _cell_length_b [3.2911] _cell_length_c [3.9954] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2239] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlNi2Se] _chemical_formula_sum '[Al2 Ni4 Se2]' _cell_volume [108.7702] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.2461 0.5000 0.1913 1 Ni Ni1 2 0.0129 0.0000 0.0498 1 Ni Ni2 2 0.2414 0.0000 0.6973 1 Se Se3 2 0.4996 0.0000 0.5616 1 ]
agm005116471
AgLa2Tm
data_[La6Tm3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6892] _cell_length_b [3.6892] _cell_length_c [31.9952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [La2TmAg] _chemical_formula_sum '[La6 Tm3 Ag3]' _cell_volume [377.1213] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.7437 1 La La1 3 0.0000 0.0000 0.9231 1 Tm Tm2 3 0.0000 0.0000 0.5006 1 Ag Ag3 3 0.0000 0.0000 0.3326 1 ]
agm004959413
Cl6Cu2PdTl
data_[Tl4Cu8Pd4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.2844] _cell_length_b [9.3060] _cell_length_c [7.9355] _cell_angle_alpha [90.0000] _cell_angle_beta [118.9093] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TlCu2PdCl6] _chemical_formula_sum '[Tl4 Cu8 Pd4 Cl24]' _cell_volume [1052.6989] _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 0.0969 0.2500 1 Cu Cu1 8 0.2467 0.1073 0.7907 1 Pd Pd2 4 0.0000 0.2682 0.7500 1 Cl Cl3 8 0.1086 0.2820 0.0781 1 Cl Cl4 8 0.1182 0.2617 0.6637 1 Cl Cl5 8 0.2285 0.0450 0.4931 1 ]
agm002818134
CoCu2Re
data_[Co4Cu8Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6566] _cell_length_b [6.6566] _cell_length_c [4.8288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CoCu2Re] _chemical_formula_sum '[Co4 Cu8 Re4]' _cell_volume [213.9676] _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 [ Co Co0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.2331 0.2500 0.6250 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
agm001093851
Ho2MgPa
data_[Ho8Mg4Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6269] _cell_length_b [7.6269] _cell_length_c [7.6269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ho2MgPa] _chemical_formula_sum '[Ho8 Mg4 Pa4]' _cell_volume [443.6598] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Pa Pa2 4 0.0000 0.0000 0.0000 1 ]
agm005610588
Co2F9Rb3
data_[Rb3Co2F9] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9758] _cell_length_b [5.9758] _cell_length_c [7.5293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Co2F9] _chemical_formula_sum '[Rb3 Co2 F9]' _cell_volume [232.8535] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.3584 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.3333 0.6667 0.8443 1 F F3 6 0.1822 0.3644 0.7107 1 F F4 3 0.0000 0.5000 0.0000 1 ]
agm004095913
AgCr2Re
data_[Cr4Re2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4581] _cell_length_b [7.5684] _cell_length_c [2.6972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cr2ReAg] _chemical_formula_sum '[Cr4 Re2 Ag2]' _cell_volume [111.4183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.2500 0.2500 0.0000 1 Re Re1 2 0.0000 0.5000 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 ]
agm002912451
BeC2Tc2
data_[Be2Tc4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4756] _cell_length_b [3.4756] _cell_length_c [9.4061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Be(TcC)2] _chemical_formula_sum '[Be2 Tc4 C4]' _cell_volume [113.6228] _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 [ Be Be0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.3650 1 C C2 4 0.0000 0.5000 0.2500 1 ]
agm001431007
C2GeLaPd
data_[La1Ge1Pd1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5410] _cell_length_b [4.5410] _cell_length_c [5.3823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaGePdC2] _chemical_formula_sum '[La1 Ge1 Pd1 C2]' _cell_volume [110.9872] _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 Ge Ge1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 C C3 2 0.0000 0.5000 0.0000 1 ]
agm001600060
FIr2PbV
data_[V1Ir2Pb1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0930] _cell_length_b [5.0930] _cell_length_c [5.4697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VIr2PbF] _chemical_formula_sum '[V1 Ir2 Pb1 F1]' _cell_volume [141.8746] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.5000 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
agm002143774
Co2CuSn
