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agm001419671
BrInLa2O
data_[La2In1Br1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8218] _cell_length_b [5.8218] _cell_length_c [4.1709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2InBrO] _chemical_formula_sum '[La2 In1 Br1 O1]' _cell_volume [141.3686] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
agm004563671
Ca2Cu2DyS4
data_[Ca4Dy2Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3169] _cell_length_b [3.7329] _cell_length_c [7.1556] _cell_angle_alpha [90.0000] _cell_angle_beta [112.9891] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Dy(CuS2)2] _chemical_formula_sum '[Ca4 Dy2 Cu4 S8]' _cell_volume [352.0474] _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 0.1344 0.0000 0.5802 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1871 0.5000 0.0236 1 S S3 4 0.0307 0.5000 0.7451 1 S S4 4 0.2028 0.0000 0.2442 1 ]
agm001749397
FeNO2Os
data_[Fe1Os1N1O2] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6951] _cell_length_b [3.6951] _cell_length_c [3.6100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeOsNO2] _chemical_formula_sum '[Fe1 Os1 N1 O2]' _cell_volume [49.2908] _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 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
oqmd-4588933
CdHoNaTe3
data_[Na4Ho4Cd4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3662] _cell_length_b [14.9011] _cell_length_c [11.6552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaHoCdTe3] _chemical_formula_sum '[Na4 Ho4 Cd4 Te12]' _cell_volume [758.2952] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.2322 0.7500 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.4697 0.2500 1 Te Te3 8 0.0000 0.3595 0.0553 1 Te Te4 4 0.0000 0.0920 0.2500 1 ]
agm002896802
PtTe2W
data_[Te8Pt4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1629] _cell_length_b [6.1629] _cell_length_c [11.7244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Te2PtW] _chemical_formula_sum '[Te8 Pt4 W4]' _cell_volume [445.3122] _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 8 0.2480 0.2500 0.6250 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.0000 0.5000 1 ]
agm002545494
ClNaRh3
data_[Na1Rh3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4667] _cell_length_b [4.4667] _cell_length_c [4.4667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaRh3Cl] _chemical_formula_sum '[Na1 Rh3 Cl1]' _cell_volume [89.1181] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Rh Rh1 3 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 ]
agm005557363
Ba3Cd2Ga2
data_[Ba6Cd4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9879] _cell_length_b [4.4815] _cell_length_c [9.5095] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1765] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba3(CdGa)2] _chemical_formula_sum '[Ba6 Cd4 Ga4]' _cell_volume [500.9149] _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 0.1919 0.5000 0.6521 1 Ba Ba1 2 0.0000 0.5000 0.0000 1 Cd Cd2 4 0.0165 0.0000 0.3324 1 Ga Ga3 4 0.2006 0.0000 0.9424 1 ]
agm004667222
Ac3InPb2Pd6
data_[Ac3In1Pd6Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0955] _cell_length_b [6.0955] _cell_length_c [9.1799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ac3In(Pd3Pb)2] _chemical_formula_sum '[Ac3 In1 Pd6 Pb2]' _cell_volume [295.3867] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.3333 0.6667 0.6322 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Pd Pd3 6 0.1766 0.8234 0.2867 1 Pb Pb4 2 0.3333 0.6667 0.0273 1 ]
agm005862942
HgPb8Sb2
data_[Hg2Sb4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7744] _cell_length_b [13.0220] _cell_length_c [6.2050] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hg(SbPb4)2] _chemical_formula_sum '[Hg2 Sb4 Pb16]' _cell_volume [720.5462] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.3445 0.5000 1 Pb Pb2 8 0.1901 0.1323 0.5607 1 Pb Pb3 4 0.0000 0.2496 0.0000 1 Pb Pb4 4 0.1564 0.5000 0.9203 1 ]
agm004874697
AgAs2O8Pa
