Database
stringlengths
6
13
Reduced Formula
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1
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CIF
stringlengths
760
15.5k
agm002644866
BeCa2Cs
data_[Cs4Ca8Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1096] _cell_length_b [8.1096] _cell_length_c [8.1096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsCa2Be] _chemical_formula_sum '[Cs4 Ca8 Be4]' _cell_volume [533.3340] _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 0.5000 1 Ca Ca1 8 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.0000 1 ]
agm2000018839
S3Y2
data_[Y4S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [18.2036] _cell_length_b [7.1099] _cell_length_c [7.5394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Y2S3] _chemical_formula_sum '[Y4 S6]' _cell_volume [975.7937] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.4749 0.6849 0.3198 1 S S1 4 0.4120 0.5467 0.5973 1 S S2 2 0.5000 0.0000 0.5000 1 ]
agm002354129
NdPt6Sb4
data_[Nd1Sb4Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.7113] _cell_length_b [7.7113] _cell_length_c [4.3539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Nd(Sb2Pt3)2] _chemical_formula_sum '[Nd1 Sb4 Pt6]' _cell_volume [224.2151] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Sb Sb1 3 0.3847 0.1924 0.5000 1 Sb Sb2 1 0.3333 0.6667 0.0000 1 Pt Pt3 3 0.1966 0.3932 0.5000 1 Pt Pt4 3 0.5383 0.0767 0.0000 1 ]
agm001100791
Dy2EuY
data_[Eu4Dy8Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1331] _cell_length_b [8.1331] _cell_length_c [8.1331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuDy2Y] _chemical_formula_sum '[Eu4 Dy8 Y4]' _cell_volume [537.9886] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Dy Dy1 8 0.2500 0.2500 0.2500 1 Y Y2 4 0.0000 0.0000 0.5000 1 ]
agm004339860
OsPb2Tl
data_[Tl1Os1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6641] _cell_length_b [5.1188] _cell_length_c [5.1189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlOsPb2] _chemical_formula_sum '[Tl1 Os1 Pb2]' _cell_volume [96.0075] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.0000 1 Os Os1 1 0.0000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.5000 0.0000 0.5000 1 ]
agm004387391
AlLaTa
data_[La1Ta1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9992] _cell_length_b [4.9992] _cell_length_c [3.1903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LaTaAl] _chemical_formula_sum '[La1 Ta1 Al1]' _cell_volume [69.0494] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.6667 0.3333 0.0000 1 Ta Ta1 1 0.3333 0.6667 0.5000 1 Al Al2 1 0.0000 0.0000 0.5000 1 ]
agm001122584
Ca2CdF
data_[Ca2Cd1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4345] _cell_length_b [3.4345] _cell_length_c [7.9978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2CdF] _chemical_formula_sum '[Ca2 Cd1 F1]' _cell_volume [94.3432] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.2302 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 F F2 1 0.5000 0.5000 0.0000 1 ]
agm002814080
Cl2ITa
data_[Ta4I4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7710] _cell_length_b [8.7710] _cell_length_c [5.8522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TaICl2] _chemical_formula_sum '[Ta4 I4 Cl8]' _cell_volume [450.2121] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 I I1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.1100 0.7500 0.1250 1 ]
agm002726559
AuRbTa2
data_[Rb4Ta8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8118] _cell_length_b [6.8118] _cell_length_c [6.8118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbTa2Au] _chemical_formula_sum '[Rb4 Ta8 Au4]' _cell_volume [316.0760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Ta Ta1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
agm001239798
CeIrPm
data_[Ce4Pm4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9303] _cell_length_b [6.9303] _cell_length_c [6.9303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmIr] _chemical_formula_sum '[Ce4 Pm4 Ir4]' _cell_volume [332.8504] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 ]
agm006033902
CrCs3Se4
data_[Cs12Cr4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2165] _cell_length_b [12.0547] _cell_length_c [10.2296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cs3CrSe4] _chemical_formula_sum '[Cs12 Cr4 Se16]' _cell_volume [1259.8329] _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 0.0447 0.0419 0.2937 1 Cs Cs1 4 0.1483 0.7500 0.0883 1 Cr Cr2 4 0.2230 0.7500 0.5172 1 Se Se3 8 0.1705 0.0943 0.9527 1 Se Se4 4 0.0169 0.7500 0.4319 1 Se Se5 4 0.2094 0.7500 0.7387 1 ]
oqmd-3699149
BiScSr
data_[Sr4Sc4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6587] _cell_length_b [7.6587] _cell_length_c [7.6587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrScBi] _chemical_formula_sum '[Sr4 Sc4 Bi4]' _cell_volume [449.2291] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 ]
agm003877716
PPbTe
data_[Te4P4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [4.4663] _cell_length_b [4.7008] _cell_length_c [15.4279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [TePPb] _chemical_formula_sum '[Te4 P4 Pb4]' _cell_volume [323.9107] _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 [ Te Te0 4 0.0000 0.0000 0.3408 1 P P1 4 0.0000 0.0000 0.0179 1 Pb Pb2 4 0.0000 0.0000 0.6413 1 ]
oqmd-2460623
CeZr
data_[Ce4Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [5.5329] _cell_length_b [7.1009] _cell_length_c [6.0190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CeZr] _chemical_formula_sum '[Ce4 Zr4]' _cell_volume [236.4814] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.5000 0.2745 0.1759 1 Ce Ce1 1 0.0000 0.0000 0.0149 1 Ce Ce2 1 0.5000 0.0000 0.6382 1 Zr Zr3 2 0.0000 0.2902 0.5096 1 Zr Zr4 1 0.0000 0.5000 0.9635 1 Zr Zr5 1 0.5000 0.5000 0.6791 1 ]
