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agm002553000
CdMoNi3
data_[Cd1Ni3Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5176] _cell_length_b [4.5176] _cell_length_c [4.5176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdNi3Mo] _chemical_formula_sum '[Cd1 Ni3 Mo1]' _cell_volume [92.1977] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Ni Ni1 3 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 ]
agm005137402
Rh5Sm2Sn2Zn
data_[Sm4Zn2Sn4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.2141] _cell_length_b [10.2141] _cell_length_c [3.6508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm2ZnSn2Rh5] _chemical_formula_sum '[Sm4 Zn2 Sn4 Rh10]' _cell_volume [380.8792] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1693 0.3307 0.0000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.1308 0.6308 0.0000 1 Rh Rh3 8 0.0556 0.8043 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
agm002816923
Bi2ClW
data_[Bi8W4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.7171] _cell_length_b [6.7171] _cell_length_c [12.9892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Bi2WCl] _chemical_formula_sum '[Bi8 W4 Cl4]' _cell_volume [586.0586] _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 [ Bi Bi0 8 0.1893 0.2500 0.1250 1 W W1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm006055258
La12MgY5
data_[La24Y10Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0525] _cell_length_b [10.9300] _cell_length_c [6.3882] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9211] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La12Y5Mg] _chemical_formula_sum '[La24 Y10 Mg2]' _cell_volume [1258.4155] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1668 0.1691 0.8377 1 La La1 8 0.1673 0.3315 0.3332 1 La La2 4 0.0000 0.1665 0.0000 1 La La3 4 0.0000 0.3281 0.5000 1 Y Y4 4 0.1654 0.0000 0.3384 1 Y Y5 4 0.1668 0.5000 0.8339 1 Y Y6 2 0.0000 0.5000 0.0000 1 Mg Mg7 2 0.0000 0.0000 0.5000 1 ]
agm005685928
AcBaSi
data_[Ba4Ac4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6379] _cell_length_b [24.5893] _cell_length_c [4.1167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaAcSi] _chemical_formula_sum '[Ba4 Ac4 Si4]' _cell_volume [469.4858] _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 0.3148 0.2500 1 Ac Ac1 4 0.0000 0.0683 0.2500 1 Si Si2 4 0.0000 0.4701 0.2500 1 ]
agm002387350
MgO4Zr
data_[Mg2Zr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0495] _cell_length_b [3.8159] _cell_length_c [5.6405] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0107] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgZrO4] _chemical_formula_sum '[Mg2 Zr2 O8]' _cell_volume [127.8075] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.0000 0.5000 0.5000 1 O O2 4 0.0932 0.5000 0.9210 1 O O3 4 0.1419 0.0000 0.3632 1 ]
agm004124547
LaMo2Se
data_[La3Mo6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3429] _cell_length_b [3.3429] _cell_length_c [25.2115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaMo2Se] _chemical_formula_sum '[La3 Mo6 Se3]' _cell_volume [243.9857] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 -0.0000 -0.0000 0.5000 1 Mo Mo1 6 0.0000 0.0000 0.2650 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]
agm002505404
KWY3
data_[K1Y3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6234] _cell_length_b [5.6234] _cell_length_c [5.6234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KY3W] _chemical_formula_sum '[K1 Y3 W1]' _cell_volume [177.8248] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Y Y1 3 0.0000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 ]
agm002756523
BeInTe2
data_[Be3In3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5274] _cell_length_b [3.5274] _cell_length_c [29.5292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeInTe2] _chemical_formula_sum '[Be3 In3 Te6]' _cell_volume [318.1854] _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 [ Be Be0 3 -0.0000 -0.0000 0.5000 1 In In1 3 0.0000 0.0000 0.0000 1 Te Te2 6 0.0000 0.0000 0.1127 1 ]
agm005665198
Ac2B7Rh12
data_[Ac2B7Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [8.4591] _cell_length_b [8.4591] _cell_length_c [4.9087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Ac2B7Rh12] _chemical_formula_sum '[Ac2 B7 Rh12]' _cell_volume [304.1864] _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 2 0.3333 0.6667 0.3254 1 B B1 6 0.1007 0.7061 0.9060 1 B B2 1 0.0000 0.0000 0.5000 1 Rh Rh3 6 0.0813 0.2314 0.2477 1 Rh Rh4 6 0.0966 0.4593 0.8010 1 ]
agm005091459
Cl6CoErTl
data_[Er1Tl1Co1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.6240] _cell_length_b [6.6240] _cell_length_c [7.1600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [ErTlCoCl6] _chemical_formula_sum '[Er1 Tl1 Co1 Cl6]' _cell_volume [272.0724] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.6667 0.3333 0.0000 1 Co Co2 1 0.3333 0.6667 0.5000 1 Cl Cl3 6 0.0526 0.3507 0.2943 1 ]
agm003337841
Fe2Ge4Ho3
data_[Ho6Fe4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5185] _cell_length_b [4.2139] _cell_length_c [7.9799] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3486] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho3(FeGe2)2] _chemical_formula_sum '[Ho6 Fe4 Ge8]' _cell_volume [335.7126] _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 0.1223 0.5000 0.6931 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.1847 0.5000 0.3645 1 Ge Ge3 4 0.1007 0.0000 0.4029 1 Ge Ge4 4 0.2117 0.5000 0.0832 1 ]
agm001380465
CaInLiMg
data_[Li4Ca4Mg4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2773] _cell_length_b [7.2773] _cell_length_c [7.2773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCaMgIn] _chemical_formula_sum '[Li4 Ca4 Mg4 In4]' _cell_volume [385.4066] _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 Ca Ca1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.2500 0.2500 0.2500 1 In In3 4 0.0000 0.0000 0.5000 1 ]