data_[Pa2Ag2As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.2313] _cell_length_b [7.2313] _cell_length_c [6.3982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PaAg(AsO4)2] _chemical_formula_sum '[Pa2 Ag2 As4 O16]' _cell_volume [334.5709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.5000 0.7500 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.0000 0.5000 1 As As3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1957 0.6548 1 O O5 8 0.0000 0.3246 0.0656 1 ]
agm005922273
Br2SbSc2
data_[Sc6Sb3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0022] _cell_length_b [4.0022] _cell_length_c [31.1223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc2SbBr2] _chemical_formula_sum '[Sc6 Sb3 Br6]' _cell_volume [431.7271] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.3876 1 Sb Sb1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.2266 1 ]
agm003423475
Ce3Sb2Tm
data_[Ce12Tm4Sb8] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2145] _cell_length_b [4.1037] _cell_length_c [9.5215] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3TmSb2] _chemical_formula_sum '[Ce12 Tm4 Sb8]' _cell_volume [660.9304] _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 0.0702 0.0000 0.6168 1 Ce Ce1 4 0.1331 0.5000 0.4897 1 Ce Ce2 4 0.2034 0.5000 0.9240 1 Tm Tm3 4 0.1004 0.0000 0.1109 1 Sb Sb4 4 0.0182 0.5000 0.8310 1 Sb Sb5 4 0.2354 0.5000 0.2784 1 ]
agm004092689
CoSiZr2
data_[Zr8Co4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4456] _cell_length_b [6.4456] _cell_length_c [6.4456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr2CoSi] _chemical_formula_sum '[Zr8 Co4 Si4]' _cell_volume [267.7907] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 Si Si3 4 0.2500 0.2500 0.7500 1 ]
agm005844007
Np2Pt9V
data_[Np2V1Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 V 1.6300 1.3500 0.7775 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0786] _cell_length_b [4.0786] _cell_length_c [12.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Np2VPt9] _chemical_formula_sum '[Np2 V1 Pt9]' _cell_volume [204.1049] _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 [ Np Np0 2 0.0000 0.0000 0.3268 1 V V1 1 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.1527 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3256 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
agm005586042
N10Pr4W3
data_[Pr8W6N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0040] _cell_length_b [4.0040] _cell_length_c [28.5964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr4W3N10] _chemical_formula_sum '[Pr8 W6 N20]' _cell_volume [458.4656] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.2979 1 Pr Pr1 4 0.0000 0.0000 0.4317 1 W W2 4 0.0000 0.0000 0.1423 1 W W3 2 0.0000 0.0000 0.0000 1 N N4 8 0.0000 0.5000 0.1401 1 N N5 4 0.0000 0.0000 0.0701 1 N N6 4 0.0000 0.0000 0.2128 1 N N7 4 0.0000 0.5000 0.0000 1 ]
agm003846761
AlSb3
data_[Al1Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0530] _cell_length_b [4.0530] _cell_length_c [7.6373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AlSb3] _chemical_formula_sum '[Al1 Sb3]' _cell_volume [108.6488] _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 Sb Sb1 2 0.6667 0.3333 0.2239 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
agm004034068
CoMg2Sr
data_[Sr3Mg6Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4742] _cell_length_b [4.4742] _cell_length_c [17.7348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrMg2Co] _chemical_formula_sum '[Sr3 Mg6 Co3]' _cell_volume [307.4558] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 Mg Mg1 6 0.0000 0.0000 0.2976 1 Co Co2 3 0.0000 0.0000 0.0000 1 ]
oqmd-2377835
Cu4FeMg2V
data_[Mg2V1Fe1Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2219] _cell_length_b [4.2219] _cell_length_c [5.9931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2VFeCu4] _chemical_formula_sum '[Mg2 V1 Fe1 Cu4]' _cell_volume [106.8222] _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 Mg Mg1 1 0.5000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.5000 1 Fe Fe3 1 0.5000 0.5000 0.0000 1 Cu Cu4 4 0.0000 0.5000 0.2448 1 ]