agm002680074
BeGeH2
data_[Be4Ge4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.1362] _cell_length_b [5.1362] _cell_length_c [5.1362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeGeH2] _chemical_formula_sum '[Be4 Ge4 H8]' _cell_volume [135.4927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 H H2 8 0.2500 0.2500 0.2500 1 ]
agm001274312
CoPaTb
data_[Tb1Pa1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1948] _cell_length_b [4.1948] _cell_length_c [4.7044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TbPaCo] _chemical_formula_sum '[Tb1 Pa1 Co1]' _cell_volume [71.6912] _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 0.6667 0.3333 0.0000 1 Pa Pa1 1 0.3333 0.6667 0.5000 1 Co Co2 1 0.0000 0.0000 0.5000 1 ]
agm005151216
Ba2O5PmTm
data_[Ba8Pm4Tm4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.7381] _cell_length_b [14.7458] _cell_length_c [11.8626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba2PmTmO5] _chemical_formula_sum '[Ba8 Pm4 Tm4 O20]' _cell_volume [653.8769] _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 0.1006 0.6880 1 Ba Ba1 4 0.0000 0.1414 0.2884 1 Pm Pm2 4 0.0000 0.2221 0.0135 1 Tm Tm3 4 0.0000 0.4726 0.4606 1 O O4 4 0.0000 0.0577 0.0404 1 O O5 4 0.0000 0.2759 0.6464 1 O O6 4 0.0000 0.3175 0.3975 1 O O7 4 0.0000 0.3794 0.0022 1 O O8 4 0.0000 0.4926 0.7870 1 ]
agm005096877
AuBF6Na
data_[Na2B2Au2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.8338] _cell_length_b [6.3755] _cell_length_c [6.8970] _cell_angle_alpha [90.0000] _cell_angle_beta [113.1313] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NaBAuF6] _chemical_formula_sum '[Na2 B2 Au2 F12]' _cell_volume [276.3369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.6937 0.5000 1 B B1 2 0.0000 0.1977 0.5000 1 Au Au2 2 0.0000 0.1125 0.0000 1 F F3 4 0.0711 0.0628 0.6803 1 F F4 4 0.1688 0.3226 0.4991 1 F F5 4 0.1846 0.6119 0.8456 1 ]
mp-760165
Cu2LiO15P5
data_[Li2Cu4P10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.6210] _cell_length_b [8.9279] _cell_length_c [13.3608] _cell_angle_alpha [90.0000] _cell_angle_beta [114.3547] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [LiCu2(PO3)5] _chemical_formula_sum '[Li2 Cu4 P10 O30]' _cell_volume [610.8273] _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 0.9057 0.0108 0.4625 1 Cu Cu1 2 0.1305 0.2961 0.9369 1 Cu Cu2 2 0.8610 0.3028 0.5690 1 P P3 2 0.3265 0.1699 0.4130 1 P P4 2 0.4585 0.4680 0.3577 1 P P5 2 0.5412 0.4672 0.1443 1 P P6 2 0.6782 0.1749 0.0854 1 P P7 2 0.9976 0.0521 0.7498 1 O O8 2 0.0590 0.1452 0.6693 1 O O9 2 0.1556 0.1570 0.4730 1 O O10 2 0.2406 0.0592 0.3071 1 O O11 2 0.2690 0.3340 0.3579 1 O O12 2 0.2792 0.4560 0.0455 1 O O13 2 0.3089 0.3888 0.8375 1 O O14 2 0.3885 0.1494 0.0272 1 O O15 2 0.5046 0.4201 0.2518 1 O O16 2 0.6188 0.1458 0.4681 1 O O17 2 0.6877 0.3873 0.6639 1 O O18 2 0.7205 0.4576 0.4571 1 O O19 2 0.7363 0.3372 0.1435 1 O O20 2 0.7609 0.0620 0.1902 1 O O21 2 0.8550 0.1637 0.0279 1 O O22 2 0.9313 0.1319 0.8357 1 ]
oqmd-9023813
Hg2O6PbS
data_[Hg4Pb2S2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9913] _cell_length_b [7.4583] _cell_length_c [7.4749] _cell_angle_alpha [73.3994] _cell_angle_beta [66.3284] _cell_angle_gamma [62.7158] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Hg2PbSO6] _chemical_formula_sum '[Hg4 Pb2 S2 O12]' _cell_volume [314.7718] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.1488 0.3727 0.7827 1 Hg Hg1 2 0.3440 0.6285 0.2254 1 Pb Pb2 2 0.3317 0.1233 0.2456 1 S S3 2 0.1949 0.8521 0.7324 1 O O4 2 0.0369 0.1300 0.1326 1 O O5 2 0.1424 0.4715 0.2915 1 O O6 2 0.1914 0.0576 0.6349 1 O O7 2 0.2779 0.7156 0.5838 1 O O8 2 0.3506 0.7635 0.8547 1 O O9 2 0.4292 0.2291 0.8782 1 ]
agm004543156
Bi2CCa2Er2
data_[Ca4Er4Bi4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8431] _cell_length_b [4.8431] _cell_length_c [16.3700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2Er2Bi2C] _chemical_formula_sum '[Ca4 Er4 Bi4 C2]' _cell_volume [383.9706] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.1597 1 Er Er1 4 0.0000 0.5000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.3619 1 C C3 2 0.0000 0.0000 0.0000 1 ]
oqmd-3162617
GdThV
data_[Gd4Th4V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Th 1.3000 1.8000 1.0800 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0450] _cell_length_b [7.0450] _cell_length_c [7.0450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdThV] _chemical_formula_sum '[Gd4 Th4 V4]' _cell_volume [349.6526] _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 [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.5000 1 V V2 4 0.2500 0.2500 0.2500 1 ]
oqmd-5859362
B3Y2Yb2
data_[Yb4Y4B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.2415] _cell_length_b [28.9020] _cell_length_c [3.5488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Yb2Y2B3] _chemical_formula_sum '[Yb4 Y4 B6]' _cell_volume [332.4754] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.4105 0.5000 1 Y Y1 4 0.0000 0.1942 0.0000 1 B B2 4 0.0000 0.2607 0.5000 1 B B3 2 0.0000 0.5000 0.5000 1 ]
oqmd-3154212
CrRbTh
data_[Rb4Th4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Th 1.3000 1.8000 1.0800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5362] _cell_length_b [7.5362] _cell_length_c [7.5362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbThCr] _chemical_formula_sum '[Rb4 Th4 Cr4]' _cell_volume [428.0068] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.7500 1 Th Th1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 ]