data_[Co8Cu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9433] _cell_length_b [5.9433] _cell_length_c [5.9433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Co2CuSn] _chemical_formula_sum '[Co8 Cu4 Sn4]' _cell_volume [209.9373] _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 [ Co Co0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 ]
agm003807850
BrLi2Mo
data_[Li2Mo1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0187] _cell_length_b [3.0187] _cell_length_c [7.6214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2MoBr] _chemical_formula_sum '[Li2 Mo1 Br1]' _cell_volume [69.4507] _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 0.2889 1 Mo Mo1 1 0.5000 0.5000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
agm004693827
AuNp3Rb3S8
data_[Rb6Np6Au2S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3151] _cell_length_b [8.4591] _cell_length_c [8.6954] _cell_angle_alpha [90.0000] _cell_angle_beta [118.1965] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Np3AuS8] _chemical_formula_sum '[Rb6 Np6 Au2 S16]' _cell_volume [863.1721] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.0000 1 Rb Rb1 2 0.0000 0.0000 0.0000 1 Np Np2 4 0.2500 0.2500 0.5000 1 Np Np3 2 0.0000 0.5000 0.5000 1 Au Au4 2 0.0000 0.0000 0.5000 1 S S5 8 0.0316 0.2928 0.2951 1 S S6 4 0.2055 0.0000 0.6657 1 S S7 4 0.2314 0.5000 0.6916 1 ]
agm001474349
GeIrRbW2
data_[Rb1Ge1Ir1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8355] _cell_length_b [4.8355] _cell_length_c [4.7767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbGeIrW2] _chemical_formula_sum '[Rb1 Ge1 Ir1 W2]' _cell_volume [111.6900] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 W W3 2 0.0000 0.5000 0.0000 1 ]
agm006137460
La5N6Sr
data_[Sr2La10N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4992] _cell_length_b [11.2274] _cell_length_c [6.4921] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7300] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrLa5N6] _chemical_formula_sum '[Sr2 La10 N12]' _cell_volume [445.9120] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.1674 0.5000 1 La La2 4 0.0000 0.3332 0.0000 1 La La3 2 0.0000 0.5000 0.5000 1 N N4 8 0.2386 0.3241 0.7434 1 N N5 4 0.2336 0.5000 0.2574 1 ]
agm2000107254
F3NY2
data_[Y4N2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [8.3412] _cell_length_b [3.5862] _cell_length_c [22.3796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Y2NF3] _chemical_formula_sum '[Y4 N2 F6]' _cell_volume [669.4369] _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 0.0000 0.5000 1 Y Y1 2 0.2500 0.5000 0.3991 1 N N2 2 0.2500 0.0000 0.4620 1 F F3 4 0.0200 0.5000 0.5651 1 F F4 2 0.2500 0.0000 0.3351 1 ]
agm003449963
S4Sb2Sr
data_[Sr4Sb8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9900] _cell_length_b [13.1038] _cell_length_c [13.5326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sr(SbS2)2] _chemical_formula_sum '[Sr4 Sb8 S16]' _cell_volume [707.5488] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.3885 0.2500 1 Sb Sb1 8 0.0000 0.1333 0.0702 1 S S2 8 0.0000 0.2306 0.6156 1 S S3 4 0.0000 0.0520 0.2500 1 S S4 4 0.0000 0.5000 0.0000 1 ]
mp-1187044
PSn3
data_[Sn6P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.4169] _cell_length_b [6.4169] _cell_length_c [5.5528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sn3P] _chemical_formula_sum '[Sn6 P2]' _cell_volume [198.0132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 6 0.1698 0.3396 0.2500 1 P P1 2 0.3333 0.6667 0.7500 1 ]
agm002000241
CeCoSn2
data_[Ce3Co3Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1866] _cell_length_b [3.1866] _cell_length_c [31.1455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeCoSn2] _chemical_formula_sum '[Ce3 Co3 Sn6]' _cell_volume [273.8907] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Co Co1 3 -0.0000 -0.0000 0.5000 1 Sn Sn2 6 0.0000 0.0000 0.1046 1 ]
agm003860359
FeNiPb2
data_[Fe2Ni2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4450] _cell_length_b [5.1697] _cell_length_c [6.7487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [FeNiPb2] _chemical_formula_sum '[Fe2 Ni2 Pb4]' _cell_volume [155.0788] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.5000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.2561 1 ]
agm003569623
Nd6Pm3Tm