agm2000104599
CsFeTe2
data_[Cs2Fe2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [18.6371] _cell_length_b [3.7098] _cell_length_c [13.6978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CsFeTe2] _chemical_formula_sum '[Cs2 Fe2 Te4]' _cell_volume [947.0732] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.5000 0.0000 0.5967 1 Fe Fe1 2 0.5000 0.0000 0.3460 1 Te Te2 4 0.4024 0.0000 0.8545 1 ]
oqmd-9143236
B2Ho2O6Zn
data_[Ho4Zn2B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5443] _cell_length_b [4.9588] _cell_length_c [5.8469] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9977] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2Zn(BO3)2] _chemical_formula_sum '[Ho4 Zn2 B4 O12]' _cell_volume [218.7368] _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 0.2059 0.5000 0.6957 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 B B2 4 0.0338 0.0000 0.8153 1 O O3 8 0.0589 0.2460 0.3194 1 O O4 4 0.2194 0.0000 0.8754 1 ]
agm006011953
Ac8LiPt2
data_[Li2Ac16Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3313] _cell_length_b [14.7721] _cell_length_c [6.3067] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9017] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li(Ac4Pt)2] _chemical_formula_sum '[Li2 Ac16 Pt4]' _cell_volume [843.8820] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ac Ac1 8 0.2142 0.1283 0.5845 1 Ac Ac2 4 0.0000 0.2462 0.0000 1 Ac Ac3 4 0.1044 0.5000 0.7988 1 Pt Pt4 4 0.0000 0.2945 0.5000 1 ]
agm001642085
AlFeHPd2
data_[Al1Fe1H1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9301] _cell_length_b [3.9301] _cell_length_c [3.8148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlFeHPd2] _chemical_formula_sum '[Al1 Fe1 H1 Pd2]' _cell_volume [58.9217] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
oqmd-3753909
FeTiZn
data_[Ti4Zn4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7668] _cell_length_b [5.7668] _cell_length_c [5.7668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiZnFe] _chemical_formula_sum '[Ti4 Zn4 Fe4]' _cell_volume [191.7812] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
oqmd-5798329
CZn14
data_[Zn42C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0599] _cell_length_b [8.0599] _cell_length_c [12.7596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zn14C] _chemical_formula_sum '[Zn42 C3]' _cell_volume [717.8350] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 18 0.0000 0.3194 0.0000 1 Zn Zn1 18 0.0838 0.5419 0.8366 1 Zn Zn2 6 0.0000 0.0000 0.3420 1 C C3 3 -0.0000 -0.0000 0.5000 1 ]
agm003529381
Au2CuMg8
data_[Mg16Cu2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3748] _cell_length_b [4.6280] _cell_length_c [6.6496] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5313] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg8CuAu2] _chemical_formula_sum '[Mg16 Cu2 Au4]' _cell_volume [433.7995] _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 0.0211 0.0000 0.7802 1 Mg Mg1 4 0.1011 0.5000 0.4346 1 Mg Mg2 4 0.1637 0.5000 0.9323 1 Mg Mg3 4 0.1901 0.0000 0.2695 1 Cu Cu4 2 0.0000 0.5000 0.0000 1 Au Au5 4 0.1790 0.0000 0.6756 1 ]
agm001255590
H12Ho5Pm3
data_[Pm24Ho40H96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [13.1899] _cell_length_b [13.1899] _cell_length_c [13.1899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Pm3Ho5H12] _chemical_formula_sum '[Pm24 Ho40 H96]' _cell_volume [2294.6792] _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 [ Pm Pm0 24 0.0000 0.2500 0.1250 1 Ho Ho1 24 0.0000 0.2500 0.3750 1 Ho Ho2 16 0.0000 0.0000 0.0000 1 H H3 96 0.0068 0.0669 0.6534 1 ]
agm004068039
Be2InTc
data_[Be4In2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5349] _cell_length_b [4.0197] _cell_length_c [7.5784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Be2InTc] _chemical_formula_sum '[Be4 In2 Tc2]' _cell_volume [107.6802] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.2593 1 In In1 2 0.0000 0.5000 0.5000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 ]
agm003617353
CdIn2K
data_[K4Cd4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0766] _cell_length_b [11.8633] _cell_length_c [7.8976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KCdIn2] _chemical_formula_sum '[K4 Cd4 In8]' _cell_volume [475.6396] _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 0.0760 0.7500 1 Cd Cd1 4 0.0000 0.2138 0.2500 1 In In2 8 0.0000 0.3685 0.5554 1 ]
mp-769153
F3Li2O4SSb
data_[Li8Sb4S4O16F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.1341] _cell_length_b [8.7397] _cell_length_c [13.0181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Li2SbSO4F3] _chemical_formula_sum '[Li8 Sb4 S4 O16 F12]' _cell_volume [584.1255] _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 0.0041 0.2894 0.4461 1 Li Li1 4 0.0414 0.9926 0.7789 1 Sb Sb2 4 0.0568 0.9422 0.5261 1 S S3 4 0.0272 0.7037 0.3222 1 O O4 4 0.0235 0.1188 0.0760 1 O O5 4 0.1557 0.8529 0.3536 1 O O6 4 0.2071 0.6134 0.2594 1 O O7 4 0.2250 0.2303 0.2291 1 F F8 4 0.1101 0.0868 0.6464 1 F F9 4 0.2080 0.6114 0.0195 1 F F10 4 0.2247 0.8981 0.9551 1 ]
oqmd-9936852
CoPb2Ti6
data_[Ti6Co1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5930] _cell_length_b [7.5930] _cell_length_c [3.2660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ti6CoPb2] _chemical_formula_sum '[Ti6 Co1 Pb2]' _cell_volume [163.0719] _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 3 0.0000 0.3679 0.0000 1 Ti Ti1 3 0.0000 0.7660 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Pb Pb3 2 0.3333 0.6667 0.5000 1 ]
oqmd-3671905
HfPbTa