agm003635593
InPtRb2
data_[Rb6In3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6558] _cell_length_b [4.6558] _cell_length_c [28.8185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Rb2InPt] _chemical_formula_sum '[Rb6 In3 Pt3]' _cell_volume [540.9815] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.7871 1 Rb Rb1 3 0.0000 0.0000 0.9628 1 In In2 3 0.0000 0.0000 0.5416 1 Pt Pt3 3 0.0000 0.0000 0.2081 1 ]
agm001468527
BGe2SSe
data_[Ge2B1Se1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1172] _cell_length_b [5.1172] _cell_length_c [3.7170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ge2BSeS] _chemical_formula_sum '[Ge2 B1 Se1 S1]' _cell_volume [97.3325] _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 [ Ge Ge0 2 0.0000 0.5000 0.0000 1 B B1 1 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
agm001070621
F2MgSc4
data_[Mg2Sc8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2623] _cell_length_b [5.2623] _cell_length_c [11.8455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MgSc4F2] _chemical_formula_sum '[Mg2 Sc8 F4]' _cell_volume [328.0262] _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 Sc Sc1 4 0.0000 0.0000 0.2441 1 Sc Sc2 4 0.0000 0.5000 0.0000 1 F F3 4 0.0000 0.0000 0.4063 1 ]
agm002934195
Ba2NTc2
data_[Ba4Tc4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.2904] _cell_length_b [6.2904] _cell_length_c [6.6642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Tc2N] _chemical_formula_sum '[Ba4 Tc4 N2]' _cell_volume [263.6987] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.2771 1 N N2 2 0.0000 0.0000 0.0000 1 ]
agm005183241
CdGaHoSc
data_[Ho1Sc1Cd1Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5140] _cell_length_b [3.5140] _cell_length_c [7.2002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HoScCdGa] _chemical_formula_sum '[Ho1 Sc1 Cd1 Ga1]' _cell_volume [88.9097] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.8402 1 Sc Sc1 1 0.0000 0.0000 0.3724 1 Cd Cd2 1 0.5000 0.5000 0.1263 1 Ga Ga3 1 0.5000 0.5000 0.5891 1 ]
agm005032778
La3SmThY
data_[La6Sm2Y2Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2441] _cell_length_b [5.1603] _cell_length_c [10.3664] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4655] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La3SmYTh] _chemical_formula_sum '[La6 Sm2 Y2 Th2]' _cell_volume [418.2986] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.1700 0.7500 0.0468 1 La La1 2 0.1708 0.2500 0.7897 1 La La2 2 0.1835 0.7500 0.5452 1 Sm Sm3 2 0.1837 0.2500 0.2983 1 Y Y4 2 0.4966 0.2500 0.1289 1 Th Th5 2 0.4993 0.7500 0.3791 1 ]
agm001571507
Hg2RuScTe
data_[Sc1Hg2Te1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2463] _cell_length_b [5.2463] _cell_length_c [4.8770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScHg2TeRu] _chemical_formula_sum '[Sc1 Hg2 Te1 Ru1]' _cell_volume [134.2365] _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 Hg Hg1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
agm004507283
Ba2Ge3Pt4Sb
data_[Ba2Ge3Sb1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6503] _cell_length_b [4.6503] _cell_length_c [10.3003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2Ge3SbPt4] _chemical_formula_sum '[Ba2 Ge3 Sb1 Pt4]' _cell_volume [222.7509] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7537 1 Ge Ge1 2 0.0000 0.5000 0.1145 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3686 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm004480733
Br6NaRb3
data_[Rb12Na4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.1402] _cell_length_b [12.1402] _cell_length_c [12.1402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb3NaBr6] _chemical_formula_sum '[Rb12 Na4 Br24]' _cell_volume [1789.2918] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Rb Rb1 4 0.0000 0.0000 0.0000 1 Na Na2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2666 1 ]
agm005716486
Fe4Ir5Rh4
data_[Fe8Ir10Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.6752] _cell_length_b [9.6752] _cell_length_c [3.8205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Fe4Ir5Rh4] _chemical_formula_sum '[Fe8 Ir10 Rh8]' _cell_volume [357.6353] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.1496 0.7697 0.0000 1 Ir Ir1 8 0.0451 0.1926 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 Rh Rh3 8 0.0842 0.3832 0.0000 1 ]
agm003805537
AlCuMg2
data_[Mg4Al2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8142] _cell_length_b [8.0498] _cell_length_c [2.9891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mg2AlCu] _chemical_formula_sum '[Mg4 Al2 Cu2]' _cell_volume [139.9002] _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 0.2500 0.2500 0.0000 1 Al Al1 2 0.0000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 ]
agm005927536
Er12Ho3Zr
data_[Ho3Er12Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6109] _cell_length_b [5.6276] _cell_length_c [24.0270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ho3Er12Zr] _chemical_formula_sum '[Ho3 Er12 Zr1]' _cell_volume [488.2459] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.2303 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 Er Er2 2 0.0000 0.5000 0.1353 1 Er Er3 2 0.0000 0.5000 0.3878 1 Er Er4 2 0.5000 0.0000 0.1059 1 Er Er5 2 0.5000 0.0000 0.3612 1 Er Er6 2 0.5000 0.5000 0.2660 1 Er Er7 1 0.5000 0.5000 0.0000 1 Er Er8 1 0.5000 0.5000 0.5000 1 Zr Zr9 1 0.0000 0.0000 0.0000 1 ]
oqmd-7226708
LiNbTl2