data_[Pm12Nd24Tm4] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.0069] _cell_length_b [19.3824] _cell_length_c [6.5098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm3Nd6Tm] _chemical_formula_sum '[Pm12 Nd24 Tm4]' _cell_volume [1388.7981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1728 0.1162 0.0360 1 Pm Pm1 4 0.0000 0.3851 0.4199 1 Nd Nd2 8 0.1702 0.5424 0.4432 1 Nd Nd3 8 0.2319 0.2908 0.1357 1 Nd Nd4 4 0.0000 0.0349 0.6323 1 Nd Nd5 4 0.0000 0.2776 0.8465 1 Tm Tm6 4 0.0000 0.1921 0.3861 1 ]
agm005174145
ErNd2PrTe5
data_[Pr1Nd2Er1Te5] 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 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5002] _cell_length_b [5.5002] _cell_length_c [11.8445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrNd2ErTe5] _chemical_formula_sum '[Pr1 Nd2 Er1 Te5]' _cell_volume [358.3211] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Nd Nd1 2 0.5000 0.5000 0.3423 1 Er Er2 1 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.0000 0.2516 1 Te Te4 2 0.0000 0.5000 0.5000 1 Te Te5 1 0.5000 0.5000 0.0000 1 ]
agm004797156
Hg4Mg2NaSn
data_[Na3Mg6Sn3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0525] _cell_length_b [5.0525] _cell_length_c [25.6710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaMg2SnHg4] _chemical_formula_sum '[Na3 Mg6 Sn3 Hg12]' _cell_volume [567.5232] _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 3 0.0000 0.0000 0.0000 1 Mg Mg1 6 0.0000 0.0000 0.2495 1 Sn Sn2 3 -0.0000 -0.0000 0.5000 1 Hg Hg3 6 0.0000 0.0000 0.1194 1 Hg Hg4 6 0.0000 0.0000 0.3712 1 ]
agm005400427
Re3Si3Y
data_[Y2Re6Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.6096] _cell_length_b [6.6096] _cell_length_c [6.6096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Y(ReSi)3] _chemical_formula_sum '[Y2 Re6 Si6]' _cell_volume [288.7516] _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 0.0000 0.0000 1 Si Si1 6 0.0000 0.2500 0.5000 1 Re Re2 6 0.0000 0.5000 0.2500 1 ]
agm001647151
Ba2CaLiZn
data_[Ba2Li1Ca1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4294] _cell_length_b [6.4294] _cell_length_c [5.9117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2LiCaZn] _chemical_formula_sum '[Ba2 Li1 Ca1 Zn1]' _cell_volume [244.3716] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Li Li1 1 0.5000 0.5000 0.5000 1 Ca Ca2 1 0.0000 0.0000 0.5000 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 ]
agm004338312
MoRe2Sr
data_[Sr2Re4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0067] _cell_length_b [5.1738] _cell_length_c [9.9366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrRe2Mo] _chemical_formula_sum '[Sr2 Re4 Mo2]' _cell_volume [154.5741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.4981 1 Re Re1 2 0.0000 0.0000 0.0038 1 Re Re2 2 0.0000 0.5000 0.7108 1 Mo Mo3 2 0.0000 0.5000 0.2873 1 ]
agm2000097232
ClF3Sn2
data_[Sn4Cl2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [19.6433] _cell_length_b [9.0945] _cell_length_c [4.8217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Sn2ClF3] _chemical_formula_sum '[Sn4 Cl2 F6]' _cell_volume [861.3919] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0971 0.3254 0.6789 1 Cl Cl1 2 0.0000 0.1766 0.9769 1 F F2 4 0.1182 0.4329 0.0676 1 F F3 2 0.0000 0.4150 0.5581 1 ]
agm004550290
Cu2Dy2Ga2La
data_[La3Dy6Ga6Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4629] _cell_length_b [4.4629] _cell_length_c [27.6238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaDy2(GaCu)2] _chemical_formula_sum '[La3 Dy6 Ga6 Cu6]' _cell_volume [476.4852] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Dy Dy1 6 0.0000 0.0000 0.1260 1 Ga Ga2 6 0.0000 0.0000 0.2567 1 Cu Cu3 6 0.0000 0.0000 0.4074 1 ]
agm002103314
AuCuFeMoN
data_[Fe2Cu2Mo2Au2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.8863] _cell_length_b [2.9665] _cell_length_c [3.6375] _cell_angle_alpha [90.0000] _cell_angle_beta [94.5597] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [FeCuMoAuN] _chemical_formula_sum '[Fe2 Cu2 Mo2 Au2 N2]' _cell_volume [138.6111] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.1929 0.5000 0.1808 1 Cu Cu1 2 0.3978 0.5000 0.2376 1 Mo Mo2 2 0.2841 0.0000 0.7038 1 Au Au3 2 0.5000 0.0000 0.7697 1 N N4 2 0.1753 0.5000 0.6760 1 ]
agm003483477
Ge2LaLi6