data_[Hf4Ta4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7954] _cell_length_b [6.7954] _cell_length_c [6.7954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfTaPb] _chemical_formula_sum '[Hf4 Ta4 Pb4]' _cell_volume [313.7874] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
agm003332030
Li3Pd2Sn3
data_[Li6Sn6Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3637] _cell_length_b [4.3770] _cell_length_c [15.5329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li3Sn3Pd2] _chemical_formula_sum '[Li6 Sn6 Pd4]' _cell_volume [296.6745] _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 0.5000 0.1377 1 Li Li1 2 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.5000 0.3570 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 Pd Pd4 4 0.0000 0.0000 0.2568 1 ]
agm005679519
ErIrLi
data_[Li1Er1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1871] _cell_length_b [4.4336] _cell_length_c [4.5562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiErIr] _chemical_formula_sum '[Li1 Er1 Ir1]' _cell_volume [64.3811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.0000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.0000 0.0000 1 ]
agm005896411
Np2PuS5
data_[Pu2Np4S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.3642] _cell_length_b [11.7116] _cell_length_c [3.9614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [PuNp2S5] _chemical_formula_sum '[Pu2 Np4 S10]' _cell_volume [341.6597] _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 0.0000 1 Np Np1 4 0.0308 0.3242 0.5000 1 S S2 4 0.1720 0.1039 0.5000 1 S S3 4 0.1775 0.7965 0.0000 1 S S4 2 0.0000 0.5000 0.0000 1 ]
agm002672621
Ag2FFe
data_[Fe4Ag8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3202] _cell_length_b [6.3202] _cell_length_c [6.3202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [FeAg2F] _chemical_formula_sum '[Fe4 Ag8 F4]' _cell_volume [252.4659] _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 [ Fe Fe0 4 0.0000 0.0000 0.5000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm002641735
B2KY
data_[K4Y4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6802] _cell_length_b [6.6802] _cell_length_c [6.6802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KYB2] _chemical_formula_sum '[K4 Y4 B8]' _cell_volume [298.1038] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 B B2 8 0.2500 0.2500 0.2500 1 ]
agm003786029
CdCr2Mg
data_[Mg1Cr2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0929] _cell_length_b [3.0929] _cell_length_c [7.0001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgCr2Cd] _chemical_formula_sum '[Mg1 Cr2 Cd1]' _cell_volume [66.9646] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5279 1 Cr Cr1 1 0.0000 0.0000 0.9458 1 Cr Cr2 1 0.5000 0.5000 0.8013 1 Cd Cd3 1 0.5000 0.5000 0.2250 1 ]
agm004193285
BrHgIr2
data_[Hg3Ir6Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9864] _cell_length_b [2.9864] _cell_length_c [30.7497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HgIr2Br] _chemical_formula_sum '[Hg3 Ir6 Br3]' _cell_volume [237.4980] _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 [ Hg Hg0 3 0.0000 0.0000 0.7334 1 Ir Ir1 3 0.0000 0.0000 0.2565 1 Ir Ir2 3 0.0000 0.0000 0.9883 1 Br Br3 3 0.0000 0.0000 0.5219 1 ]
agm004218041
AuCaMg2
data_[Ca2Mg4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4478] _cell_length_b [5.2302] _cell_length_c [10.6975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaMg2Au] _chemical_formula_sum '[Ca2 Mg4 Au2]' _cell_volume [192.9054] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.2075 1 Au Au2 2 0.0000 0.5000 0.5000 1 ]
agm003550072
Ce3InPt4
data_[Ce6In2Pt8] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8624] _cell_length_b [6.6651] _cell_length_c [14.9105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce3InPt4] _chemical_formula_sum '[Ce6 In2 Pt8]' _cell_volume [383.8426] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.1916 1 Ce Ce1 2 0.0000 0.5000 0.0000 1 In In2 2 0.0000 0.5000 0.5000 1 Pt Pt3 8 0.0000 0.2035 0.3708 1 ]
agm005972400
In4La3Th
data_[La3Th1In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5920] _cell_length_b [3.5920] _cell_length_c [18.5020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La3ThIn4] _chemical_formula_sum '[La3 Th1 In4]' _cell_volume [238.7159] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.5000 0.5000 0.2477 1 La La1 1 0.5000 0.5000 0.5000 1 Th Th2 1 0.5000 0.5000 0.0000 1 In In3 2 0.0000 0.0000 0.1223 1 In In4 2 0.0000 0.0000 0.3739 1 ]
oqmd-2065448
CsO3Th
data_[Cs4Th4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9987] _cell_length_b [13.4092] _cell_length_c [5.7296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsThO3] _chemical_formula_sum '[Cs4 Th4 O12]' _cell_volume [460.8728] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.0220 0.2500 0.4385 1 O O2 8 0.2353 0.6453 0.7359 1 O O3 4 0.2006 0.7500 0.2266 1 ]
agm003671587
KPa4Te8
data_[K4Pa16Te32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.0018] _cell_length_b [13.0018] _cell_length_c [13.0018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K(PaTe2)4] _chemical_formula_sum '[K4 Pa16 Te32]' _cell_volume [2197.9050] _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 0.2500 0.2500 0.7500 1 Pa Pa1 16 0.1291 0.1291 0.3709 1 Te Te2 16 0.1082 0.1082 0.6082 1 Te Te3 16 0.1325 0.1325 0.1325 1 ]
oqmd-8701456
BBiSc2
data_[Sc4Bi2B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5306] _cell_length_b [3.5306] _cell_length_c [15.2429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sc2BiB] _chemical_formula_sum '[Sc4 Bi2 B2]' _cell_volume [164.5450] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.3333 0.6667 0.0841 1 Bi Bi1 2 0.3333 0.6667 0.7500 1 B B2 2 0.0000 0.0000 0.0000 1 ]
oqmd-9368247
As2SmTbTe2