agm002321458
ReTb3
data_[Tb6Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2060] _cell_length_b [3.9410] _cell_length_c [8.0553] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7883] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tb3Re] _chemical_formula_sum '[Tb6 Re2]' _cell_volume [226.0758] _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 0.0925 0.2500 0.8227 1 Tb Tb1 2 0.2875 0.2500 0.4645 1 Tb Tb2 2 0.3937 0.7500 0.1284 1 Re Re3 2 0.3465 0.7500 0.7314 1 ]
agm001660597
FK2SrTe
data_[K2Sr1Te1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5501] _cell_length_b [5.5501] _cell_length_c [5.1747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2SrTeF] _chemical_formula_sum '[K2 Sr1 Te1 F1]' _cell_volume [159.3981] _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 0.0000 0.5000 0.0000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm004554637
Dy2Ho2PrSm2
data_[Pr2Sm4Dy4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3120] _cell_length_b [5.0721] _cell_length_c [8.0324] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1962] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrSm2(DyHo)2] _chemical_formula_sum '[Pr2 Sm4 Dy4 Ho4]' _cell_volume [456.1533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.1427 0.0000 0.4298 1 Dy Dy2 4 0.2147 0.5000 0.1426 1 Ho Ho3 4 0.0719 0.5000 0.7139 1 ]
oqmd-9937406
FeLu2Sn2
data_[Lu8Fe4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7883] _cell_length_b [4.4389] _cell_length_c [10.6326] _cell_angle_alpha [90.0000] _cell_angle_beta [116.8694] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Lu2FeSn2] _chemical_formula_sum '[Lu8 Fe4 Sn8]' _cell_volume [454.2016] _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 [ Lu Lu0 4 0.0097 0.0000 0.8371 1 Lu Lu1 4 0.1817 0.0000 0.6115 1 Fe Fe2 4 0.2175 0.5000 0.8494 1 Sn Sn3 4 0.0246 0.5000 0.3740 1 Sn Sn4 4 0.1548 0.5000 0.0690 1 ]
agm003628020
C2PaSc
data_[Sc3Pa3C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5026] _cell_length_b [3.5026] _cell_length_c [17.1389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScPaC2] _chemical_formula_sum '[Sc3 Pa3 C6]' _cell_volume [182.0928] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.8108 1 Pa Pa1 3 0.0000 0.0000 0.6405 1 C C2 3 0.0000 0.0000 0.0548 1 C C3 3 0.0000 0.0000 0.2271 1 ]
agm004433120
CaRu2
data_[Ca2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8877] _cell_length_b [3.7170] _cell_length_c [10.7088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaRu2] _chemical_formula_sum '[Ca2 Ru4]' _cell_volume [114.9417] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.0000 0.0000 0.2932 1 ]
agm005922961
Ru4SmTm3
data_[Sm3Tm9Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7791] _cell_length_b [4.7791] _cell_length_c [23.4751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmTm3Ru4] _chemical_formula_sum '[Sm3 Tm9 Ru12]' _cell_volume [464.3288] _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 [ Sm Sm0 3 0.0000 0.0000 0.0000 1 Tm Tm1 6 0.0000 0.0000 0.7518 1 Tm Tm2 3 -0.0000 -0.0000 0.5000 1 Ru Ru3 6 0.0000 0.0000 0.1260 1 Ru Ru4 6 0.0000 0.0000 0.3761 1 ]
agm2000040889
La2Te3
data_[La4Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pba2] _cell_length_a [6.0475] _cell_length_b [12.0562] _cell_length_c [18.4831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [32] _chemical_formula_structural [La2Te3] _chemical_formula_sum '[La4 Te6]' _cell_volume [1347.6027] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2285 0.3841 0.4998 1 Te Te1 4 0.2318 0.1307 0.4374 1 Te Te2 2 0.0000 0.5000 0.6256 1 ]
agm001138936
Dy2TlZn
data_[Dy2Tl1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6663] _cell_length_b [3.6663] _cell_length_c [7.4189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy2TlZn] _chemical_formula_sum '[Dy2 Tl1 Zn1]' _cell_volume [99.7223] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.2286 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Zn Zn2 1 0.5000 0.5000 0.0000 1 ]