data_[Li4Nb4Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0827] _cell_length_b [7.0827] _cell_length_c [7.0827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNbTl2] _chemical_formula_sum '[Li4 Nb4 Tl8]' _cell_volume [355.3010] _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 Nb Nb1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Tl Tl3 4 0.2500 0.2500 0.2500 1 ]
oqmd-9810046
AuEuGa6
data_[Eu1Ga6Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4844] _cell_length_b [4.4844] _cell_length_c [7.9873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [EuGa6Au] _chemical_formula_sum '[Eu1 Ga6 Au1]' _cell_volume [160.6252] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 1 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.3202 1 Ga Ga2 2 0.5000 0.5000 0.1525 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
agm005431778
CaIn4Mg
data_[Ca4Mg4In16] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.6960] _cell_length_b [8.6960] _cell_length_c [8.6960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaMgIn4] _chemical_formula_sum '[Ca4 Mg4 In16]' _cell_volume [657.5925] _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 Mg Mg1 4 0.2500 0.2500 0.2500 1 In In2 16 0.1248 0.1248 0.6248 1 ]
agm001084835
HNi2Tb4
data_[Tb8Ni4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6971] _cell_length_b [4.6971] _cell_length_c [13.4999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb4Ni2H] _chemical_formula_sum '[Tb8 Ni4 H2]' _cell_volume [297.8433] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.1947 1 Tb Tb1 4 0.0000 0.5000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.3860 1 H H3 2 0.0000 0.0000 0.0000 1 ]
agm004754652
CeCo2P2Zr
data_[Ce1Zr1Co2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8348] _cell_length_b [3.8348] _cell_length_c [7.5096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CeZr(CoP)2] _chemical_formula_sum '[Ce1 Zr1 Co2 P2]' _cell_volume [95.6381] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.3333 0.6667 0.7503 1 P P3 2 0.3333 0.6667 0.2763 1 ]
oqmd-4630942
AuBa2RuS6
data_[Ba8Ru4Au4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.8024] _cell_length_b [9.8024] _cell_length_c [9.8024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2RuAuS6] _chemical_formula_sum '[Ba8 Ru4 Au4 S24]' _cell_volume [941.8899] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 S S3 24 0.0000 0.0000 0.2440 1 ]
oqmd-9948993
Ge2PtRhY
data_[Y2Ge4Pt2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1866] _cell_length_b [4.1866] _cell_length_c [10.4483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [YGe2PtRh] _chemical_formula_sum '[Y2 Ge4 Pt2 Rh2]' _cell_volume [183.1340] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.7539 1 Ge Ge1 2 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.1267 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.3609 1 ]
agm005026802
HgKTe3Tm
data_[K2Tm2Hg2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.3429] _cell_length_b [4.4739] _cell_length_c [10.8004] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6522] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KTmHgTe3] _chemical_formula_sum '[K2 Tm2 Hg2 Te6]' _cell_volume [430.1898] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2165 0.7500 0.2526 1 Tm Tm1 2 0.3278 0.2500 0.8613 1 Hg Hg2 2 0.0851 0.7500 0.6102 1 Te Te3 2 0.1007 0.7500 0.8735 1 Te Te4 2 0.2492 0.2500 0.5484 1 Te Te5 2 0.4552 0.2500 0.1537 1 ]
agm003024845
Ru2Sn2Ti
data_[Ti2Sn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6685] _cell_length_b [6.6685] _cell_length_c [4.0497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti(SnRu)2] _chemical_formula_sum '[Ti2 Sn4 Ru4]' _cell_volume [180.0873] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.1673 0.6673 0.5000 1 Ru Ru2 4 0.1408 0.3592 0.0000 1 ]
agm004654797
Bi6Ca3Ho2Pa
data_[Ca6Ho4Pa2Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8434] _cell_length_b [13.5891] _cell_length_c [7.9209] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2697] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Ho2PaBi6] _chemical_formula_sum '[Ca6 Ho4 Pa2 Bi12]' _cell_volume [796.9456] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1684 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Ho Ho2 4 0.0000 0.3336 0.0000 1 Pa Pa3 2 0.0000 0.0000 0.0000 1 Bi Bi4 8 0.2439 0.1650 0.2373 1 Bi Bi5 4 0.2495 0.5000 0.2376 1 ]
agm004669245
Al2K3O8Pu
data_[K3Pu1Al2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7835] _cell_length_b [5.7835] _cell_length_c [8.0285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3PuAl2O8] _chemical_formula_sum '[K3 Pu1 Al2 O8]' _cell_volume [232.5672] _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 2 0.3333 0.6667 0.7445 1 K K1 1 0.0000 0.0000 0.0000 1 Pu Pu2 1 0.0000 0.0000 0.5000 1 Al Al3 2 0.3333 0.6667 0.2689 1 O O4 6 0.1667 0.8333 0.3510 1 O O5 2 0.3333 0.6667 0.0562 1 ]
agm004289439
AlHg2Zn
data_[Al2Zn2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0280] _cell_length_b [4.5200] _cell_length_c [12.5683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [AlZnHg2] _chemical_formula_sum '[Al2 Zn2 Hg4]' _cell_volume [172.0160] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.2150 1 Zn Zn1 2 0.0000 0.0000 0.5365 1 Hg Hg2 2 0.0000 0.0000 0.9680 1 Hg Hg3 2 0.0000 0.5000 0.7806 1 ]
agm001797595
BaNSe2Zn
data_[Ba1Zn1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3439] _cell_length_b [5.3439] _cell_length_c [4.0994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaZnSe2N] _chemical_formula_sum '[Ba1 Zn1 Se2 N1]' _cell_volume [117.0685] _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 [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm005953822
Pr8TmY3