data_[Tb1Sm1Te2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1111] _cell_length_b [4.1111] _cell_length_c [9.1712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TbSm(TeAs)2] _chemical_formula_sum '[Tb1 Sm1 Te2 As2]' _cell_volume [155.0040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.2541 1 Sm Sm1 1 0.0000 0.0000 0.7463 1 Te Te2 1 0.0000 0.0000 0.3721 1 Te Te3 1 0.5000 0.5000 0.6220 1 As As4 2 0.0000 0.5000 0.0027 1 ]
agm005622723
Hg2Tb3Tm
data_[Tb6Tm2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.1384] _cell_length_b [9.2515] _cell_length_c [7.0004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Tb3TmHg2] _chemical_formula_sum '[Tb6 Tm2 Hg4]' _cell_volume [332.7867] _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 0.0529 0.4855 1 Tb Tb1 2 0.0000 0.3282 0.8258 1 Tb Tb2 2 0.5000 0.1763 0.1732 1 Tm Tm3 2 0.5000 0.4469 0.5152 1 Hg Hg4 2 0.0000 0.3494 0.2661 1 Hg Hg5 2 0.5000 0.1512 0.7342 1 ]
agm002934820
BiMn2Na2
data_[Na4Mn4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.1953] _cell_length_b [3.1953] _cell_length_c [21.2316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2Mn2Bi] _chemical_formula_sum '[Na4 Mn4 Bi2]' _cell_volume [216.7747] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.3775 1 Mn Mn1 4 0.0000 0.5000 0.2500 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 ]
agm003946725
MnPtRu2
data_[Mn1Ru2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7139] _cell_length_b [4.0693] _cell_length_c [5.2190] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8583] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MnRu2Pt] _chemical_formula_sum '[Mn1 Ru2 Pt1]' _cell_volume [56.7867] _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 Ru Ru1 2 0.1186 0.0000 0.7628 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
agm002051520
CaHfOs2
data_[Ca2Hf2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.4080] _cell_length_b [5.0756] _cell_length_c [5.7662] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0680] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CaHfOs2] _chemical_formula_sum '[Ca2 Hf2 Os4]' _cell_volume [154.1789] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.6755 0.0000 0.0791 1 Ca Ca1 1 0.7569 0.5000 0.3644 1 Hf Hf2 1 0.0575 0.0000 0.7184 1 Hf Hf3 1 0.3796 0.5000 0.7132 1 Os Os4 2 0.2139 0.2428 0.2210 1 Os Os5 1 0.5310 0.0000 0.5814 1 Os Os6 1 0.9237 0.5000 0.8710 1 ]
agm003766138
S6UV
data_[U1V1S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9554] _cell_length_b [5.9578] _cell_length_c [6.2213] _cell_angle_alpha [72.8043] _cell_angle_beta [66.2008] _cell_angle_gamma [65.2630] _symmetry_Int_Tables_number [2] _chemical_formula_structural [UVS6] _chemical_formula_sum '[U1 V1 S6]' _cell_volume [181.2882] _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 [ U U0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 S S2 2 0.1448 0.3477 0.9230 1 S S3 2 0.1653 0.8144 0.3246 1 S S4 2 0.4097 0.8115 0.7496 1 ]
agm001333295
AgHgInSn
data_[In4Ag4Sn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3027] _cell_length_b [7.3027] _cell_length_c [7.3027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InAgSnHg] _chemical_formula_sum '[In4 Ag4 Sn4 Hg4]' _cell_volume [389.4560] _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 0.2500 0.2500 0.7500 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
agm002069815
BrCsH2La
data_[Cs3La3H6Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2070] _cell_length_b [4.2070] _cell_length_c [25.7731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CsLaH2Br] _chemical_formula_sum '[Cs3 La3 H6 Br3]' _cell_volume [395.0344] _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 [ Cs Cs0 3 0.0000 0.0000 0.6458 1 La La1 3 0.0000 0.0000 0.1231 1 H H2 3 0.0000 0.0000 0.0352 1 H H3 3 0.0000 0.0000 0.4404 1 Br Br4 3 0.0000 0.0000 0.8697 1 ]
agm001396679
AcPbPdTm
data_[Ac4Tm4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6807] _cell_length_b [7.6807] _cell_length_c [7.6807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcTmPdPb] _chemical_formula_sum '[Ac4 Tm4 Pd4 Pb4]' _cell_volume [453.1005] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
agm004369624
BaCaIn2
data_[Ba1Ca1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9428] _cell_length_b [3.9428] _cell_length_c [9.3104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaCaIn2] _chemical_formula_sum '[Ba1 Ca1 In2]' _cell_volume [144.7400] _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 0.4579 1 Ca Ca1 1 0.5000 0.5000 0.8159 1 In In2 1 0.0000 0.0000 0.0262 1 In In3 1 0.5000 0.5000 0.2000 1 ]
oqmd-6404088
Cl6Cs2RbSb
data_[Cs8Rb4Sb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 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 [11.4664] _cell_length_b [11.4664] _cell_length_c [11.4664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2RbSbCl6] _chemical_formula_sum '[Cs8 Rb4 Sb4 Cl24]' _cell_volume [1507.5654] _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 Rb Rb1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2682 1 ]
agm005688478
N4Pm2Y3
data_[Pm4Y6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7597] _cell_length_b [3.5220] _cell_length_c [8.7494] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Y3N4] _chemical_formula_sum '[Pm4 Y6 N8]' _cell_volume [316.5169] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1043 0.5000 0.3868 1 Y Y1 4 0.2076 0.0000 0.8153 1 Y Y2 2 0.0000 0.0000 0.0000 1 N N3 4 0.1043 0.5000 0.9060 1 N N4 4 0.1985 0.0000 0.2949 1 ]
agm002661521
ClIn2Sc
data_[Sc4In8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4406] _cell_length_b [7.4406] _cell_length_c [7.4406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScIn2Cl] _chemical_formula_sum '[Sc4 In8 Cl4]' _cell_volume [411.9232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 In In1 8 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
