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agm004157583
CoIn2Te
data_[In4Co2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.2934] _cell_length_b [4.2850] _cell_length_c [13.0379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [In2CoTe] _chemical_formula_sum '[In4 Co2 Te2]' _cell_volume [183.9933] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.9884 1 In In1 2 0.5000 0.0000 0.3184 1 Co Co2 2 0.5000 0.0000 0.5204 1 Te Te3 2 0.0000 0.0000 0.6708 1 ]
agm006099065
Cd4CeMg6
data_[Ce1Mg6Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [9.5596] _cell_length_b [9.5596] _cell_length_c [3.2816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ce(Mg3Cd2)2] _chemical_formula_sum '[Ce1 Mg6 Cd4]' _cell_volume [259.7114] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Mg Mg1 3 0.1855 0.8145 0.5000 1 Mg Mg2 3 0.5216 0.4784 0.0000 1 Cd Cd3 3 0.3531 0.1766 0.5000 1 Cd Cd4 1 0.3333 0.6667 0.0000 1 ]
agm001382385
AcAlLiPb
data_[Li4Ac4Al4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6851] _cell_length_b [7.6851] _cell_length_c [7.6851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAcAlPb] _chemical_formula_sum '[Li4 Ac4 Al4 Pb4]' _cell_volume [453.8861] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm002782226
BrSc2Y
data_[Y3Sc6Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5455] _cell_length_b [3.5455] _cell_length_c [31.6982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YSc2Br] _chemical_formula_sum '[Y3 Sc6 Br3]' _cell_volume [345.0763] _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 [ Y Y0 3 -0.0000 -0.0000 0.5000 1 Sc Sc1 6 0.0000 0.0000 0.0825 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]
agm002686757
InPbW2
data_[In4Pb4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7327] _cell_length_b [6.7327] _cell_length_c [6.7327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InPbW2] _chemical_formula_sum '[In4 Pb4 W8]' _cell_volume [305.1906] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
oqmd-7839792
CeClO4W
data_[Ce4W4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5618] _cell_length_b [7.5517] _cell_length_c [7.0386] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeWClO4] _chemical_formula_sum '[Ce4 W4 Cl4 O16]' _cell_volume [536.3207] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2200 0.0000 0.6099 1 W W1 4 0.1373 0.5000 0.7689 1 Cl Cl2 4 0.0088 0.0000 0.2526 1 O O3 8 0.1974 0.3155 0.6557 1 O O4 4 0.0389 0.5000 0.2965 1 O O5 4 0.2057 0.5000 0.0308 1 ]
agm004970503
Cl6CuKTl2
data_[K2Tl4Cu2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8796] _cell_length_b [7.0907] _cell_length_c [15.3784] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KTl2CuCl6] _chemical_formula_sum '[K2 Tl4 Cu2 Cl12]' _cell_volume [616.3231] _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 0.5000 0.0000 0.0000 1 Tl Tl1 4 0.1707 0.5749 0.7298 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.0174 0.2201 0.0692 1 Cl Cl4 4 0.2118 0.1204 0.4135 1 Cl Cl5 4 0.3569 0.5413 0.2829 1 ]
agm005227778
F7YbZr
data_[Yb2Zr2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.0775] _cell_length_b [5.8837] _cell_length_c [8.3457] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [YbZrF7] _chemical_formula_sum '[Yb2 Zr2 F14]' _cell_volume [291.0859] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.3457 0.2023 0.3101 1 Zr Zr1 2 0.1818 0.2034 0.7749 1 F F2 2 0.0701 0.9396 0.2415 1 F F3 2 0.0709 0.4676 0.2434 1 F F4 2 0.1391 0.2037 0.5258 1 F F5 2 0.2320 0.2025 0.0237 1 F F6 2 0.4113 0.4615 0.7902 1 F F7 2 0.4166 0.9508 0.7907 1 F F8 2 0.4935 0.9449 0.4971 1 ]
agm004158240
Al2MnTc
data_[Mn1Al2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3997] _cell_length_b [3.9416] _cell_length_c [4.2118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MnAl2Tc] _chemical_formula_sum '[Mn1 Al2 Tc1]' _cell_volume [56.4390] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Al Al2 1 0.5000 0.0000 0.5000 1 Tc Tc3 1 0.0000 0.5000 0.5000 1 ]
agm001980617
AcCu2Hf
data_[Ac3Hf3Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6889] _cell_length_b [3.6889] _cell_length_c [23.7468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcHfCu2] _chemical_formula_sum '[Ac3 Hf3 Cu6]' _cell_volume [279.8574] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 -0.0000 -0.0000 0.5000 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 Cu Cu2 6 0.0000 0.0000 0.2647 1 ]
agm004188975
Al2IrTa
data_[Ta3Al6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9149] _cell_length_b [2.9149] _cell_length_c [25.9335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TaAl2Ir] _chemical_formula_sum '[Ta3 Al6 Ir3]' _cell_volume [190.8310] _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 [ Ta Ta0 3 -0.0000 -0.0000 0.5000 1 Al Al1 6 0.0000 0.0000 0.2568 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 ]
agm005078009
AlNiO6Te
data_[Al2Ni2Te2O12] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.5386] _cell_length_b [4.5386] _cell_length_c [8.9697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [AlNiTeO6] _chemical_formula_sum '[Al2 Ni2 Te2 O12]' _cell_volume [184.7647] _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 0.0000 0.0000 0.6688 1 Ni Ni1 2 0.0000 0.0000 0.9991 1 Te Te2 2 0.0000 0.0000 0.3326 1 O O3 4 0.1917 0.8083 0.5022 1 O O4 4 0.1953 0.8047 0.8279 1 O O5 4 0.1994 0.8006 0.1697 1 ]
agm002239256
AgPmSe2
data_[Pm4Ag4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1417] _cell_length_b [7.1417] _cell_length_c [7.1417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmAgSe2] _chemical_formula_sum '[Pm4 Ag4 Se8]' _cell_volume [364.2604] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
agm003461917
C2Re4Tb