data_[Li6La1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4082] _cell_length_b [4.4082] _cell_length_c [9.1049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li6LaGe2] _chemical_formula_sum '[Li6 La1 Ge2]' _cell_volume [176.9278] _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 4 0.0000 0.5000 0.2889 1 Li Li1 1 0.0000 0.0000 0.5000 1 Li Li2 1 0.5000 0.5000 0.5000 1 La La3 1 0.0000 0.0000 0.0000 1 Ge Ge4 2 0.5000 0.5000 0.1389 1 ]
agm003291811
In3Nd8
data_[Nd24In9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.3460] _cell_length_b [10.3460] _cell_length_c [12.9008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Nd8In3] _chemical_formula_sum '[Nd24 In9]' _cell_volume [1195.8961] _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 [ Nd Nd0 18 0.0308 0.7954 0.1119 1 Nd Nd1 6 0.0000 0.0000 0.3602 1 In In2 9 0.0000 0.5000 0.0000 1 ]
agm002007057
EuSc2Ta
data_[Eu3Sc6Ta3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1539] _cell_length_b [3.1539] _cell_length_c [34.1798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [EuSc2Ta] _chemical_formula_sum '[Eu3 Sc6 Ta3]' _cell_volume [294.4404] _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 [ Eu Eu0 3 -0.0000 -0.0000 0.5000 1 Sc Sc1 6 0.0000 0.0000 0.0804 1 Ta Ta2 3 0.0000 0.0000 0.0000 1 ]
agm004897579
BiFeO8Pa2
data_[Pa4Fe2Bi2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.4023] _cell_length_b [5.4023] _cell_length_c [10.9267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Pa2FeBiO8] _chemical_formula_sum '[Pa4 Fe2 Bi2 O16]' _cell_volume [318.8975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.5000 1 Pa Pa1 2 0.0000 0.5000 0.7500 1 Fe Fe2 2 0.0000 0.5000 0.2500 1 Bi Bi3 2 0.0000 0.0000 0.0000 1 O O4 8 0.1925 0.2860 0.6037 1 O O5 8 0.2078 0.2720 0.3474 1 ]
agm004820944
Hg2Ho4SSe
data_[Ho4Hg2Se1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7654] _cell_length_b [3.8946] _cell_length_c [7.8972] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4886] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ho4Hg2SeS] _chemical_formula_sum '[Ho4 Hg2 Se1 S1]' _cell_volume [199.5268] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.2322 0.5000 0.2188 1 Ho Ho1 2 0.2516 0.0000 0.7759 1 Hg Hg2 1 0.0000 0.5000 0.5000 1 Hg Hg3 1 0.5000 0.0000 0.5000 1 Se Se4 1 0.5000 0.5000 0.0000 1 S S5 1 0.0000 0.0000 0.0000 1 ]
agm004110457
AsCa2Pb
data_[Ca2As1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8785] _cell_length_b [3.8785] _cell_length_c [8.1647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ca2AsPb] _chemical_formula_sum '[Ca2 As1 Pb1]' _cell_volume [122.8191] _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 0.9277 1 Ca Ca1 1 0.5000 0.5000 0.2942 1 As As2 1 0.5000 0.5000 0.7339 1 Pb Pb3 1 0.0000 0.0000 0.5442 1 ]
agm005092709
BaInO6Pt
data_[Ba1In1Pt1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.5535] _cell_length_b [5.5535] _cell_length_c [5.6961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [BaInPtO6] _chemical_formula_sum '[Ba1 In1 Pt1 O6]' _cell_volume [152.1397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 In In1 1 0.3333 0.6667 0.5000 1 Pt Pt2 1 0.6667 0.3333 0.5000 1 O O3 6 0.3938 0.0306 0.6984 1 ]
agm002967263
CaPt2Sn2
data_[Ca2Sn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.0951] _cell_length_b [8.0951] _cell_length_c [3.2435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca(SnPt)2] _chemical_formula_sum '[Ca2 Sn4 Pt4]' _cell_volume [212.5483] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.1358 0.3642 0.0000 1 Pt Pt2 4 0.1625 0.6625 0.5000 1 ]
agm002461971
Cu3MoTa
data_[Ta1Cu3Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4972] _cell_length_b [4.4972] _cell_length_c [4.4972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaCu3Mo] _chemical_formula_sum '[Ta1 Cu3 Mo1]' _cell_volume [90.9522] _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 0.5000 0.5000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 ]
agm004607866
Nd2Pm3Se6Sm
data_[Pm6Nd4Sm2Se12] 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 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3083] _cell_length_b [4.1891] _cell_length_c [8.4490] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3591] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Nd2SmSe6] _chemical_formula_sum '[Pm6 Nd4 Sm2 Se12]' _cell_volume [630.4614] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1677 0.0000 0.8331 1 Pm Pm1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.1670 0.0000 0.3340 1 Sm Sm3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.0010 0.0000 0.7521 1 Se Se5 4 0.1656 0.5000 0.0806 1 Se Se6 4 0.1658 0.5000 0.5848 1 ]