agm005555970
Cd3Li2Rh2
data_[Li4Cd6Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6233] _cell_length_b [4.5308] _cell_length_c [5.3478] _cell_angle_alpha [90.0000] _cell_angle_beta [95.0014] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Cd3Rh2] _chemical_formula_sum '[Li4 Cd6 Rh4]' _cell_volume [232.2853] _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 0.0605 0.5000 0.2833 1 Cd Cd1 4 0.1601 0.0000 0.5705 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2105 0.5000 0.8872 1 ]
agm004768209
BeBiO4Rb2
data_[Rb16Be8Bi8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.2608] _cell_length_b [12.2639] _cell_length_c [22.5419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Rb2BeBiO4] _chemical_formula_sum '[Rb16 Be8 Bi8 O32]' _cell_volume [1454.3458] _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 [ Rb Rb0 16 0.0000 0.0000 0.1801 1 Be Be1 8 0.0000 0.0000 0.5000 1 Bi Bi2 8 0.0000 0.0000 0.0000 1 O O3 32 0.0582 0.1652 0.7098 1 ]
agm001594205
PPbScSe2
data_[Sc1P1Pb1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3273] _cell_length_b [5.3273] _cell_length_c [5.6939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScPPbSe2] _chemical_formula_sum '[Sc1 P1 Pb1 Se2]' _cell_volume [161.5939] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 P P1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
agm004145751
CrSe2Sr
data_[Sr2Cr2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0216] _cell_length_b [6.4428] _cell_length_c [7.8351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrCrSe2] _chemical_formula_sum '[Sr2 Cr2 Se4]' _cell_volume [203.0138] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.5000 1 Se Se2 4 0.0000 0.0000 0.2026 1 ]
agm003764755
AlTmY6
data_[Y18Tm3Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.1993] _cell_length_b [9.1993] _cell_length_c [10.0297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Y6TmAl] _chemical_formula_sum '[Y18 Tm3 Al3]' _cell_volume [735.0674] _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 18 0.0236 0.7722 0.2153 1 Tm Tm1 3 0.0000 0.0000 0.5000 1 Al Al2 3 0.0000 0.0000 0.0000 1 ]
agm005472675
CaHg4Ni
data_[Ca4Ni4Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2536] _cell_length_b [8.2536] _cell_length_c [8.2536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaNiHg4] _chemical_formula_sum '[Ca4 Ni4 Hg16]' _cell_volume [562.2559] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Hg Hg2 16 0.1245 0.1245 0.6245 1 ]
agm002398214
AlPd3Rb
data_[Rb1Al1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1389] _cell_length_b [5.1389] _cell_length_c [5.1389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbAlPd3] _chemical_formula_sum '[Rb1 Al1 Pd3]' _cell_volume [135.7066] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 ]
agm006000363
Nd4Pm10Sc
data_[Pm20Nd8Sc2] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.9369] _cell_length_b [9.9369] _cell_length_c [10.5184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Pm10Nd4Sc] _chemical_formula_sum '[Pm20 Nd8 Sc2]' _cell_volume [1038.5987] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 16 0.1151 0.7939 0.3375 1 Pm Pm1 4 0.0000 0.5000 0.2500 1 Nd Nd2 8 0.0562 0.6790 0.0000 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 ]
agm002542385
Ge3NaNb
data_[Na1Nb1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0623] _cell_length_b [5.0623] _cell_length_c [5.0623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaNbGe3] _chemical_formula_sum '[Na1 Nb1 Ge3]' _cell_volume [129.7312] _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 Nb Nb1 1 0.0000 0.0000 0.0000 1 Ge Ge2 3 0.0000 0.0000 0.5000 1 ]
agm006103549
In5Pr6Zn
data_[Pr12Zn2In10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4907] _cell_length_b [16.4499] _cell_length_c [7.7689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr6ZnIn5] _chemical_formula_sum '[Pr12 Zn2 In10]' _cell_volume [701.6996] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.1632 0.2455 1 Pr Pr1 4 0.0000 0.5000 0.2426 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.3318 0.5000 1 In In4 4 0.0000 0.3332 0.0000 1 In In5 2 0.0000 0.0000 0.5000 1 ]
agm001908639
InNdSmTi
data_[Nd4Sm4Ti4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6000] _cell_length_b [7.6000] _cell_length_c [7.6000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdSmTiIn] _chemical_formula_sum '[Nd4 Sm4 Ti4 In4]' _cell_volume [438.9817] _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 [ Nd Nd0 4 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Ti Ti2 4 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.0000 0.5000 1 ]
agm003476278
Ga5Rh2Th
data_[Th2Ga10Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0513] _cell_length_b [7.3657] _cell_length_c [9.6779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ThGa5Rh2] _chemical_formula_sum '[Th2 Ga10 Rh4]' _cell_volume [288.7977] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.0000 0.1892 0.3509 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Rh Rh3 4 0.0000 0.5000 0.2507 1 ]
agm004812696
AcBaK2O4
data_[K2Ba1Ac1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7236] _cell_length_b [3.9340] _cell_length_c [6.7419] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2BaAcO4] _chemical_formula_sum '[K2 Ba1 Ac1 O4]' _cell_volume [169.0320] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.0000 0.5000 1 K K1 1 0.5000 0.5000 0.0000 1 Ba Ba2 1 0.0000 0.0000 0.0000 1 Ac Ac3 1 0.0000 0.5000 0.5000 1 O O4 2 0.2057 0.0000 0.7218 1 O O5 2 0.2061 0.5000 0.2667 1 ]
agm005937249
AgHg4In