data_[Tb2Re8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9569] _cell_length_b [13.7015] _cell_length_c [3.9442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb(Re2C)2] _chemical_formula_sum '[Tb2 Re8 C4]' _cell_volume [213.8392] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.1760 0.5000 1 Re Re2 4 0.0000 0.3155 0.0000 1 C C3 4 0.0000 0.3707 0.5000 1 ]
agm005850671
Pd2Rh3U
data_[U4Pd8Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5465] _cell_length_b [13.8419] _cell_length_c [5.1706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [UPd2Rh3] _chemical_formula_sum '[U4 Pd8 Rh12]' _cell_volume [396.9663] _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 [ U U0 4 0.0000 0.3371 0.7500 1 Pd Pd1 8 0.2478 0.0000 0.0000 1 Rh Rh2 8 0.2474 0.3218 0.2500 1 Rh Rh3 4 0.0000 0.1509 0.2500 1 ]
agm005672331
Cd4La5Rh2
data_[La10Cd8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.3303] _cell_length_b [18.5908] _cell_length_c [3.8722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [La5(Cd2Rh)2] _chemical_formula_sum '[La10 Cd8 Rh4]' _cell_volume [599.6803] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1136 0.9106 0.0000 1 La La1 4 0.2440 0.7190 0.0000 1 La La2 2 0.0000 0.5000 0.0000 1 Cd Cd3 4 0.0688 0.3501 0.5000 1 Cd Cd4 4 0.2104 0.0662 0.5000 1 Rh Rh5 4 0.0220 0.8045 0.5000 1 ]
agm002463461
BrCuGe3
data_[Cu1Ge3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8263] _cell_length_b [4.8263] _cell_length_c [4.8263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuGe3Br] _chemical_formula_sum '[Cu1 Ge3 Br1]' _cell_volume [112.4174] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Ge Ge1 3 0.0000 0.0000 0.5000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
agm004902907
O8Sc2SrTc
data_[Sr1Sc2Tc1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.6325] _cell_length_b [6.8402] _cell_length_c [4.9214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0810] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrSc2TcO8] _chemical_formula_sum '[Sr1 Sc2 Tc1 O8]' _cell_volume [155.9461] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.5000 0.0000 1 Sc Sc1 2 0.5000 0.2365 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 O O3 4 0.2300 0.1945 0.8416 1 O O4 2 0.2590 0.0000 0.3153 1 O O5 2 0.2660 0.5000 0.4481 1 ]
agm003445310
HgHo2Pd4
data_[Ho4Hg2Pd8] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9939] _cell_length_b [4.9939] _cell_length_c [14.0260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho2HgPd4] _chemical_formula_sum '[Ho4 Hg2 Pd8]' _cell_volume [349.7903] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.3746 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.1931 1 Pd Pd3 4 0.0000 0.5000 0.0000 1 ]
agm001168693
Nd3P12Pa5
data_[Nd24Pa40P96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.3443] _cell_length_b [16.3443] _cell_length_c [16.3443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Nd3Pa5P12] _chemical_formula_sum '[Nd24 Pa40 P96]' _cell_volume [4366.1440] _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 [ Nd Nd0 24 0.0000 0.2500 0.1250 1 Pa Pa1 24 0.0000 0.2500 0.3750 1 Pa Pa2 16 0.0000 0.0000 0.0000 1 P P3 96 0.0205 0.0681 0.6518 1 ]
agm002546438
AsNaTc3
data_[Na1Tc3As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6523] _cell_length_b [4.6523] _cell_length_c [4.6523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaTc3As] _chemical_formula_sum '[Na1 Tc3 As1]' _cell_volume [100.6958] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Tc Tc1 3 0.0000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 ]
agm004736098
N8Na4NbNp3
data_[Na12Np9Nb3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.7749] _cell_length_b [6.7749] _cell_length_c [17.0582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4Np3NbN8] _chemical_formula_sum '[Na12 Np9 Nb3 N24]' _cell_volume [678.0582] _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 9 0.0000 0.5000 0.5000 1 Na Na1 3 -0.0000 -0.0000 0.5000 1 Np Np2 9 0.0000 0.5000 0.0000 1 Nb Nb3 3 -0.0000 -0.0000 0.0000 1 N N4 18 0.0069 0.5034 0.7287 1 N N5 6 0.0000 0.0000 0.2710 1 ]
agm004795653
AcAlCd4Li2
data_[Li6Ac3Al3Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6740] _cell_length_b [4.6740] _cell_length_c [29.9366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2AcAlCd4] _chemical_formula_sum '[Li6 Ac3 Al3 Cd12]' _cell_volume [566.3887] _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 6 0.0000 0.0000 0.2292 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Al Al2 3 -0.0000 -0.0000 0.5000 1 Cd Cd3 6 0.0000 0.0000 0.1261 1 Cd Cd4 6 0.0000 0.0000 0.4039 1 ]
agm002364032
AuO3Yb
data_[Yb2Au2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.4375] _cell_length_b [7.0204] _cell_length_c [5.4133] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9581] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [YbAuO3] _chemical_formula_sum '[Yb2 Au2 O6]' _cell_volume [130.5616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.3080 0.7500 0.5196 1 Au Au1 2 0.0000 0.0000 0.0000 1 O O2 4 0.2105 0.0668 0.6755 1 O O3 2 0.1678 0.2500 0.1646 1 ]
agm005062181
AgCErO4
data_[Er4Ag4C4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.5380] _cell_length_b [7.2080] _cell_length_c [8.0454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [ErAgCO4] _chemical_formula_sum '[Er4 Ag4 C4 O16]' _cell_volume [321.1610] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.2500 0.6379 1 O O3 8 0.0000 0.0914 0.7143 1 O O4 8 0.2354 0.2500 0.5100 1 ]
agm003528358
Cd2Nd8Sc