agm004389136
CdClRe2
data_[Cd3Re6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8657] _cell_length_b [2.8657] _cell_length_c [27.2312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdRe2Cl] _chemical_formula_sum '[Cd3 Re6 Cl3]' _cell_volume [193.6739] _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 [ Cd Cd0 3 0.0000 0.0000 0.0000 1 Re Re1 6 0.0000 0.0000 0.2437 1 Cl Cl2 3 -0.0000 -0.0000 0.5000 1 ]
agm001106538
Br3KNd
data_[K1Nd1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8267] _cell_length_b [5.8267] _cell_length_c [5.8267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KNdBr3] _chemical_formula_sum '[K1 Nd1 Br3]' _cell_volume [197.8144] _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 Nd Nd1 1 0.0000 0.0000 0.0000 1 Br Br2 3 0.0000 0.0000 0.5000 1 ]
agm004250791
KPbTc2
data_[K1Tc2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8899] _cell_length_b [5.3914] _cell_length_c [6.5726] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5469] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KTc2Pb] _chemical_formula_sum '[K1 Tc2 Pb1]' _cell_volume [102.3661] _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 Tc Tc1 2 0.0945 0.0000 0.1629 1 Pb Pb2 1 0.0000 0.5000 0.0000 1 ]
agm001394071
CeLaSmTl
data_[La4Ce4Sm4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8664] _cell_length_b [7.8664] _cell_length_c [7.8664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaCeSmTl] _chemical_formula_sum '[La4 Ce4 Sm4 Tl4]' _cell_volume [486.7795] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Ce Ce1 4 0.0000 0.0000 0.5000 1 Sm Sm2 4 0.2500 0.2500 0.7500 1 Tl Tl3 4 0.0000 0.0000 0.0000 1 ]
oqmd-6356001
BBa2Tl2
data_[Ba2Tl2B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2768] _cell_length_b [6.2768] _cell_length_c [5.8030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2Tl2B] _chemical_formula_sum '[Ba2 Tl2 B1]' _cell_volume [228.6301] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.5000 1 Tl Tl1 2 0.5000 0.5000 0.2346 1 B B2 1 0.0000 0.0000 0.0000 1 ]
agm003682964
Bi5HgPb8
data_[Hg2Bi10Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.7431] _cell_length_b [9.7431] _cell_length_c [9.8237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [HgBi5Pb8] _chemical_formula_sum '[Hg2 Bi10 Pb16]' _cell_volume [932.5524] _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 [ Hg Hg0 2 0.0000 0.5000 0.7500 1 Bi Bi1 8 0.1179 0.7654 0.1139 1 Bi Bi2 2 0.0000 0.0000 0.5000 1 Pb Pb3 8 0.0701 0.6705 0.4325 1 Pb Pb4 8 0.0917 0.8250 0.7753 1 ]
agm004849540
Bi4ErNd2Pa
data_[Nd2Er1Pa1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8447] _cell_length_b [4.5269] _cell_length_c [7.8762] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2632] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd2ErPaBi4] _chemical_formula_sum '[Nd2 Er1 Pa1 Bi4]' _cell_volume [264.0421] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.5000 0.5000 1 Nd Nd1 1 0.5000 0.0000 0.5000 1 Er Er2 1 0.5000 0.5000 0.0000 1 Pa Pa3 1 0.0000 0.0000 0.0000 1 Bi Bi4 2 0.2486 0.5000 0.2411 1 Bi Bi5 2 0.2540 0.0000 0.7611 1 ]
oqmd-9040415
N3Ni3V4Y2
data_[Y8V16Ni12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.9995] _cell_length_b [5.1977] _cell_length_c [13.1357] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1585] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Y2V4(NiN)3] _chemical_formula_sum '[Y8 V16 Ni12 N12]' _cell_volume [598.3107] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.0389 0.4187 0.3741 1 V V1 8 0.1093 0.0919 0.5791 1 V V2 8 0.2278 0.0797 0.9209 1 Ni Ni3 8 0.2496 0.3355 0.7506 1 Ni Ni4 4 0.0000 0.0832 0.7500 1 N N5 8 0.0865 0.2402 0.0000 1 N N6 4 0.2500 0.2500 0.5000 1 ]
agm003030930
AuRh2Zr2
data_[Zr4Rh4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7786] _cell_length_b [7.7786] _cell_length_c [3.1335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2Rh2Au] _chemical_formula_sum '[Zr4 Rh4 Au2]' _cell_volume [189.5962] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1550 0.3450 0.0000 1 Rh Rh1 4 0.1377 0.6377 0.5000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