agm002327001
AlIn2Pm
data_[Pm4Al4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3966] _cell_length_b [7.3966] _cell_length_c [7.3966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmAlIn2] _chemical_formula_sum '[Pm4 Al4 In8]' _cell_volume [404.6641] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 In In2 8 0.2500 0.2500 0.2500 1 ]
agm005036190
DyLiPrTe3
data_[Li2Pr2Dy2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.0219] _cell_length_b [4.2999] _cell_length_c [9.5571] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6889] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiPrDyTe3] _chemical_formula_sum '[Li2 Pr2 Dy2 Te6]' _cell_volume [360.2228] _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 0.0847 0.7500 0.5858 1 Pr Pr1 2 0.1902 0.7500 0.2336 1 Dy Dy2 2 0.3310 0.2500 0.8410 1 Te Te3 2 0.0930 0.7500 0.8749 1 Te Te4 2 0.2324 0.2500 0.5033 1 Te Te5 2 0.4340 0.2500 0.1753 1 ]
agm005568655
In7Sn2Tl2
data_[Tl4In14Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0719] _cell_length_b [11.1700] _cell_length_c [6.6065] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2718] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2In7Sn2] _chemical_formula_sum '[Tl4 In14 Sn4]' _cell_volume [635.7007] _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 [ Tl Tl0 4 0.0927 0.5000 0.8011 1 In In1 8 0.1694 0.2609 0.1688 1 In In2 4 0.1956 0.0000 0.5412 1 In In3 2 0.0000 0.0000 0.0000 1 Sn Sn4 4 0.0000 0.2401 0.5000 1 ]
agm004276392
K2TaY
data_[K8Y4Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2335] _cell_length_b [8.2335] _cell_length_c [8.2335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K2YTa] _chemical_formula_sum '[K8 Y4 Ta4]' _cell_volume [558.1493] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 K K1 4 0.2500 0.2500 0.7500 1 Y Y2 4 0.2500 0.2500 0.2500 1 Ta Ta3 4 0.0000 0.0000 0.5000 1 ]
agm002821239
CrPdSn2
data_[Cr4Sn8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5418] _cell_length_b [7.5418] _cell_length_c [6.0042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CrSn2Pd] _chemical_formula_sum '[Cr4 Sn8 Pd4]' _cell_volume [341.5122] _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 [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2339 0.2500 0.1250 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
agm004253446
AsK2Ni
data_[K4Ni2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3008] _cell_length_b [4.3008] _cell_length_c [10.2117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2NiAs] _chemical_formula_sum '[K4 Ni2 As2]' _cell_volume [188.8819] _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 4 0.0000 0.5000 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.0000 0.5000 1 ]
agm003742271
In4NdTb
data_[Tb2Nd2In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0116] _cell_length_b [5.2917] _cell_length_c [12.2405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbNdIn4] _chemical_formula_sum '[Tb2 Nd2 In8]' _cell_volume [324.6146] _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 Nd Nd1 2 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.3292 1 In In3 4 0.0000 0.5000 0.1803 1 ]
oqmd-8962464
Ba2Fe2O5
data_[Ba8Fe8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [15.8833] _cell_length_b [5.8636] _cell_length_c [5.7702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Ba2Fe2O5] _chemical_formula_sum '[Ba8 Fe8 O20]' _cell_volume [537.3991] _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 0.1151 0.0035 0.9986 1 Fe Fe1 4 0.0000 0.0000 0.5009 1 Fe Fe2 4 0.2500 0.5562 0.9905 1 O O3 8 0.0065 0.7468 0.7507 1 O O4 8 0.1387 0.0493 0.5124 1 O O5 4 0.2500 0.6923 0.6948 1 ]
oqmd-6225039
AlKLi2Sb2
data_[K4Li8Al4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.8989] _cell_length_b [10.0342] _cell_length_c [7.5158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [KLi2AlSb2] _chemical_formula_sum '[K4 Li8 Al4 Sb8]' _cell_volume [671.1164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2500 1 Li Li1 8 0.1498 0.1610 0.0000 1 Al Al2 4 0.0000 0.0000 0.2500 1 Sb Sb3 8 0.1687 0.1287 0.5000 1 ]