data_[Nd16Sc2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6708] _cell_length_b [5.5670] _cell_length_c [8.7528] _cell_angle_alpha [90.0000] _cell_angle_beta [119.6264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd8ScCd2] _chemical_formula_sum '[Nd16 Sc2 Cd4]' _cell_volume [706.1198] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0647 0.0000 0.7300 1 Nd Nd1 4 0.0964 0.5000 0.4562 1 Nd Nd2 4 0.1381 0.0000 0.1917 1 Nd Nd3 4 0.1843 0.5000 0.9542 1 Sc Sc4 2 0.0000 0.5000 0.0000 1 Cd Cd5 4 0.2284 0.0000 0.6241 1 ]
agm001579145
Cd2SSiTi
data_[Ti1Cd2Si1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4493] _cell_length_b [5.4493] _cell_length_c [4.4389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiCd2SiS] _chemical_formula_sum '[Ti1 Cd2 Si1 S1]' _cell_volume [131.8145] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
agm005052712
AgSe4SrTa
data_[Sr2Ta2Ag2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2893] _cell_length_b [8.6938] _cell_length_c [8.1490] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2996] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrTaAgSe4] _chemical_formula_sum '[Sr2 Ta2 Ag2 Se8]' _cell_volume [435.3437] _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 0.1782 0.2500 0.0900 1 Ta Ta1 2 0.2304 0.7500 0.2935 1 Ag Ag2 2 0.2800 0.2500 0.6661 1 Se Se3 4 0.0120 0.0283 0.7433 1 Se Se4 2 0.3901 0.7500 0.0484 1 Se Se5 2 0.4808 0.7500 0.5615 1 ]
agm003586107
Ce3InNi8
data_[Ce9In3Ni24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.0412] _cell_length_b [5.0412] _cell_length_c [24.8308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ce3InNi8] _chemical_formula_sum '[Ce9 In3 Ni24]' _cell_volume [546.4969] _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 0.3744 1 Ce Ce1 3 0.0000 0.0000 0.5003 1 Ce Ce2 3 0.0000 0.0000 0.9991 1 In In3 3 0.0000 0.0000 0.8747 1 Ni Ni4 9 0.0010 0.5005 0.9368 1 Ni Ni5 9 0.0027 0.5013 0.4384 1 Ni Ni6 3 0.0000 0.0000 0.1880 1 Ni Ni7 3 0.0000 0.0000 0.6877 1 ]
agm006025545
InNd4Y15
data_[Nd4Y15In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0288] _cell_length_b [5.0288] _cell_length_c [25.4576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd4Y15In] _chemical_formula_sum '[Nd4 Y15 In1]' _cell_volume [643.7811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.1977 1 Nd Nd1 2 0.0000 0.0000 0.3985 1 Y Y2 4 0.0000 0.5000 0.0949 1 Y Y3 4 0.0000 0.5000 0.2977 1 Y Y4 2 0.0000 0.5000 0.5000 1 Y Y5 2 0.5000 0.5000 0.1940 1 Y Y6 2 0.5000 0.5000 0.3985 1 Y Y7 1 0.5000 0.5000 0.0000 1 In In8 1 0.0000 0.0000 0.0000 1 ]
agm001844820
HgPuTh
data_[Pu2Th2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8911] _cell_length_b [3.8911] _cell_length_c [10.8417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuThHg] _chemical_formula_sum '[Pu2 Th2 Hg2]' _cell_volume [164.1487] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0033 1 Th Th1 2 0.0000 0.0000 0.3321 1 Hg Hg2 2 0.0000 0.0000 0.6647 1 ]
agm004731851
Ir3RhTe4Th8
data_[Th24Te12Ir9Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4026] _cell_length_b [8.4026] _cell_length_c [23.0988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th8Te4Ir3Rh] _chemical_formula_sum '[Th24 Te12 Ir9 Rh3]' _cell_volume [1412.3693] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 18 0.0010 0.5005 0.2658 1 Th Th1 6 0.0000 0.0000 0.2661 1 Te Te2 9 0.0000 0.5000 0.5000 1 Te Te3 3 -0.0000 -0.0000 0.5000 1 Ir Ir4 9 0.0000 0.5000 0.0000 1 Rh Rh5 3 -0.0000 -0.0000 0.0000 1 ]
agm005465846
As4BrRu
data_[As16Ru4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0762] _cell_length_b [8.0762] _cell_length_c [8.0762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [As4RuBr] _chemical_formula_sum '[As16 Ru4 Br4]' _cell_volume [526.7676] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 16 0.1120 0.3880 0.8880 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.2500 0.2500 0.2500 1 ]
agm006135796
AuCe6Zn5
data_[Ce6Zn5Au1] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4708] _cell_length_b [6.2541] _cell_length_c [8.2903] _cell_angle_alpha [67.9974] _cell_angle_beta [89.2269] _cell_angle_gamma [89.8714] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ce6Zn5Au] _chemical_formula_sum '[Ce6 Zn5 Au1]' _cell_volume [262.9668] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.1511 0.5617 0.3424 1 Ce Ce1 2 0.1671 0.1025 0.3269 1 Ce Ce2 2 0.4939 0.2647 0.0073 1 Zn Zn3 2 0.3411 0.6714 0.6563 1 Zn Zn4 2 0.3426 0.1658 0.6694 1 Zn Zn5 1 0.0000 0.5000 0.0000 1 Au Au6 1 0.0000 0.0000 0.0000 1 ]
agm005611485
Co2Ni6Pt3
data_[Co8Ni24Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.8230] _cell_length_b [5.5938] _cell_length_c [14.5983] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0986] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Co2(Ni2Pt)3] _chemical_formula_sum '[Co8 Ni24 Pt12]' _cell_volume [555.7432] _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 0.1810 0.4464 0.5179 1 Ni Ni1 8 0.0431 0.1451 0.0610 1 Ni Ni2 8 0.0958 0.2489 0.9004 1 Ni Ni3 8 0.2361 0.3491 0.3576 1 Pt Pt4 8 0.1284 0.4480 0.1861 1 Pt Pt5 4 0.0000 0.0105 0.2500 1 ]
agm005535635
Ho7Pt3
data_[Ho14Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.8337] _cell_length_b [9.8337] _cell_length_c [6.2619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Ho7Pt3] _chemical_formula_sum '[Ho14 Pt6]' _cell_volume [524.4067] _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 6 0.0792 0.5396 0.6263 1 Ho Ho1 6 0.1266 0.2532 0.9358 1 Ho Ho2 2 0.3333 0.6667 0.1284 1 Pt Pt3 6 0.1899 0.8101 0.3644 1 ]
agm002712133
Hf2NaTl
data_[Na4Hf8Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0781] _cell_length_b [7.0781] _cell_length_c [7.0781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaHf2Tl] _chemical_formula_sum '[Na4 Hf8 Tl4]' _cell_volume [354.6107] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Hf Hf1 8 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 ]