agm006013611
CuNi12Ti4
data_[Ti8Cu2Ni24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [7.4633] _cell_length_b [7.4633] _cell_length_c [7.4633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ti4CuNi12] _chemical_formula_sum '[Ti8 Cu2 Ni24]' _cell_volume [415.7039] _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 8 0.2500 0.2500 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Ni Ni2 12 0.0000 0.0000 0.2994 1 Ni Ni3 12 0.0000 0.2500 0.5000 1 ]
agm004807319
CaNdTl4Tm2
data_[Ca3Nd3Tm6Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3933] _cell_length_b [5.3933] _cell_length_c [26.6652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaNd(TmTl2)2] _chemical_formula_sum '[Ca3 Nd3 Tm6 Tl12]' _cell_volume [671.7123] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Nd Nd1 3 -0.0000 -0.0000 0.5000 1 Tm Tm2 6 0.0000 0.0000 0.2519 1 Tl Tl3 6 0.0000 0.0000 0.1244 1 Tl Tl4 6 0.0000 0.0000 0.3744 1 ]
agm004822124
Li2PaSe4Sr
data_[Sr2Li4Pa2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.8697] _cell_length_b [5.8697] _cell_length_c [12.0440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrLi2PaSe4] _chemical_formula_sum '[Sr2 Li4 Pa2 Se8]' _cell_volume [414.9578] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7500 1 Li Li1 2 0.0000 0.0000 0.0000 1 Li Li2 2 0.0000 0.5000 0.2500 1 Pa Pa3 2 0.0000 0.0000 0.5000 1 Se Se4 4 0.0000 0.0000 0.2672 1 Se Se5 4 0.0000 0.5000 0.0081 1 ]
agm005525320
Os4Y5
data_[Y10Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.4691] _cell_length_b [8.4691] _cell_length_c [6.2377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Y5Os4] _chemical_formula_sum '[Y10 Os8]' _cell_volume [387.4598] _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 6 0.0000 0.2769 0.2500 1 Y Y1 4 0.3333 0.6667 0.0000 1 Os Os2 6 0.0000 0.3744 0.7500 1 Os Os3 2 0.0000 0.0000 0.0000 1 ]
agm001666974
Ba2LiPtTe
data_[Ba2Li1Te1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0729] _cell_length_b [6.0729] _cell_length_c [4.8324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2LiTePt] _chemical_formula_sum '[Ba2 Li1 Te1 Pt1]' _cell_volume [178.2170] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Li Li1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm004933520
Cl6Cs2KPm
data_[Cs4K2Pm2Cl12] 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 Pm 1.1300 1.8500 1.1100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9823] _cell_length_b [8.2203] _cell_length_c [13.8911] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9007] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs2KPmCl6] _chemical_formula_sum '[Cs4 K2 Pm2 Cl12]' _cell_volume [747.5553] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2657 0.0520 0.2509 1 K K1 2 0.5000 0.0000 0.0000 1 Pm Pm2 2 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.1543 0.0227 0.7327 1 Cl Cl4 4 0.2319 0.7287 0.5434 1 Cl Cl5 4 0.3122 0.1913 0.5380 1 ]
agm004164661
IrKP2
data_[K2P4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6781] _cell_length_b [8.2579] _cell_length_c [2.9181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KP2Ir] _chemical_formula_sum '[K2 P4 Ir2]' _cell_volume [136.8278] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.5000 1 P P1 4 0.2500 0.2500 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 ]
agm003612752
Ac2HPb
data_[Ac8H4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.9115] _cell_length_b [6.5894] _cell_length_c [12.1308] _cell_angle_alpha [90.0000] _cell_angle_beta [116.8324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Ac2HPb] _chemical_formula_sum '[Ac8 H4 Pb4]' _cell_volume [492.9830] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0254 0.2333 0.9286 1 Ac Ac1 4 0.2943 0.2877 0.3194 1 H H2 4 0.0043 0.1373 0.3717 1 Pb Pb3 4 0.4911 0.2134 0.8728 1 ]
agm002146063
Cu2SnZr
data_[Zr4Cu8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4760] _cell_length_b [6.4760] _cell_length_c [6.4760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrCu2Sn] _chemical_formula_sum '[Zr4 Cu8 Sn4]' _cell_volume [271.5998] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Cu Cu1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 ]
agm004747330
DyGeNi2Zn2