data_[In4Ag4Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.6852] _cell_length_b [10.5288] _cell_length_c [5.9790] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9406] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [InAgHg4] _chemical_formula_sum '[In4 Ag4 Hg16]' _cell_volume [603.8498] _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 0.4380 0.7500 1 Ag Ag1 4 0.0000 0.0148 0.7500 1 Hg Hg2 8 0.1065 0.2235 0.0634 1 Hg Hg3 8 0.2482 0.0991 0.5451 1 ]
agm005810963
Ag3KZn
data_[K4Zn4Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.7318] _cell_length_b [10.1168] _cell_length_c [8.7792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [KZnAg3] _chemical_formula_sum '[K4 Zn4 Ag12]' _cell_volume [509.0794] _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 0.2500 0.9276 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Ag Ag2 8 0.2500 0.0354 0.2500 1 Ag Ag3 4 0.0000 0.2500 0.3737 1 ]
agm001993000
Ce2LiPb
data_[Li3Ce6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2468] _cell_length_b [3.2468] _cell_length_c [36.7989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiCe2Pb] _chemical_formula_sum '[Li3 Ce6 Pb3]' _cell_volume [335.9518] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Ce Ce1 6 0.0000 0.0000 0.0884 1 Pb Pb2 3 -0.0000 -0.0000 0.5000 1 ]
agm005999060
Er5Hg2Pt
data_[Er10Hg4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.9189] _cell_length_b [12.2728] _cell_length_c [4.8664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Er5Hg2Pt] _chemical_formula_sum '[Er10 Hg4 Pt2]' _cell_volume [413.2308] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1421 0.7882 0.0000 1 Er Er1 4 0.1734 0.0879 0.5000 1 Er Er2 2 0.0000 0.5000 0.0000 1 Hg Hg3 4 0.0863 0.3376 0.5000 1 Pt Pt4 2 0.0000 0.0000 0.0000 1 ]
agm005929980
Au2InSm5
data_[Sm20In4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.2602] _cell_length_b [8.2602] _cell_length_c [13.3649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Sm5InAu2] _chemical_formula_sum '[Sm20 In4 Au8]' _cell_volume [911.9077] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.1561 0.3439 0.3554 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.2500 1 Au Au3 8 0.1350 0.3650 0.0000 1 ]
agm004970793
Ac2MgS6Sb
data_[Ac4Mg2Sb2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8001] _cell_length_b [7.4190] _cell_length_c [11.8890] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5812] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ac2MgSbS6] _chemical_formula_sum '[Ac4 Mg2 Sb2 S12]' _cell_volume [493.8303] _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 0.2820 0.0939 0.2502 1 Mg Mg1 2 0.5000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 S S3 4 0.1405 0.0262 0.7541 1 S S4 4 0.2372 0.6887 0.5521 1 S S5 4 0.3710 0.1883 0.5537 1 ]
agm001306953
ErLiLuSi
data_[Li4Er4Lu4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9106] _cell_length_b [6.9106] _cell_length_c [6.9106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiErLuSi] _chemical_formula_sum '[Li4 Er4 Lu4 Si4]' _cell_volume [330.0224] _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 Er Er1 4 0.2500 0.2500 0.7500 1 Lu Lu2 4 0.2500 0.2500 0.2500 1 Si Si3 4 0.0000 0.0000 0.5000 1 ]
agm003426191
As2CsNi3
data_[Cs4Ni12As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8962] _cell_length_b [3.8040] _cell_length_c [9.1632] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsNi3As2] _chemical_formula_sum '[Cs4 Ni12 As8]' _cell_volume [484.5078] _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 0.1459 0.0000 0.0516 1 Ni Ni1 4 0.0481 0.0000 0.4076 1 Ni Ni2 4 0.0794 0.5000 0.6163 1 Ni Ni3 4 0.1852 0.5000 0.4568 1 As As4 4 0.0290 0.5000 0.2554 1 As As5 4 0.1844 0.0000 0.6340 1 ]
agm005612605
Al3Rh2Se6
data_[Al12Rh8Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.0602] _cell_length_b [5.3235] _cell_length_c [12.3228] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Al3(RhSe3)2] _chemical_formula_sum '[Al12 Rh8 Se24]' _cell_volume [1050.8655] _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 [ Al Al0 8 0.1633 0.4539 0.2484 1 Al Al1 4 0.0000 0.0534 0.7500 1 Rh Rh2 8 0.1712 0.0199 0.0007 1 Se Se3 8 0.0726 0.2141 0.1279 1 Se Se4 8 0.0892 0.3060 0.8733 1 Se Se5 8 0.2436 0.2912 0.6276 1 ]
agm004844050
DyPmSb4Th2
data_[Pm1Dy1Th2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7219] _cell_length_b [4.4827] _cell_length_c [7.7627] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6436] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PmDy(ThSb2)2] _chemical_formula_sum '[Pm1 Dy1 Th2 Sb4]' _cell_volume [253.0694] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.5000 0.5000 0.0000 1 Dy Dy1 1 0.5000 0.0000 0.5000 1 Th Th2 1 0.0000 0.0000 0.0000 1 Th Th3 1 0.0000 0.5000 0.5000 1 Sb Sb4 2 0.2539 0.0000 0.7483 1 Sb Sb5 2 0.2563 0.5000 0.2552 1 ]
agm004229214
CaSc2Se
data_[Ca2Sc4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0000] _cell_length_b [5.7145] _cell_length_c [9.2110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CaSc2Se] _chemical_formula_sum '[Ca2 Sc4 Se2]' _cell_volume [210.5438] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.3097 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
agm003019665
In2Pt2Si
data_[In4Si2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7035] _cell_length_b [6.7035] _cell_length_c [4.1831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [In2SiPt2] _chemical_formula_sum '[In4 Si2 Pt4]' _cell_volume [187.9758] _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 4 0.1559 0.6559 0.5000 1 Si Si1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.1587 0.3413 0.0000 1 ]
agm001398980
AlFeMoPa