data_[Pr16Y6Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.8560] _cell_length_b [8.8560] _cell_length_c [11.7166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Pr8Y3Tm] _chemical_formula_sum '[Pr16 Y6 Tm2]' _cell_volume [918.9267] _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 0.1246 0.1246 0.7525 1 Pr Pr1 8 0.2473 0.2473 0.0058 1 Y Y2 4 0.0000 0.5000 0.2500 1 Y Y3 2 0.0000 0.0000 0.5000 1 Tm Tm4 2 0.0000 0.0000 0.0000 1 ]
agm005745090
Ca3CuGa2
data_[Ca12Ga8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1691] _cell_length_b [4.3606] _cell_length_c [11.7065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ca3Ga2Cu] _chemical_formula_sum '[Ca12 Ga8 Cu4]' _cell_volume [621.2025] _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 0.0532 0.2500 0.3781 1 Ca Ca1 4 0.1138 0.7500 0.9349 1 Ca Ca2 4 0.2080 0.2500 0.6919 1 Ga Ga3 4 0.0360 0.7500 0.1911 1 Ga Ga4 4 0.2044 0.7500 0.4928 1 Cu Cu5 4 0.1262 0.2500 0.1242 1 ]
agm002707309
AsMoN2
data_[Mo4As4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4989] _cell_length_b [5.4989] _cell_length_c [5.4989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MoAsN2] _chemical_formula_sum '[Mo4 As4 N8]' _cell_volume [166.2785] _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 [ Mo Mo0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 N N2 8 0.2500 0.2500 0.2500 1 ]
agm001374642
AuHoSrTl
data_[Sr4Ho4Tl4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6256] _cell_length_b [7.6256] _cell_length_c [7.6256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrHoTlAu] _chemical_formula_sum '[Sr4 Ho4 Tl4 Au4]' _cell_volume [443.4208] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Ho Ho1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
agm001377111
AuBaNdPb
data_[Ba4Nd4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0198] _cell_length_b [8.0198] _cell_length_c [8.0198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaNdPbAu] _chemical_formula_sum '[Ba4 Nd4 Pb4 Au4]' _cell_volume [515.8037] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
agm006040989
Ag4Te4Tl
data_[Tl1Ag4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6559] _cell_length_b [4.6559] _cell_length_c [14.5660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tl(AgTe)4] _chemical_formula_sum '[Tl1 Ag4 Te4]' _cell_volume [273.4532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.3333 0.6667 0.1530 1 Ag Ag2 2 0.3333 0.6667 0.7008 1 Te Te3 2 0.0000 0.0000 0.0950 1 Te Te4 2 0.3333 0.6667 0.3474 1 ]
agm002579313
IPtRu3
data_[Ru3Pt1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9158] _cell_length_b [4.9158] _cell_length_c [4.9158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ru3PtI] _chemical_formula_sum '[Ru3 Pt1 I1]' _cell_volume [118.7902] _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 [ Ru Ru0 3 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 I I2 1 0.5000 0.5000 0.5000 1 ]
agm005836447
Ho2LaY7
data_[La1Y7Ho2] 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 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2004] _cell_length_b [6.2062] _cell_length_c [9.4734] _cell_angle_alpha [102.5437] _cell_angle_beta [109.0613] _cell_angle_gamma [99.6153] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LaY7Ho2] _chemical_formula_sum '[La1 Y7 Ho2]' _cell_volume [324.9523] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Y Y1 2 0.2004 0.4999 0.8988 1 Y Y2 2 0.2020 0.0025 0.4015 1 Y Y3 2 0.3989 0.9996 0.7974 1 Y Y4 1 0.0000 0.5000 0.5000 1 Ho Ho5 2 0.4014 0.5015 0.3022 1 ]
agm001732751
AlN2SeW
data_[Al1W1Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7726] _cell_length_b [3.7726] _cell_length_c [4.9129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlWSeN2] _chemical_formula_sum '[Al1 W1 Se1 N2]' _cell_volume [69.9212] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 W W1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm006064920
Al3Ga4Tb
data_[Tb2Al6Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3834] _cell_length_b [6.7827] _cell_length_c [14.0586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TbAl3Ga4] _chemical_formula_sum '[Tb2 Al6 Ga8]' _cell_volume [322.6291] _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 0.5000 0.5000 1 Al Al1 4 0.0000 0.0000 0.1850 1 Al Al2 2 0.0000 0.5000 0.0000 1 Ga Ga3 8 0.0000 0.1899 0.6466 1 ]
agm004749167
Ce2N2SmSn
data_[Ce2Sm1Sn1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5172] _cell_length_b [4.5172] _cell_length_c [6.6823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2SmSnN2] _chemical_formula_sum '[Ce2 Sm1 Sn1 N2]' _cell_volume [136.3515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.5000 0.5000 0.2256 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm003444445
PbTl2Tm4
data_[Tm8Tl4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6461] _cell_length_b [6.5992] _cell_length_c [10.7659] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5225] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tm4Tl2Pb] _chemical_formula_sum '[Tm8 Tl4 Pb2]' _cell_volume [391.5914] _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 [ Tm Tm0 4 0.3362 0.5052 0.7325 1 Tm Tm1 2 0.1116 0.7500 0.1389 1 Tm Tm2 2 0.2462 0.2500 0.4451 1 Tl Tl3 2 0.2092 0.7500 0.4374 1 Tl Tl4 2 0.4560 0.2500 0.9932 1 Pb Pb5 2 0.0915 0.2500 0.1623 1 ]
agm005460657
Fe4OsP
data_[Fe16P4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6389] _cell_length_b [6.6389] _cell_length_c [6.6389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Fe4POs] _chemical_formula_sum '[Fe16 P4 Os4]' _cell_volume [292.6120] _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 16 0.1249 0.1249 0.6249 1 P P1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 ]