data_[Dy1Zn2Ni2Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3726] _cell_length_b [4.3726] _cell_length_c [5.5341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyZn2Ni2Ge] _chemical_formula_sum '[Dy1 Zn2 Ni2 Ge1]' _cell_volume [105.8100] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.5000 0.5000 0.2623 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 ]
agm004613292
As2Ho6P3Te
data_[Ho12Te2As4P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7959] _cell_length_b [4.0698] _cell_length_c [8.2014] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5108] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho6TeAs2P3] _chemical_formula_sum '[Ho12 Te2 As4 P6]' _cell_volume [577.5568] _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 0.0013 0.0000 0.7272 1 Ho Ho1 4 0.1664 0.5000 0.5868 1 Ho Ho2 4 0.1754 0.5000 0.0840 1 Te Te3 2 0.0000 0.5000 0.0000 1 As As4 4 0.1664 0.0000 0.3326 1 P P5 4 0.1646 0.0000 0.8327 1 P P6 2 0.0000 0.5000 0.5000 1 ]
agm004528373
As4CuNi3Sr2
data_[Sr2Cu1Ni3As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2829] _cell_length_b [4.2829] _cell_length_c [9.7678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2CuNi3As4] _chemical_formula_sum '[Sr2 Cu1 Ni3 As4]' _cell_volume [179.1711] _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 0.7492 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.1165 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 As As4 2 0.0000 0.5000 0.3666 1 As As5 1 0.0000 0.0000 0.0000 1 As As6 1 0.5000 0.5000 0.0000 1 ]
agm001349973
AgAuTbTm
data_[Tb4Tm4Ag4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1972] _cell_length_b [7.1972] _cell_length_c [7.1972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbTmAgAu] _chemical_formula_sum '[Tb4 Tm4 Ag4 Au4]' _cell_volume [372.8062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
agm002243707
Os2Sr2Tl3
data_[Sr4Tl6Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3110] _cell_length_b [4.9627] _cell_length_c [7.4865] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3541] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Tl3Os2] _chemical_formula_sum '[Sr4 Tl6 Os4]' _cell_volume [369.8275] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1563 0.0000 0.7780 1 Tl Tl1 4 0.1387 0.5000 0.4643 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Os Os3 4 0.0994 0.0000 0.1700 1 ]
agm004893894
BaCrF8Zn2
data_[Ba3Zn6Cr3F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.3571] _cell_length_b [5.3571] _cell_length_c [21.1328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [BaZn2CrF8] _chemical_formula_sum '[Ba3 Zn6 Cr3 F24]' _cell_volume [525.2287] _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 3 -0.0000 0.0000 0.5000 1 Zn Zn1 6 0.0000 0.0000 0.2677 1 Cr Cr2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0128 0.6467 0.2788 1 F F4 6 0.0000 0.0000 0.1757 1 ]
agm004464627
LiSn
data_[Li3Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9172] _cell_length_b [6.9172] _cell_length_c [3.3722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [LiSn] _chemical_formula_sum '[Li3 Sn3]' _cell_volume [139.7341] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.5880 0.5000 1 Sn Sn1 3 0.0000 0.2488 0.0000 1 ]
agm001044309
AsPuZn
data_[Pu2Zn2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0554] _cell_length_b [4.0554] _cell_length_c [8.4856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PuZnAs] _chemical_formula_sum '[Pu2 Zn2 As2]' _cell_volume [139.5567] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.5000 0.6859 1 Zn Zn1 2 0.0000 0.5000 0.0498 1 As As2 2 0.0000 0.5000 0.3463 1 ]
agm004394162
BrPb
data_[Pb4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1650] _cell_length_b [7.1650] _cell_length_c [7.1650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PbBr] _chemical_formula_sum '[Pb4 Br4]' _cell_volume [367.8301] _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 [ Pb Pb0 4 0.2500 0.2500 0.7500 1 Br Br1 4 0.0000 0.0000 0.0000 1 ]
agm005497142
C3K
data_[K2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.7855] _cell_length_b [5.7855] _cell_length_c [4.0015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KC3] _chemical_formula_sum '[K2 C6]' _cell_volume [115.9939] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.2500 1 C C1 6 0.0882 0.1764 0.7500 1 ]