oqmd-5201281
HO2Y
data_[Y2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4869] _cell_length_b [3.4869] _cell_length_c [9.1749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YHO2] _chemical_formula_sum '[Y2 H2 O4]' _cell_volume [96.6099] _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 H H1 2 0.3333 0.6667 0.2500 1 O O2 4 0.3333 0.6667 0.1177 1 ]
agm003302608
Os2Pm2Zn15
data_[Pm6Zn45Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9925] _cell_length_b [8.9925] _cell_length_c [13.1571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2Zn15Os2] _chemical_formula_sum '[Pm6 Zn45 Os6]' _cell_volume [921.4023] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.3369 1 Zn Zn1 18 0.0000 0.2869 0.0000 1 Zn Zn2 18 0.0024 0.5012 0.8490 1 Zn Zn3 9 0.0000 0.5000 0.5000 1 Os Os4 6 0.0000 0.0000 0.0964 1 ]
agm002320467
BiEuSn2
data_[Eu2Sn4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5916] _cell_length_b [4.5916] _cell_length_c [11.1165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [EuSn2Bi] _chemical_formula_sum '[Eu2 Sn4 Bi2]' _cell_volume [234.3714] _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 [ Eu Eu0 2 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.5000 0.2500 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 ]
agm004892669
Ge2O8PbW
data_[Ge6Pb3W3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [4.8361] _cell_length_b [4.8361] _cell_length_c [25.7719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [Ge2PbWO8] _chemical_formula_sum '[Ge6 Pb3 W3 O24]' _cell_volume [522.0035] _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 [ Ge Ge0 6 0.0000 0.0000 0.2406 1 Pb Pb1 3 0.0000 0.0000 0.0000 1 W W2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0041 0.3114 0.4512 1 O O4 6 0.0000 0.0000 0.3075 1 ]
agm003678734
LaPr6Sm5
data_[La2Pr12Sm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2147] _cell_length_b [15.6651] _cell_length_c [10.4022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaPr6Sm5] _chemical_formula_sum '[La2 Pr12 Sm10]' _cell_volume [849.7351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Pr Pr1 8 0.0000 0.1668 0.2512 1 Pr Pr2 4 0.0000 0.5000 0.2524 1 Sm Sm3 4 0.0000 0.3320 0.0000 1 Sm Sm4 4 0.0000 0.3330 0.5000 1 Sm Sm5 2 0.0000 0.0000 0.5000 1 ]
agm004452040
BaY
data_[Ba2Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.8799] _cell_length_b [6.2018] _cell_length_c [6.9651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [BaY] _chemical_formula_sum '[Ba2 Y2]' _cell_volume [167.5975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.4051 1 Y Y1 2 0.0000 0.0000 0.0754 1 ]
agm004543422
Bi2N2ScZr2
data_[Zr4Sc2Bi4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1319] _cell_length_b [4.1319] _cell_length_c [15.3966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2Sc(BiN)2] _chemical_formula_sum '[Zr4 Sc2 Bi4 N4]' _cell_volume [262.8559] _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 0.0000 0.0000 0.4077 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.1973 1 N N3 4 0.0000 0.5000 0.0000 1 ]
agm006070360
CoLa7Pt4
data_[La14Co2Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.8661] _cell_length_b [4.1237] _cell_length_c [12.5784] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1071] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [La7CoPt4] _chemical_formula_sum '[La14 Co2 Pt8]' _cell_volume [694.3642] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0350 0.0000 0.7754 1 La La1 2 0.1534 0.5000 0.0504 1 La La2 2 0.2459 0.5000 0.3664 1 La La3 2 0.2695 0.0000 0.6389 1 La La4 2 0.3417 0.0000 0.9469 1 La La5 2 0.4601 0.5000 0.2188 1 La La6 2 0.4953 0.0000 0.5075 1 Co Co7 2 0.3873 0.5000 0.5736 1 Pt Pt8 2 0.1162 0.0000 0.4286 1 Pt Pt9 2 0.1952 0.5000 0.8125 1 Pt Pt10 2 0.3026 0.0000 0.1832 1 Pt Pt11 2 0.4977 0.5000 0.9979 1 ]
agm005614497
CeGa6Sm2
data_[Ce1Sm2Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.3823] _cell_length_b [7.3823] _cell_length_c [4.2108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ce(SmGa3)2] _chemical_formula_sum '[Ce1 Sm2 Ga6]' _cell_volume [198.7371] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Sm Sm1 2 0.3333 0.6667 0.0000 1 Ga Ga2 6 0.0000 0.3331 0.5000 1 ]
agm004070849
BeMoPt
data_[Be1Mo1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.7703] _cell_length_b [2.7703] _cell_length_c [6.2059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BeMoPt] _chemical_formula_sum '[Be1 Mo1 Pt1]' _cell_volume [41.2474] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.9878 1 Mo Mo1 1 0.3333 0.6667 0.3197 1 Pt Pt2 1 0.6667 0.3333 0.6925 1 ]
agm002804769
BrHgTa2
data_[Ta8Hg4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1442] _cell_length_b [4.1442] _cell_length_c [20.1240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ta2HgBr] _chemical_formula_sum '[Ta8 Hg4 Br4]' _cell_volume [345.6223] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.2369 0.2500 0.1250 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm004525699
Cu3MgNd2Sn4
data_[Nd2Mg1Cu3Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4179] _cell_length_b [4.4179] _cell_length_c [11.4721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2MgCu3Sn4] _chemical_formula_sum '[Nd2 Mg1 Cu3 Sn4]' _cell_volume [223.9158] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.7578 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.1337 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 Sn Sn4 2 0.0000 0.5000 0.3539 1 Sn Sn5 1 0.0000 0.0000 0.0000 1 Sn Sn6 1 0.5000 0.5000 0.0000 1 ]
agm004306121
CoOsTc