data_[Pa4Al4Fe4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4236] _cell_length_b [6.4236] _cell_length_c [6.4236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaAlFeMo] _chemical_formula_sum '[Pa4 Al4 Fe4 Mo4]' _cell_volume [265.0580] _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 [ Pa Pa0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Mo Mo3 4 0.0000 0.0000 0.0000 1 ]
agm005751682
NiPt6Pu2
data_[Pu4Ni2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5134] _cell_length_b [5.5229] _cell_length_c [6.4342] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6974] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu2NiPt6] _chemical_formula_sum '[Pu4 Ni2 Pt12]' _cell_volume [328.4462] _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 4 0.1478 0.5000 0.8768 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.1337 0.2538 0.3164 1 Pt Pt3 4 0.1186 0.0000 0.6903 1 ]
agm001116919
ErTc2Ti
data_[Er1Ti1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2293] _cell_length_b [3.2293] _cell_length_c [6.6473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErTiTc2] _chemical_formula_sum '[Er1 Ti1 Tc2]' _cell_volume [69.3187] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Tc Tc2 2 0.0000 0.0000 0.2165 1 ]
agm005968430
BiMg3Nd4
data_[Nd12Mg9Bi3] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5190] _cell_length_b [5.5190] _cell_length_c [27.1541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd4Mg3Bi] _chemical_formula_sum '[Nd12 Mg9 Bi3]' _cell_volume [716.2779] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.1252 1 Nd Nd1 6 0.0000 0.0000 0.3751 1 Mg Mg2 6 0.0000 0.0000 0.2446 1 Mg Mg3 3 -0.0000 -0.0000 0.5000 1 Bi Bi4 3 0.0000 0.0000 0.0000 1 ]
agm005566030
Cs2I5Sn2
data_[Cs2Sn2I5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3543] _cell_length_b [6.3543] _cell_length_c [10.0613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2Sn2I5] _chemical_formula_sum '[Cs2 Sn2 I5]' _cell_volume [406.2485] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Cs Cs1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.5000 0.5000 0.1804 1 I I3 4 0.0000 0.5000 0.2226 1 I I4 1 0.5000 0.5000 0.5000 1 ]
agm004770230
CoCs2FeS4
data_[Cs16Fe8Co8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.3367] _cell_length_b [14.2555] _cell_length_c [24.7895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2FeCoS4] _chemical_formula_sum '[Cs16 Fe8 Co8 S32]' _cell_volume [1885.9200] _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 [ Cs Cs0 16 0.0000 0.0000 0.1766 1 Fe Fe1 8 0.0000 0.0000 0.0000 1 Co Co2 8 0.0000 0.0000 0.5000 1 S S3 32 0.0005 0.1631 0.2993 1 ]
oqmd-8981352
N3Sn3Ti4V2
data_[Ti16V8Sn12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4958] _cell_length_b [5.4855] _cell_length_c [13.4632] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5636] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ti4V2(SnN)3] _chemical_formula_sum '[Ti16 V8 Sn12 N12]' _cell_volume [681.7361] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.1094 0.0893 0.0780 1 Ti Ti1 8 0.2267 0.0801 0.4219 1 V V2 8 0.0560 0.4202 0.9295 1 Sn Sn3 8 0.1625 0.4219 0.2508 1 Sn Sn4 4 0.0000 0.0902 0.7500 1 N N5 8 0.0850 0.2461 0.5000 1 N N6 4 0.2500 0.2500 0.0000 1 ]
agm005035197
HoLaLiS3
data_[Li2La2Ho2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.1571] _cell_length_b [3.9011] _cell_length_c [8.5369] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4074] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiLaHoS3] _chemical_formula_sum '[Li2 La2 Ho2 S6]' _cell_volume [264.2569] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0881 0.7500 0.5854 1 La La1 2 0.1882 0.7500 0.2240 1 Ho Ho2 2 0.3350 0.2500 0.8377 1 S S3 2 0.1018 0.7500 0.8650 1 S S4 2 0.2138 0.2500 0.5045 1 S S5 2 0.4347 0.2500 0.1704 1 ]
agm001829194
InPu3
data_[Pu3In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.2225] _cell_length_b [3.5607] _cell_length_c [8.2413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pu3In] _chemical_formula_sum '[Pu3 In1]' _cell_volume [94.5624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.0000 0.5000 0.3689 1 Pu Pu1 1 0.5000 0.0000 0.4687 1 Pu Pu2 1 0.5000 0.5000 0.7736 1 In In3 1 0.0000 0.0000 0.0555 1 ]
agm005042495
AcGeRh3Sb
data_[Ac4Ge4Sb4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9349] _cell_length_b [15.6454] _cell_length_c [5.8880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcGeSbRh3] _chemical_formula_sum '[Ac4 Ge4 Sb4 Rh12]' _cell_volume [546.7256] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.2311 0.7500 1 Ge Ge1 4 0.0000 0.0867 0.2500 1 Sb Sb2 4 0.0000 0.4061 0.2500 1 Rh Rh3 8 0.2415 0.0000 0.0000 1 Rh Rh4 4 0.0000 0.2418 0.2500 1 ]
agm2000015408
AsBi
data_[Bi4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4411] _cell_length_b [9.1478] _cell_length_c [17.9425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BiAs] _chemical_formula_sum '[Bi4 As4]' _cell_volume [893.0708] _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 [ Bi Bi0 4 0.0000 0.5000 0.4180 1 As As1 4 0.2500 0.2500 0.5000 1 ]
agm004826805
Cl2HLa4Tc
data_[La4Tc1H1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6290] _cell_length_b [4.0974] _cell_length_c [8.0366] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La4TcHCl2] _chemical_formula_sum '[La4 Tc1 H1 Cl2]' _cell_volume [209.4203] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2381 0.5000 0.2064 1 La La1 2 0.2490 0.0000 0.7928 1 Tc Tc2 1 0.5000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 Cl Cl4 1 0.0000 0.5000 0.5000 1 Cl Cl5 1 0.5000 0.0000 0.5000 1 ]
agm004566555
Ce2CoGa2Ge4
data_[Ce4Ga4Co2Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 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 [I4/mmm] _cell_length_a [6.2644] _cell_length_b [6.2644] _cell_length_c [8.6031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce2Ga2CoGe4] _chemical_formula_sum '[Ce4 Ga4 Co2 Ge8]' _cell_volume [337.6055] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.5000 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.2809 1 Co Co2 2 0.0000 0.0000 0.0000 1 Ge Ge3 8 0.2287 0.2287 0.5000 1 ]