agm002935420
AuNa2S2
data_[Na4Au2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5665] _cell_length_b [5.5665] _cell_length_c [10.5044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2AuS2] _chemical_formula_sum '[Na4 Au2 S4]' _cell_volume [325.4844] _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 0.5000 0.2500 1 Au Au1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.2155 1 ]
agm002494752
CrH3Mg
data_[Mg1Cr1H3] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7144] _cell_length_b [3.7144] _cell_length_c [3.7144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgCrH3] _chemical_formula_sum '[Mg1 Cr1 H3]' _cell_volume [51.2483] _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 Cr Cr1 1 0.5000 0.5000 0.5000 1 H H2 3 0.0000 0.0000 0.5000 1 ]
agm001106492
HgHoI3
data_[Ho1Hg1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.0195] _cell_length_b [6.0195] _cell_length_c [6.0195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HoHgI3] _chemical_formula_sum '[Ho1 Hg1 I3]' _cell_volume [218.1148] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 I I2 3 0.0000 0.0000 0.5000 1 ]
agm003467308
La5Pr2Tb
data_[La20Tb4Pr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7677] _cell_length_b [12.2284] _cell_length_c [16.7346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La5TbPr2] _chemical_formula_sum '[La20 Tb4 Pr8]' _cell_volume [1180.2899] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.0775 0.0933 1 La La1 8 0.0000 0.3861 0.0529 1 Tb Tb2 4 0.0000 0.2509 0.2500 1 La La3 4 0.0000 0.4659 0.7500 1 Pr Pr4 8 0.0000 0.2243 0.6331 1 ]
agm004348504
SbSi2Zr
data_[Zr4Si8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8605] _cell_length_b [6.8605] _cell_length_c [6.8605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrSi2Sb] _chemical_formula_sum '[Zr4 Si8 Sb4]' _cell_volume [322.9030] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.2500 0.2500 0.2500 1 Sb Sb3 4 0.0000 0.0000 0.5000 1 ]
mp-2219519
Co4F2MgO6
data_[Mg2Co8O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2658] _cell_length_b [6.1092] _cell_length_c [5.8432] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1467] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgCo4(O3F)2] _chemical_formula_sum '[Mg2 Co8 O12 F4]' _cell_volume [294.2963] _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 0.2024 0.5000 0.4876 1 Co Co1 2 0.0062 0.0000 0.9968 1 Co Co2 2 0.0305 0.0000 0.5038 1 Co Co3 2 0.3947 0.0000 0.2437 1 Co Co4 2 0.4608 0.0000 0.7655 1 O O5 4 0.0062 0.3077 0.5039 1 O O6 4 0.4836 0.1953 0.0108 1 O O7 2 0.1732 0.0000 0.2562 1 O O8 2 0.3785 0.5000 0.7234 1 F F9 2 0.2137 0.0000 0.7558 1 F F10 2 0.3283 0.5000 0.2377 1 ]
agm005041576
GaHNaO3
data_[Na2Ga2H2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2108] _cell_length_b [3.0957] _cell_length_c [7.2437] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3757] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NaGaHO3] _chemical_formula_sum '[Na2 Ga2 H2 O6]' _cell_volume [132.9153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0400 0.2500 0.2949 1 Ga Ga1 2 0.4704 0.2500 0.6782 1 H H2 2 0.3035 0.2500 0.9543 1 O O3 2 0.2379 0.2500 0.8086 1 O O4 2 0.3176 0.7500 0.5001 1 O O5 2 0.3579 0.2500 0.1863 1 ]
agm002730075
Co2SSr
data_[Sr4Co8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3184] _cell_length_b [6.3184] _cell_length_c [6.3184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrCo2S] _chemical_formula_sum '[Sr4 Co8 S4]' _cell_volume [252.2426] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Co Co1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm004548485
Ag2BaCd2Na2
data_[Ba3Na6Cd6Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9657] _cell_length_b [4.9657] _cell_length_c [28.7909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaNa2(CdAg)2] _chemical_formula_sum '[Ba3 Na6 Cd6 Ag6]' _cell_volume [614.8285] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Na Na1 6 0.0000 0.0000 0.1350 1 Cd Cd2 6 0.0000 0.0000 0.2526 1 Ag Ag3 6 0.0000 0.0000 0.4145 1 ]
agm005653189
As2PTm3
data_[Tm48As32P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.0505] _cell_length_b [11.3864] _cell_length_c [24.1380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Tm3As2P] _chemical_formula_sum '[Tm48 As32 P16]' _cell_volume [2212.6197] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 32 0.0027 0.2474 0.0845 1 Tm Tm1 16 0.0059 0.2500 0.2500 1 As As2 16 0.0000 0.0000 0.2504 1 As As3 16 0.0000 0.0000 0.4172 1 P P4 16 0.0000 0.0000 0.0833 1 ]
oqmd-2094402
BCoMgZn
data_[Mg4Zn4Co4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6874] _cell_length_b [5.6874] _cell_length_c [5.6874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgZnCoB] _chemical_formula_sum '[Mg4 Zn4 Co4 B4]' _cell_volume [183.9688] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.0000 1 ]
oqmd-6012217
N2OPmSb
data_[Pm4Sb4N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [8.1299] _cell_length_b [5.6814] _cell_length_c [5.6680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [PmSbN2O] _chemical_formula_sum '[Pm4 Sb4 N8 O4]' _cell_volume [261.8017] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.5228 0.7126 1 Sb Sb1 4 0.0000 0.0000 0.7152 1 N N2 8 0.0608 0.7491 0.9649 1 O O3 4 0.2500 0.1017 0.7230 1 ]
agm002980658
Ge2ReTa2
data_[Ta4Re2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4046] _cell_length_b [6.4046] _cell_length_c [3.9962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta2ReGe2] _chemical_formula_sum '[Ta4 Re2 Ge4]' _cell_volume [163.9207] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1637 0.6637 0.5000 1 Re Re1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1397 0.3603 0.0000 1 ]