data_[Co1Tc1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1492] _cell_length_b [4.1492] _cell_length_c [2.6697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CoTcOs] _chemical_formula_sum '[Co1 Tc1 Os1]' _cell_volume [39.8038] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.3333 0.6667 0.5000 1 Os Os2 1 0.6667 0.3333 0.0000 1 ]
agm005989375
NiRh4Ru2
data_[Ni4Ru8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3974] _cell_length_b [7.1420] _cell_length_c [13.0098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ni(RuRh2)2] _chemical_formula_sum '[Ni4 Ru8 Rh16]' _cell_volume [408.5886] _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 [ Ni Ni0 4 0.0000 0.4654 0.7500 1 Ru Ru1 8 0.0000 0.1556 0.5521 1 Rh Rh2 8 0.0000 0.2076 0.1484 1 Rh Rh3 4 0.0000 0.1233 0.7500 1 Rh Rh4 4 0.0000 0.5000 0.0000 1 ]
agm004370563
CuPbRh2
data_[Cu1Rh2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9921] _cell_length_b [3.8345] _cell_length_c [5.7363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CuRh2Pb] _chemical_formula_sum '[Cu1 Rh2 Pb1]' _cell_volume [65.8119] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.4610 1 Rh Rh1 1 0.0000 0.0000 0.0120 1 Rh Rh2 1 0.5000 0.5000 0.2719 1 Pb Pb3 1 0.5000 0.5000 0.7551 1 ]
agm004592018
Cu2F7KTl2
data_[K2Tl4Cu4F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1354] _cell_length_b [4.1354] _cell_length_c [22.0920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KTl2Cu2F7] _chemical_formula_sum '[K2 Tl4 Cu4 F14]' _cell_volume [377.8047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.1838 1 Cu Cu2 4 0.0000 0.0000 0.4086 1 F F3 8 0.0000 0.5000 0.0903 1 F F4 4 0.0000 0.0000 0.3183 1 F F5 2 0.0000 0.0000 0.5000 1 ]
oqmd-5493258
BEuNRh
data_[Eu2B2Rh2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7372] _cell_length_b [3.7372] _cell_length_c [7.7864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [EuBRhN] _chemical_formula_sum '[Eu2 B2 Rh2 N2]' _cell_volume [108.7527] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 2 0.0000 0.5000 0.8377 1 B B1 2 0.0000 0.5000 0.3349 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.1577 1 ]
agm001468066
C2ORuZn
data_[Zn1Ru1C2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8944] _cell_length_b [3.8944] _cell_length_c [3.5332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnRuC2O] _chemical_formula_sum '[Zn1 Ru1 C2 O1]' _cell_volume [53.5866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.5000 1 Ru Ru1 1 0.5000 0.5000 0.5000 1 C C2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm004601385
SmTe6Tm3Y2
data_[Sm2Y4Tm6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0419] _cell_length_b [4.3155] _cell_length_c [8.7627] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4077] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmY2(TmTe2)3] _chemical_formula_sum '[Sm2 Y4 Tm6 Te12]' _cell_volume [697.4264] _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 0.5000 0.0000 1 Y Y1 4 0.1640 0.0000 0.3274 1 Tm Tm2 4 0.1639 0.0000 0.8312 1 Tm Tm3 2 0.0000 0.5000 0.5000 1 Te Te4 4 0.0011 0.0000 0.7418 1 Te Te5 4 0.1665 0.5000 0.5848 1 Te Te6 4 0.1709 0.5000 0.0792 1 ]
agm003068678
CoH3Sc
data_[Sc16Co16H48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6560] _cell_length_b [8.6560] _cell_length_c [8.6560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ScCoH3] _chemical_formula_sum '[Sc16 Co16 H48]' _cell_volume [648.5552] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 16 0.1250 0.1250 0.6250 1 Co Co1 16 0.1250 0.1250 0.1250 1 H H2 48 0.0000 0.0000 0.2034 1 ]
agm005996967
Nd10TmY4
data_[Nd20Y8Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.9861] _cell_length_b [9.9861] _cell_length_c [10.3470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Nd10Y4Tm] _chemical_formula_sum '[Nd20 Y8 Tm2]' _cell_volume [1031.8289] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 16 0.1132 0.7899 0.3383 1 Nd Nd1 4 0.0000 0.5000 0.2500 1 Y Y2 8 0.0592 0.6736 0.0000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 ]
agm006121587
HfN6Y5
data_[Y10Hf2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9333] _cell_length_b [10.2710] _cell_length_c [5.9300] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4916] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y5HfN6] _chemical_formula_sum '[Y10 Hf2 N12]' _cell_volume [340.6634] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.1661 0.5000 1 Y Y1 4 0.0000 0.3334 0.0000 1 Y Y2 2 0.0000 0.5000 0.5000 1 Hf Hf3 2 0.0000 0.0000 0.0000 1 N N4 8 0.2380 0.1582 0.2396 1 N N5 4 0.2363 0.0000 0.7599 1 ]
agm003832422
KOsSb2
data_[K4Sb8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1849] _cell_length_b [7.1849] _cell_length_c [7.1849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KSb2Os] _chemical_formula_sum '[K4 Sb8 Os4]' _cell_volume [370.8994] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
agm005576601
Cd2Pt3Y3
data_[Y6Cd4Pt6] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.5094] _cell_length_b [8.5094] _cell_length_c [5.7716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Y3Cd2Pt3] _chemical_formula_sum '[Y6 Cd4 Pt6]' _cell_volume [361.9316] _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 0.2796 0.7500 1 Cd Cd1 4 0.3333 0.6667 0.0000 1 Pt Pt2 6 0.0000 0.3760 0.2500 1 ]
agm005130062
Co5GaGe2Mg2
data_[Mg4Ga2Co10Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.0394] _cell_length_b [9.0394] _cell_length_c [3.2903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2GaCo5Ge2] _chemical_formula_sum '[Mg4 Ga2 Co10 Ge4]' _cell_volume [268.8545] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.1705 0.3295 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Co Co2 8 0.0660 0.8023 0.5000 1 Co Co3 2 0.0000 0.5000 0.5000 1 Ge Ge4 4 0.1289 0.6289 0.0000 1 ]
agm004860467