agm005677200
Cl2HZr
data_[Zr2H2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.9878] _cell_length_b [3.4575] _cell_length_c [7.6534] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7949] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZrHCl2] _chemical_formula_sum '[Zr2 H2 Cl4]' _cell_volume [155.0994] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.4581 0.0000 0.3750 1 H H1 2 0.2916 0.5000 0.3749 1 Cl Cl2 2 0.0600 0.0000 0.1253 1 Cl Cl3 2 0.1903 0.0000 0.6247 1 ]
agm001381420
BiCaInLi
data_[Li4Ca4In4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5744] _cell_length_b [7.5744] _cell_length_c [7.5744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCaInBi] _chemical_formula_sum '[Li4 Ca4 In4 Bi4]' _cell_volume [434.5621] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
agm005990784
Cd5Pr2Tl
data_[Pr8Tl4Cd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7516] _cell_length_b [17.9315] _cell_length_c [9.9880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr2TlCd5] _chemical_formula_sum '[Pr8 Tl4 Cd20]' _cell_volume [851.0105] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.1966 0.2500 1 Tl Tl2 4 0.0000 0.4545 0.7500 1 Cd Cd3 8 0.0000 0.1922 0.6048 1 Cd Cd4 8 0.0000 0.3535 0.5294 1 Cd Cd5 4 0.0000 0.3892 0.2500 1 ]
agm001541267
Ca2FOTa
data_[Ca2Ta1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3644] _cell_length_b [4.3644] _cell_length_c [5.2420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2TaOF] _chemical_formula_sum '[Ca2 Ta1 O1 F1]' _cell_volume [99.8491] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm004620308
Co2I3Nd6Tl
data_[Nd12Tl2Co4I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.3093] _cell_length_b [4.1156] _cell_length_c [9.6329] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4383] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6TlCo2I3] _chemical_formula_sum '[Nd12 Tl2 Co4 I6]' _cell_volume [759.2726] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0363 0.0000 0.2656 1 Nd Nd1 4 0.1676 0.5000 0.1528 1 Nd Nd2 4 0.1850 0.5000 0.5598 1 Tl Tl3 2 0.0000 0.5000 0.0000 1 Co Co4 4 0.1736 0.0000 0.3515 1 I I5 4 0.1623 0.0000 0.8395 1 I I6 2 0.0000 0.5000 0.5000 1 ]
agm005525490
CrP6Ta2
data_[Ta4Cr2P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.0511] _cell_length_b [6.0511] _cell_length_c [9.3033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ta2CrP6] _chemical_formula_sum '[Ta4 Cr2 P12]' _cell_volume [340.6426] _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 0.0000 0.0000 0.3287 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 P P2 8 0.2086 0.7914 0.1499 1 P P3 4 0.2203 0.7797 0.5000 1 ]
oqmd-2927528
CoPbSm
data_[Sm4Co4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9201] _cell_length_b [6.9201] _cell_length_c [6.9201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmCoPb] _chemical_formula_sum '[Sm4 Co4 Pb4]' _cell_volume [331.3908] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Co Co1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
agm003536059
Al2DySc8
data_[Dy2Sc16Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1755] _cell_length_b [13.9342] _cell_length_c [5.2224] _cell_angle_alpha [90.0000] _cell_angle_beta [117.8063] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy(Sc4Al)2] _chemical_formula_sum '[Dy2 Sc16 Al4]' _cell_volume [526.2351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.5000 1 Sc Sc1 8 0.2121 0.1197 0.1385 1 Sc Sc2 4 0.0000 0.2184 0.5000 1 Sc Sc3 4 0.0800 0.5000 0.2906 1 Al Al4 4 0.0000 0.3093 0.0000 1 ]
oqmd-2914697
CuPdTl
data_[Tl4Cu4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2363] _cell_length_b [6.2363] _cell_length_c [6.2363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlCuPd] _chemical_formula_sum '[Tl4 Cu4 Pd4]' _cell_volume [242.5335] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