agm004158238
FeOsW2
data_[Fe1Os1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1209] _cell_length_b [3.1209] _cell_length_c [6.0247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [FeOsW2] _chemical_formula_sum '[Fe1 Os1 W2]' _cell_volume [58.6795] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.4885 1 Os Os1 1 0.5000 0.5000 0.7438 1 W W2 1 0.0000 0.0000 0.9935 1 W W3 1 0.5000 0.5000 0.2742 1 ]
agm001452229
CdGa2VZr
data_[Zr1V1Cd1Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6560] _cell_length_b [4.6560] _cell_length_c [4.9440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrVCdGa2] _chemical_formula_sum '[Zr1 V1 Cd1 Ga2]' _cell_volume [107.1764] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Ga Ga3 2 0.0000 0.5000 0.0000 1 ]
agm005815327
Cs3H2Sb
data_[Cs6Sb2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1546] _cell_length_b [6.1710] _cell_length_c [14.6836] _cell_angle_alpha [90.8995] _cell_angle_beta [90.1599] _cell_angle_gamma [90.0661] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cs3SbH2] _chemical_formula_sum '[Cs6 Sb2 H4]' _cell_volume [467.0042] _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 0.2486 0.2650 0.3372 1 Cs Cs1 2 0.2498 0.2385 0.6080 1 Cs Cs2 2 0.2499 0.7467 0.9115 1 Sb Sb3 2 0.2575 0.7579 0.1798 1 H H4 2 0.0857 0.2457 0.8161 1 H H5 2 0.2507 0.7419 0.5453 1 ]
agm004437608
AlCrY2
data_[Y6Al3Cr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4580] _cell_length_b [3.4580] _cell_length_c [28.5971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Y2AlCr] _chemical_formula_sum '[Y6 Al3 Cr3]' _cell_volume [296.1371] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.7621 1 Y Y1 3 0.0000 0.0000 0.9886 1 Al Al2 3 0.0000 0.0000 0.5109 1 Cr Cr3 3 0.0000 0.0000 0.2385 1 ]
agm005121555
BaKNa2
data_[K3Ba3Na6] 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 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3016] _cell_length_b [4.3016] _cell_length_c [40.1547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KBaNa2] _chemical_formula_sum '[K3 Ba3 Na6]' _cell_volume [643.4570] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.3333 1 Ba Ba1 3 0.0000 0.0000 0.5001 1 Na Na2 3 0.0000 0.0000 0.7519 1 Na Na3 3 0.0000 0.0000 0.9148 1 ]
agm004143727
AsBrW2
data_[As2W4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2744] _cell_length_b [3.3016] _cell_length_c [7.7581] _cell_angle_alpha [90.0000] _cell_angle_beta [95.0417] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AsW2Br] _chemical_formula_sum '[As2 W4 Br2]' _cell_volume [211.1232] _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 [ As As0 2 0.4931 0.0000 0.6339 1 W W1 2 0.0985 0.0000 0.8992 1 W W2 2 0.2795 0.5000 0.7548 1 Br Br3 2 0.1289 0.0000 0.2121 1 ]
agm001717116
I2PtTeZn
data_[Zn1Te1Pt1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6089] _cell_length_b [5.6089] _cell_length_c [5.2391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnTePtI2] _chemical_formula_sum '[Zn1 Te1 Pt1 I2]' _cell_volume [164.8192] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
oqmd-5516344
AlRhZr
data_[Zr3Al3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1365] _cell_length_b [7.1365] _cell_length_c [3.5622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ZrAlRh] _chemical_formula_sum '[Zr3 Al3 Rh3]' _cell_volume [157.1174] _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 [ Zr Zr0 3 0.0000 0.4087 0.5000 1 Al Al1 3 0.0000 0.7458 0.0000 1 Rh Rh2 2 0.3333 0.6667 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
agm003771761
Cd6HoSm
data_[Sm2Ho2Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.9031] _cell_length_b [7.1695] _cell_length_c [10.9858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SmHoCd6] _chemical_formula_sum '[Sm2 Ho2 Cd12]' _cell_volume [386.1849] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.5000 0.0000 0.3866 1 Ho Ho1 2 0.0000 0.0000 0.1126 1 Cd Cd2 4 0.0000 0.2149 0.8431 1 Cd Cd3 4 0.5000 0.2177 0.6555 1 Cd Cd4 2 0.0000 0.0000 0.5782 1 Cd Cd5 2 0.5000 0.0000 0.9250 1 ]
agm004143879
FeHgTc2
data_[Fe1Tc2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8741] _cell_length_b [2.8741] _cell_length_c [7.6198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [FeTc2Hg] _chemical_formula_sum '[Fe1 Tc2 Hg1]' _cell_volume [62.9417] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.4768 1 Tc Tc1 1 0.0000 0.0000 0.0350 1 Tc Tc2 1 0.5000 0.5000 0.2462 1 Hg Hg3 1 0.5000 0.5000 0.7420 1 ]
agm005575962
Al3Ni2Sm3
data_[Sm12Al12Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0566] _cell_length_b [15.1687] _cell_length_c [5.4967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sm3Al3Ni2] _chemical_formula_sum '[Sm12 Al12 Ni8]' _cell_volume [671.7416] _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 8 0.0381 0.6111 0.6082 1 Sm Sm1 4 0.1842 0.7500 0.1074 1 Al Al2 8 0.1772 0.5341 0.1061 1 Al Al3 4 0.1633 0.2500 0.0911 1 Ni Ni4 8 0.1079 0.1050 0.8747 1 ]
agm001936235
NdScY2
data_[Nd3Y6Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5375] _cell_length_b [3.5375] _cell_length_c [34.2629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdY2Sc] _chemical_formula_sum '[Nd3 Y6 Sc3]' _cell_volume [371.3199] _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 3 -0.0000 -0.0000 0.5000 1 Y Y1 6 0.0000 0.0000 0.2542 1 Sc Sc2 3 0.0000 0.0000 0.0000 1 ]
agm002340499
H4UZn