PrS4Sc2Th
data_[Pr1Th1Sc2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6429] _cell_length_b [3.8161] _cell_length_c [6.9012] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5994] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrTh(ScS2)2] _chemical_formula_sum '[Pr1 Th1 Sc2 S4]' _cell_volume [165.8103] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.0000 1 Th Th1 1 0.0000 0.0000 0.0000 1 Sc Sc2 1 0.0000 0.5000 0.5000 1 Sc Sc3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2364 0.0000 0.7168 1 S S5 2 0.2588 0.5000 0.2823 1 ]
agm004579123
Ag2BaN2O6
data_[Ba1Ag2N2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.1036] _cell_length_b [5.1036] _cell_length_c [9.0078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaAg2(NO3)2] _chemical_formula_sum '[Ba1 Ag2 N2 O6]' _cell_volume [203.1933] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.3333 0.6667 0.4681 1 N N2 2 0.3333 0.6667 0.8419 1 O O3 6 0.0462 0.5231 0.8416 1 ]
agm004279410
Cu2InSi
data_[In2Cu4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9115] _cell_length_b [3.9115] _cell_length_c [8.1365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [InCu2Si] _chemical_formula_sum '[In2 Cu4 Si2]' _cell_volume [124.4837] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.2500 1 Cu Cu3 2 0.0000 0.5000 0.7500 1 ]
agm002737496
Pd2SiSr
data_[Sr4Si4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7360] _cell_length_b [6.7360] _cell_length_c [6.7360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrSiPd2] _chemical_formula_sum '[Sr4 Si4 Pd8]' _cell_volume [305.6322] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
agm001025487
BePSn
data_[Be4Sn4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6095] _cell_length_b [6.2755] _cell_length_c [10.1536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BeSnP] _chemical_formula_sum '[Be4 Sn4 P4]' _cell_volume [229.9947] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.2444 0.7500 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.4254 0.2500 1 ]
agm006025101
Dy8Rh2Tc
data_[Dy16Tc2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2382] _cell_length_b [12.7447] _cell_length_c [5.8334] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6475] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Dy8TcRh2] _chemical_formula_sum '[Dy16 Tc2 Rh4]' _cell_volume [576.8143] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0037 0.2128 0.0096 1 Dy Dy1 4 0.2033 0.1261 0.6115 1 Dy Dy2 4 0.2921 0.3746 0.4187 1 Dy Dy3 2 0.1367 0.5000 0.8237 1 Dy Dy4 2 0.3538 0.0000 0.1886 1 Tc Tc5 2 0.4939 0.5000 0.9049 1 Rh Rh6 4 0.4918 0.1919 0.5017 1 ]
agm005617245
Cd3Li2Sr4
data_[Sr8Li4Cd6] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4098] _cell_length_b [4.3046] _cell_length_c [8.0949] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9881] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr4Li2Cd3] _chemical_formula_sum '[Sr8 Li4 Cd6]' _cell_volume [606.5929] _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 0.0697 0.5000 0.8715 1 Sr Sr1 4 0.2380 0.0000 0.7193 1 Li Li2 4 0.0946 0.5000 0.4542 1 Cd Cd3 4 0.1017 0.0000 0.2288 1 Cd Cd4 2 0.0000 0.0000 0.5000 1 ]
agm005747085
Li2PaPt6
data_[Li4Pa2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2757] _cell_length_b [9.8263] _cell_length_c [6.8596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Li2PaPt6] _chemical_formula_sum '[Li4 Pa2 Pt12]' _cell_volume [288.2012] _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 4 0.0000 0.1115 0.4165 1 Pa Pa1 2 0.5000 0.0000 0.1023 1 Pt Pt2 4 0.0000 0.1874 0.0789 1 Pt Pt3 4 0.5000 0.2168 0.7976 1 Pt Pt4 2 0.0000 0.0000 0.7918 1 Pt Pt5 2 0.5000 0.0000 0.5199 1 ]
agm001247318
PuRh2Ru
data_[Pu1Ru1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9726] _cell_length_b [3.9726] _cell_length_c [4.1367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuRuRh2] _chemical_formula_sum '[Pu1 Ru1 Rh2]' _cell_volume [65.2844] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.5000 0.5000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
oqmd-1994165
FePr3
data_[Pr3Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9300] _cell_length_b [4.9300] _cell_length_c [4.9300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pr3Fe] _chemical_formula_sum '[Pr3 Fe1]' _cell_volume [119.8200] _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 3 0.0000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 ]
agm001183670
DyPdRh4
data_[Dy4Pd4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3833] _cell_length_b [7.3833] _cell_length_c [7.3833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyPdRh4] _chemical_formula_sum '[Dy4 Pd4 Rh16]' _cell_volume [402.4821] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.7500 1 Rh Rh2 16 0.1246 0.1246 0.3754 1 ]
agm001974005
Bi2ErHf
data_[Er3Hf3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4546] _cell_length_b [3.4546] _cell_length_c [33.6480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErHfBi2] _chemical_formula_sum '[Er3 Hf3 Bi6]' _cell_volume [347.7719] _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 [ Er Er0 3 0.0000 0.0000 0.0000 1 Hf Hf1 3 -0.0000 -0.0000 0.5000 1 Bi Bi2 6 0.0000 0.0000 0.0950 1 ]
agm006061505
AlNb3Tc4
data_[Nb3Al1Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4728] _cell_length_b [4.4728] _cell_length_c [6.3234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb3AlTc4] _chemical_formula_sum '[Nb3 Al1 Tc4]' _cell_volume [126.5063] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.0000 1 Nb Nb2 1 0.5000 0.5000 0.5000 1 Al Al3 1 0.0000 0.0000 0.5000 1 Tc Tc4 4 0.0000 0.5000 0.2496 1 ]
agm004681753
K3Sm3Te8Ti