agm005819491
Ag6HoSm
data_[Sm2Ho2Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3125] _cell_length_b [4.5552] _cell_length_c [9.0644] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8985] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmHoAg6] _chemical_formula_sum '[Sm2 Ho2 Ag12]' _cell_volume [336.6343] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.5000 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0034 0.5000 0.2480 1 Ag Ag3 4 0.2476 0.5000 0.1197 1 Ag Ag4 4 0.2491 0.0000 0.3690 1 ]
agm005836514
Ni4Pt2V
data_[V2Ni8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2902] _cell_length_b [5.7746] _cell_length_c [6.8862] _cell_angle_alpha [114.5978] _cell_angle_beta [100.8655] _cell_angle_gamma [103.2206] _symmetry_Int_Tables_number [1] _chemical_formula_structural [V(Ni2Pt)2] _chemical_formula_sum '[V2 Ni8 Pt4]' _cell_volume [176.3819] _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 1 0.0544 0.8482 0.9692 1 V V1 1 0.4009 0.7041 0.5376 1 Ni Ni2 1 0.1880 0.9676 0.3853 1 Ni Ni3 1 0.2542 0.5564 0.1071 1 Ni Ni4 1 0.3418 0.1188 0.8208 1 Ni Ni5 1 0.5539 0.8410 0.9613 1 Ni Ni6 1 0.7769 0.5518 0.1039 1 Ni Ni7 1 0.8404 0.1080 0.8280 1 Ni Ni8 1 0.9335 0.7101 0.5439 1 Ni Ni9 1 0.9770 0.2721 0.2417 1 Pt Pt10 1 0.1281 0.4152 0.6819 1 Pt Pt11 1 0.4775 0.2728 0.2433 1 Pt Pt12 1 0.6309 0.4242 0.6878 1 Pt Pt13 1 0.6925 0.9596 0.3883 1 ]
agm004307166
P2SrY
data_[Sr3Y3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0790] _cell_length_b [4.0790] _cell_length_c [21.8645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrYP2] _chemical_formula_sum '[Sr3 Y3 P6]' _cell_volume [315.0521] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.4969 1 Y Y1 3 0.0000 0.0000 0.6692 1 P P2 3 0.0000 0.0000 0.0739 1 P P3 3 0.0000 0.0000 0.2600 1 ]
agm003293582
KNa
data_[K6Na6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.6259] _cell_length_b [7.6259] _cell_length_c [12.7489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KNa] _chemical_formula_sum '[K6 Na6]' _cell_volume [642.0750] _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 [ K K0 4 0.3333 0.6667 0.4284 1 K K1 2 0.0000 0.0000 0.0000 1 Na Na2 6 0.1754 0.3508 0.7500 1 ]
agm003709053
CdHg3Y
data_[Y4Cd4Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [27.8964] _cell_length_b [3.6175] _cell_length_c [5.2012] _cell_angle_alpha [90.0000] _cell_angle_beta [94.3703] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YCdHg3] _chemical_formula_sum '[Y4 Cd4 Hg12]' _cell_volume [523.3582] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1211 0.5000 0.8044 1 Cd Cd1 4 0.0849 0.0000 0.2879 1 Hg Hg2 4 0.0277 0.0000 0.7624 1 Hg Hg3 4 0.1851 0.5000 0.3313 1 Hg Hg4 4 0.2128 0.0000 0.8282 1 ]
agm004461317
HgNb
data_[Nb2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7227] _cell_length_b [4.7227] _cell_length_c [5.5402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NbHg] _chemical_formula_sum '[Nb2 Hg2]' _cell_volume [107.0153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.3333 0.6667 0.2500 1 Hg Hg1 2 0.3333 0.6667 0.7500 1 ]
agm006051618
Bi4Na4Tl
data_[Na8Tl2Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.2364] _cell_length_b [10.2364] _cell_length_c [5.1089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na4TlBi4] _chemical_formula_sum '[Na8 Tl2 Bi8]' _cell_volume [535.3299] _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 8 0.1666 0.1666 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.0000 0.3305 0.0000 1 ]
agm005937901
Er2Tm2Zr
data_[Er16Tm16Zr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.2310] _cell_length_b [8.6404] _cell_length_c [20.5362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Er2Tm2Zr] _chemical_formula_sum '[Er16 Tm16 Zr8]' _cell_volume [1460.5293] _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 [ Er Er0 16 0.1250 0.1250 0.1250 1 Tm Tm1 16 0.0000 0.0000 0.2885 1 Zr Zr2 8 0.0000 0.0000 0.0000 1 ]
agm004339550
Al2IrK
data_[K2Al4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8191] _cell_length_b [5.7268] _cell_length_c [8.6147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KAl2Ir] _chemical_formula_sum '[K2 Al4 Ir2]' _cell_volume [188.4133] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Al Al1 4 0.0000 0.0000 0.1787 1 Ir Ir2 2 0.0000 0.5000 0.5000 1 ]