data_[U4Zn4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [4.5203] _cell_length_b [11.1122] _cell_length_c [4.1785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [UZnH4] _chemical_formula_sum '[U4 Zn4 H16]' _cell_volume [209.8878] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.2500 0.1414 0.0651 1 Zn Zn1 4 0.2500 0.4227 0.0665 1 H H2 8 0.0387 0.1931 0.5600 1 H H3 4 0.0000 0.0000 0.2754 1 H H4 4 0.2500 0.4345 0.4733 1 ]
oqmd-6237340
CrP2RbS5Se2
data_[Rb2Cr2P4Se4S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.7622] _cell_length_b [9.8814] _cell_length_c [6.8014] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4775] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [RbCrP2Se2S5] _chemical_formula_sum '[Rb2 Cr2 P4 Se4 S10]' _cell_volume [583.8830] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.8923 0.5000 1 Cr Cr1 2 0.0000 0.4842 0.0000 1 P P2 4 0.2009 0.1438 0.0740 1 Se Se3 4 0.1559 0.5119 0.7141 1 S S4 4 0.1490 0.3190 0.2064 1 S S5 4 0.1771 0.6526 0.1604 1 S S6 2 0.0000 0.0187 0.0000 1 ]
agm002974642
CuSe2Te2
data_[Cu2Te4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5719] _cell_length_b [7.5719] _cell_length_c [4.6265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cu(TeSe)2] _chemical_formula_sum '[Cu2 Te4 Se4]' _cell_volume [265.2512] _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 [ Cu Cu0 2 0.0000 0.0000 0.0000 1 Te Te1 4 0.2034 0.2966 0.0000 1 Se Se2 4 0.1679 0.6679 0.5000 1 ]
agm2000124928
N2Na
data_[Na2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.3421] _cell_length_b [4.7696] _cell_length_c [17.7443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [NaN2] _chemical_formula_sum '[Na2 N4]' _cell_volume [282.8537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.4283 1 N N1 4 0.0000 0.1240 0.5773 1 ]
agm004826293
CeSe4Th2Tm
data_[Ce1Tm1Th2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0803] _cell_length_b [4.1022] _cell_length_c [7.3660] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6910] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeTm(ThSe2)2] _chemical_formula_sum '[Ce1 Tm1 Th2 Se4]' _cell_volume [202.6644] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Tm Tm1 1 0.5000 0.5000 0.0000 1 Th Th2 1 0.0000 0.5000 0.5000 1 Th Th3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2543 0.5000 0.2397 1 Se Se5 2 0.2625 0.0000 0.7654 1 ]
agm001158549
AcCaEu2
data_[Ca1Ac1Eu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9163] _cell_length_b [3.9163] _cell_length_c [11.2355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAcEu2] _chemical_formula_sum '[Ca1 Ac1 Eu2]' _cell_volume [172.3196] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Ac Ac1 1 0.5000 0.5000 0.0000 1 Eu Eu2 2 0.0000 0.0000 0.2495 1 ]
agm005748536
NSnTi2
data_[Ti2Sn1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.0477] _cell_length_b [3.0477] _cell_length_c [7.2683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ti2SnN] _chemical_formula_sum '[Ti2 Sn1 N1]' _cell_volume [58.4647] _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 2 0.6667 0.3333 0.3217 1 Sn Sn1 1 0.3333 0.6667 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 ]
agm002178381
Cu5PTl
data_[Tl1Cu5P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9508] _cell_length_b [3.9508] _cell_length_c [6.4904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCu5P] _chemical_formula_sum '[Tl1 Cu5 P1]' _cell_volume [101.3088] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.3004 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 P P3 1 0.0000 0.0000 0.5000 1 ]
oqmd-6512057
Bi2Mg2NaRb
data_[Rb1Na1Mg2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.8507] _cell_length_b [4.8507] _cell_length_c [8.5605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [RbNa(MgBi)2] _chemical_formula_sum '[Rb1 Na1 Mg2 Bi2]' _cell_volume [201.4208] _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 0.5000 0.5000 0.3578 1 Na Na1 1 0.0000 0.0000 0.6758 1 Mg Mg2 2 0.0000 0.5000 0.9933 1 Bi Bi3 1 0.0000 0.0000 0.1984 1 Bi Bi4 1 0.5000 0.5000 0.7814 1 ]
agm001811331
CaCd2Cs
data_[Cs1Ca1Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2335] _cell_length_b [4.2335] _cell_length_c [8.6875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCaCd2] _chemical_formula_sum '[Cs1 Ca1 Cd2]' _cell_volume [155.7046] _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 0.5000 0.5000 0.5000 1 Ca Ca1 1 0.5000 0.5000 0.0000 1 Cd Cd2 2 0.0000 0.0000 0.1742 1 ]
agm005730258
B10NiPa2
data_[Pa4Ni2B20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.5516] _cell_length_b [11.0081] _cell_length_c [4.1180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Pa2NiB10] _chemical_formula_sum '[Pa4 Ni2 B20]' _cell_volume [251.6634] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.1870 0.3611 0.5000 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 B B2 8 0.1997 0.1138 0.3026 1 B B3 4 0.0299 0.1876 0.0000 1 B B4 4 0.1254 0.5392 0.0000 1 B B5 4 0.1559 0.6979 0.0000 1 ]
agm002690467
Li2NSr
data_[Sr4Li8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1755] _cell_length_b [6.1755] _cell_length_c [6.1755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrLi2N] _chemical_formula_sum '[Sr4 Li8 N4]' _cell_volume [235.5126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Li Li1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 ]
agm002620418
Ge3PtV
data_[V1Ge3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6920] _cell_length_b [4.6920] _cell_length_c [4.6920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VGe3Pt] _chemical_formula_sum '[V1 Ge3 Pt1]' _cell_volume [103.2969] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1 Ge Ge1 3 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]