data_[K9Sm9Ti3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8464] _cell_length_b [8.8464] _cell_length_c [25.4094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3Sm3TiTe8] _chemical_formula_sum '[K9 Sm9 Ti3 Te24]' _cell_volume [1722.1167] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.0000 1 Sm Sm1 9 0.0000 0.5000 0.5000 1 Ti Ti2 3 0.0000 0.0000 0.5000 1 Te Te3 18 0.0285 0.5142 0.2323 1 Te Te4 6 0.0000 0.0000 0.2382 1 ]
agm003879205
PbTeW2
data_[Te3Pb3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1768] _cell_length_b [3.1768] _cell_length_c [27.2758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TePbW2] _chemical_formula_sum '[Te3 Pb3 W6]' _cell_volume [238.3844] _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 [ Te Te0 3 -0.0000 -0.0000 0.5000 1 Pb Pb1 3 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.2437 1 ]
agm004686859
Nd3Pm3Te8Y
data_[Pm9Nd9Y3Te24] 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 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9293] _cell_length_b [8.9293] _cell_length_c [21.8434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm3Nd3YTe8] _chemical_formula_sum '[Pm9 Nd9 Y3 Te24]' _cell_volume [1508.2826] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 9 0.0000 0.5000 0.5000 1 Nd Nd1 9 0.0000 0.5000 0.0000 1 Y Y2 3 -0.0000 -0.0000 0.0000 1 Te Te3 18 0.0006 0.5003 0.7507 1 Te Te4 6 0.0000 0.0000 0.2492 1 ]
agm005657019
Rb3Se4V2
data_[Rb12V8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.8646] _cell_length_b [11.1020] _cell_length_c [7.2076] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2339] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb3(VSe2)2] _chemical_formula_sum '[Rb12 V8 Se16]' _cell_volume [1184.4825] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1211 0.1373 0.5445 1 Rb Rb1 4 0.0000 0.4066 0.2500 1 V V2 8 0.2122 0.3760 0.9358 1 Se Se3 8 0.1275 0.1932 0.0250 1 Se Se4 8 0.1788 0.4422 0.6119 1 ]
agm004282311
HgPb2W
data_[Hg4Pb8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3438] _cell_length_b [7.3438] _cell_length_c [7.3438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HgPb2W] _chemical_formula_sum '[Hg4 Pb8 W4]' _cell_volume [396.0669] _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 [ Hg Hg0 4 0.0000 0.0000 0.5000 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 W W3 4 0.2500 0.2500 0.7500 1 ]
agm001459604
Hf2WYZr
data_[Y1Hf2Zr1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0661] _cell_length_b [5.0661] _cell_length_c [5.3049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YHf2ZrW] _chemical_formula_sum '[Y1 Hf2 Zr1 W1]' _cell_volume [136.1513] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 Zr Zr2 1 0.5000 0.5000 0.5000 1 W W3 1 0.0000 0.0000 0.0000 1 ]
agm004947474
H2O6PuTi
data_[Pu1Ti1H2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0490] _cell_length_b [5.2517] _cell_length_c [5.5649] _cell_angle_alpha [62.2457] _cell_angle_beta [89.9422] _cell_angle_gamma [64.0307] _symmetry_Int_Tables_number [2] _chemical_formula_structural [PuTi(HO3)2] _chemical_formula_sum '[Pu1 Ti1 H2 O6]' _cell_volume [113.5175] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.0000 0.5000 1 H H2 2 0.3986 0.5158 0.7180 1 O O3 2 0.1520 0.1118 0.2554 1 O O4 2 0.2408 0.1249 0.7469 1 O O5 2 0.4167 0.4677 0.2675 1 ]
agm002225303
CrNaS2
data_[Na2Cr2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3166] _cell_length_b [3.3166] _cell_length_c [13.8653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaCrS2] _chemical_formula_sum '[Na2 Cr2 S4]' _cell_volume [132.0826] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.0000 0.2500 1 S S2 4 0.3333 0.6667 0.3503 1 ]
agm004473234
CdCl6Cs2Sb
data_[Cs8Cd4Sb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9920] _cell_length_b [10.9920] _cell_length_c [10.9920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2CdSbCl6] _chemical_formula_sum '[Cs8 Cd4 Sb4 Cl24]' _cell_volume [1328.0918] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 Cl Cl3 24 0.0000 0.0000 0.2490 1 ]
agm004505978
AcCl3I3Tl2
data_[Ac1Tl2I3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.9707] _cell_length_b [8.9707] _cell_length_c [4.3414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [AcTl2(ICl)3] _chemical_formula_sum '[Ac1 Tl2 I3 Cl3]' _cell_volume [302.5588] _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 [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.3333 0.6667 0.5000 1 I I2 3 0.0000 0.4112 0.0000 1 Cl Cl3 3 0.0000 0.7732 0.5000 1 ]
agm003347978
Ac3Pm2Sn6
data_[Ac6Pm4Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9893] _cell_length_b [5.9893] _cell_length_c [23.4499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac3(PmSn3)2] _chemical_formula_sum '[Ac6 Pm4 Sn12]' _cell_volume [841.1871] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.1594 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Pm Pm2 4 0.0000 0.0000 0.4274 1 Sn Sn3 8 0.0000 0.5000 0.0742 1 Sn Sn4 4 0.0000 0.0000 0.3004 1 ]
agm003926106
Cr2SeTa
data_[Ta2Cr4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1412] _cell_length_b [4.1815] _cell_length_c [8.7308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TaCr2Se] _chemical_formula_sum '[Ta2 Cr4 Se2]' _cell_volume [114.6772] _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 0.0000 0.5000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.2483 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
agm005694771
Ga2YZn
data_[Y8Zn8Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.8897] _cell_length_b [4.1652] _cell_length_c [10.8727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YZnGa2] _chemical_formula_sum '[Y8 Zn8 Ga16]' _cell_volume [629.0162] _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 [ Y Y0 4 0.0461 0.2500 0.7492 1 Y Y1 4 0.2026 0.7500 0.0391 1 Zn Zn2 4 0.0537 0.2500 0.4541 1 Zn Zn3 4 0.2103 0.7500 0.3357 1 Ga Ga4 4 0.0369 0.2500 0.0342 1 Ga Ga5 4 0.1175 0.2500 0.2363 1 Ga Ga6 4 0.1326 0.7500 0.5485 1 Ga Ga7 4 0.2010 0.7500 0.7578 1 ]