agm001251423
Mn5O12Pm3
data_[Pm24Mn40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.7422] _cell_length_b [12.7422] _cell_length_c [12.7422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Pm3Mn5O12] _chemical_formula_sum '[Pm24 Mn40 O96]' _cell_volume [2068.8464] _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 [ Pm Pm0 24 0.0000 0.2500 0.1250 1 Mn Mn1 24 0.0000 0.2500 0.3750 1 Mn Mn2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0244 0.0527 0.6461 1 ]
agm003680213
Al5Dy7In
data_[Dy14Al10In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.2295] _cell_length_b [9.9737] _cell_length_c [10.5994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Dy7Al5In] _chemical_formula_sum '[Dy14 Al10 In2]' _cell_volume [658.5533] _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 0.0000 0.3183 0.0184 1 Dy Dy1 4 0.0000 0.3290 0.5261 1 Dy Dy2 2 0.0000 0.0000 0.2471 1 Dy Dy3 2 0.0000 0.0000 0.6090 1 Dy Dy4 2 0.0000 0.5000 0.2789 1 Al Al5 8 0.2227 0.2454 0.7663 1 Al Al6 2 0.0000 0.5000 0.7747 1 In In7 2 0.0000 0.0000 0.9364 1 ]
agm003382644
Ac4Sn3Tl5
data_[Ac8Tl10Sn6] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.4932] _cell_length_b [5.4861] _cell_length_c [11.3850] _cell_angle_alpha [90.0000] _cell_angle_beta [123.8826] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac4Tl5Sn3] _chemical_formula_sum '[Ac8 Tl10 Sn6]' _cell_volume [855.2086] _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 0.0350 0.0000 0.8302 1 Ac Ac1 4 0.2388 0.5000 0.7448 1 Tl Tl2 4 0.0984 0.5000 0.1567 1 Tl Tl3 4 0.2037 0.0000 0.5170 1 Tl Tl4 2 0.0000 0.5000 0.5000 1 Sn Sn5 4 0.2017 0.5000 0.0038 1 Sn Sn6 2 0.0000 0.0000 0.5000 1 ]
agm001183582
HgNpRh4
data_[Np4Hg4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4581] _cell_length_b [7.4581] _cell_length_c [7.4581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpHgRh4] _chemical_formula_sum '[Np4 Hg4 Rh16]' _cell_volume [414.8513] _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 [ Np Np0 4 0.2500 0.2500 0.7500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Rh Rh2 16 0.1256 0.1256 0.3744 1 ]
agm002597562
MoSeY3
data_[Y3Mo1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2555] _cell_length_b [5.2555] _cell_length_c [5.2555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3MoSe] _chemical_formula_sum '[Y3 Mo1 Se1]' _cell_volume [145.1621] _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 3 0.0000 0.0000 0.5000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.0000 1 ]
agm001651696
HLiSc2Zr
data_[Li1Zr1Sc2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5442] _cell_length_b [4.5442] _cell_length_c [4.2164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZrSc2H] _chemical_formula_sum '[Li1 Zr1 Sc2 H1]' _cell_volume [87.0664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Sc Sc2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm004108389
MgPtW
data_[Mg1Pt1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5990] _cell_length_b [4.5990] _cell_length_c [2.7334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MgPtW] _chemical_formula_sum '[Mg1 Pt1 W1]' _cell_volume [50.0685] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Pt Pt1 1 0.6667 0.3333 0.5000 1 W W2 1 0.3333 0.6667 0.5000 1 ]
agm003360869
Er2Nd5Pr4
data_[Pr8Nd10Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5494] _cell_length_b [9.5748] _cell_length_c [23.3318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr4Nd5Er2] _chemical_formula_sum '[Pr8 Nd10 Er4]' _cell_volume [792.9217] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.4045 1 Pr Pr1 4 0.0000 0.2946 0.0000 1 Nd Nd2 8 0.0000 0.2068 0.1525 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 Er Er4 4 0.0000 0.0000 0.2700 1 ]
mp-775863
N2OZr2
data_[Zr24N24O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.8049] _cell_length_b [3.3294] _cell_length_c [16.6463] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2676] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Zr2N2O] _chemical_formula_sum '[Zr24 N24 O12]' _cell_volume [752.8410] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0296 0.0000 0.9042 1 Zr Zr1 2 0.0375 0.0000 0.4053 1 Zr Zr2 2 0.1290 0.5000 0.7377 1 Zr Zr3 2 0.1358 0.5000 0.2395 1 Zr Zr4 2 0.1923 0.5000 0.0637 1 Zr Zr5 2 0.1982 0.5000 0.5683 1 Zr Zr6 2 0.3027 0.0000 0.4319 1 Zr Zr7 2 0.3058 0.0000 0.9355 1 Zr Zr8 2 0.3650 0.0000 0.2621 1 Zr Zr9 2 0.3703 0.0000 0.7636 1 Zr Zr10 2 0.4694 0.5000 0.5958 1 Zr Zr11 2 0.4709 0.5000 0.0993 1 N N12 2 0.0329 0.5000 0.8277 1 N N13 2 0.1266 0.0000 0.6436 1 N N14 2 0.1273 0.0000 0.1372 1 N N15 2 0.1720 0.0000 0.4862 1 N N16 2 0.1721 0.0000 0.9790 1 N N17 2 0.1997 0.0000 0.3137 1 N N18 2 0.3285 0.5000 0.5154 1 N N19 2 0.3289 0.5000 0.0189 1 N N20 2 0.3721 0.5000 0.8562 1 N N21 2 0.3782 0.5000 0.3547 1 N N22 2 0.4652 0.0000 0.6704 1 N N23 2 0.4671 0.0000 0.1765 1 O O24 2 0.0029 0.5000 0.4944 1 O O25 2 0.0316 0.5000 0.3300 1 O O26 2 0.2102 0.0000 0.8079 1 O O27 2 0.2864 0.5000 0.1913 1 O O28 2 0.2917 0.5000 0.6899 1 O O29 2 0.5000 0.0000 0.0001 1 ]
agm004083133
ClHgIr2
data_[Hg3Ir6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9398] _cell_length_b [2.9398] _cell_length_c [30.2849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HgIr2Cl] _chemical_formula_sum '[Hg3 Ir6 Cl3]' _cell_volume [226.6742] _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 [ Hg Hg0 3 0.0000 0.0000 0.7355 1 Ir Ir1 3 0.0000 0.0000 0.2541 1 Ir Ir2 3 0.0000 0.0000 0.9871 1 Cl Cl3 3 0.0000 0.0000 0.5234 1 ]