agm004330565
AgIrP2
data_[Ag1P2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2456] _cell_length_b [3.2456] _cell_length_c [5.9785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgP2Ir] _chemical_formula_sum '[Ag1 P2 Ir1]' _cell_volume [62.9751] _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 [ Ag Ag0 1 0.5000 0.5000 0.0000 1 P P1 2 0.0000 0.0000 0.3005 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
agm001555940
BiPbRu2Si
data_[Si1Bi1Ru2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0236] _cell_length_b [5.0236] _cell_length_c [5.8542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiBiRu2Pb] _chemical_formula_sum '[Si1 Bi1 Ru2 Pb1]' _cell_volume [147.7383] _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 [ Si Si0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
agm2000038577
ClTl
data_[Tl8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [6.1959] _cell_length_b [14.1320] _cell_length_c [20.6498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TlCl] _chemical_formula_sum '[Tl8 Cl8]' _cell_volume [1808.0886] _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 [ Tl Tl0 4 0.0000 0.3638 0.3955 1 Tl Tl1 2 0.0000 0.0000 0.5222 1 Tl Tl2 2 0.0000 0.5000 0.6691 1 Cl Cl3 4 0.0000 0.1620 0.4131 1 Cl Cl4 2 0.0000 0.0000 0.6682 1 Cl Cl5 2 0.0000 0.5000 0.5233 1 ]
agm005721503
Ir3Sc2Tm
data_[Tm4Sc8Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6352] _cell_length_b [13.8982] _cell_length_c [6.5833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TmSc2Ir3] _chemical_formula_sum '[Tm4 Sc8 Ir12]' _cell_volume [424.1042] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.3343 0.0000 1 Sc Sc1 4 0.0000 0.3335 0.5000 1 Sc Sc2 2 0.0000 0.0000 0.0000 1 Sc Sc3 2 0.0000 0.0000 0.5000 1 Ir Ir4 8 0.0000 0.1643 0.2602 1 Ir Ir5 4 0.0000 0.5000 0.2572 1 ]
agm002535290
MnNSn3
data_[Mn1Sn3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0199] _cell_length_b [5.0199] _cell_length_c [5.0199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnSn3N] _chemical_formula_sum '[Mn1 Sn3 N1]' _cell_volume [126.4959] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Sn Sn1 3 0.0000 0.0000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
agm005743755
CeI4Sc
data_[Ce1Sc1I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3599] _cell_length_b [4.1580] _cell_length_c [7.8865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9417] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeScI4] _chemical_formula_sum '[Ce1 Sc1 I4]' _cell_volume [241.3158] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 I I2 2 0.1456 0.5000 0.7661 1 I I3 2 0.3142 0.0000 0.2512 1 ]
agm004200372
AgBa2Fe
data_[Ba8Fe4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7770] _cell_length_b [7.7770] _cell_length_c [7.7770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba2FeAg] _chemical_formula_sum '[Ba8 Fe4 Ag4]' _cell_volume [470.3593] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ba Ba1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.0000 0.0000 0.5000 1 ]
agm004694053
Pm3Rb3S8V
data_[Rb9Pm9V3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pm 1.1300 1.8500 1.1100 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0459] _cell_length_b [8.0459] _cell_length_c [23.5377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Pm3VS8] _chemical_formula_sum '[Rb9 Pm9 V3 S24]' _cell_volume [1319.5955] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.0000 1 Pm Pm1 9 0.0000 0.5000 0.5000 1 V V2 3 0.0000 0.0000 0.5000 1 S S3 18 0.0382 0.5191 0.2261 1 S S4 6 0.0000 0.0000 0.2330 1 ]
oqmd-3913762
BeNOTm
data_[Tm4Be4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.4062] _cell_length_b [6.2083] _cell_length_c [4.8546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [TmBeNO] _chemical_formula_sum '[Tm4 Be4 N4 O4]' _cell_volume [162.9365] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0588 0.7827 0.9941 1 Be Be1 4 0.0831 0.3941 0.0114 1 N N2 4 0.1544 0.4775 0.6912 1 O O3 4 0.0320 0.8639 0.5057 1 ]
oqmd-3251227
AcCsTb
data_[Cs4Ac4Tb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8736] _cell_length_b [8.8736] _cell_length_c [8.8736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsAcTb] _chemical_formula_sum '[Cs4 Ac4 Tb4]' _cell_volume [698.7151] _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 0.2500 0.2500 0.7500 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 Tb Tb2 4 0.2500 0.2500 0.2500 1 ]
agm003601743
AcHoRh
data_[Ac2Ho2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ho 1.2300 1.7500 1.0410 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8230] _cell_length_b [4.9165] _cell_length_c [7.2549] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8470] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcHoRh] _chemical_formula_sum '[Ac2 Ho2 Rh2]' _cell_volume [170.8012] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2343 0.2500 0.8848 1 Ho Ho1 2 0.2643 0.7500 0.5063 1 Rh Rh2 2 0.1795 0.2500 0.2849 1 ]
agm003515191
Cd2DyHo8
data_[Dy2Ho16Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7316] _cell_length_b [15.0120] _cell_length_c [5.5333] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy(Ho4Cd)2] _chemical_formula_sum '[Dy2 Ho16 Cd4]' _cell_volume [670.6234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.5000 1 Ho Ho1 8 0.2071 0.1128 0.1145 1 Ho Ho2 4 0.0000 0.2196 0.5000 1 Ho Ho3 4 0.1007 0.5000 0.2984 1 Cd Cd4 4 0.0000 0.3062 0.0000 1 ]