agm002304552
GaO6Pr2Sb
data_[Pr2Ga1Sb1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6336] _cell_length_b [5.7518] _cell_length_c [5.8084] _cell_angle_alpha [92.1847] _cell_angle_beta [117.2301] _cell_angle_gamma [117.5812] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Pr2GaSbO6] _chemical_formula_sum '[Pr2 Ga1 Sb1 O6]' _cell_volume [140.6758] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.4868 0.7594 0.2187 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.5000 0.5000 1 O O3 2 0.1393 0.3232 0.8526 1 O O4 2 0.1462 0.8445 0.8311 1 O O5 2 0.4660 0.2128 0.3541 1 ]
agm001530395
CaKSeZr2
data_[K1Ca1Zr2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5009] _cell_length_b [5.5009] _cell_length_c [5.5377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCaZr2Se] _chemical_formula_sum '[K1 Ca1 Zr2 Se1]' _cell_volume [167.5693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Zr Zr2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
agm001696443
F2InN2
data_[In1N2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9059] _cell_length_b [4.9059] _cell_length_c [2.4479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In(NF)2] _chemical_formula_sum '[In1 N2 F2]' _cell_volume [58.9157] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 N N1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
agm002637192
AsOsRh2
data_[As4Os4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2248] _cell_length_b [6.2248] _cell_length_c [6.2248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AsOsRh2] _chemical_formula_sum '[As4 Os4 Rh8]' _cell_volume [241.2047] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.0000 0.0000 0.0000 1 Os Os1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
agm002817972
Ba2BiCo
data_[Ba8Co4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.8195] _cell_length_b [11.8195] _cell_length_c [4.9878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2CoBi] _chemical_formula_sum '[Ba8 Co4 Bi4]' _cell_volume [696.7969] _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 0.0678 0.2500 0.6250 1 Co Co1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
agm004106813
Ta2TeTl
data_[Ta2Tl1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4789] _cell_length_b [3.4789] _cell_length_c [7.8096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ta2TlTe] _chemical_formula_sum '[Ta2 Tl1 Te1]' _cell_volume [94.5173] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0408 1 Ta Ta1 1 0.5000 0.5000 0.2255 1 Tl Tl2 1 0.5000 0.5000 0.8078 1 Te Te3 1 0.0000 0.0000 0.4259 1 ]
agm001379064
FeLiPaSc
data_[Li4Sc4Pa4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5891] _cell_length_b [6.5891] _cell_length_c [6.5891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiScPaFe] _chemical_formula_sum '[Li4 Sc4 Pa4 Fe4]' _cell_volume [286.0747] _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 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Pa Pa2 4 0.0000 0.0000 0.5000 1 Fe Fe3 4 0.2500 0.2500 0.7500 1 ]
agm005579315
Pt2Rh3Tc3
data_[Tc6Pt4Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.7188] _cell_length_b [10.7406] _cell_length_c [8.2153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tc3Pt2Rh3] _chemical_formula_sum '[Tc6 Pt4 Rh6]' _cell_volume [239.8956] _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 [ Tc Tc0 4 0.0000 0.1279 0.9178 1 Tc Tc1 2 0.0000 0.0000 0.1668 1 Pt Pt2 4 0.0000 0.1287 0.4576 1 Rh Rh3 4 0.5000 0.2220 0.1899 1 Rh Rh4 2 0.5000 0.0000 0.7026 1 ]
agm002277344
Ge2PrSr
data_[Sr4Pr4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5533] _cell_length_b [7.5533] _cell_length_c [7.5533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrPrGe2] _chemical_formula_sum '[Sr4 Pr4 Ge8]' _cell_volume [430.9270] _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 Pr Pr1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
agm003094997
GaLiS2
data_[Li4Ga4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4542] _cell_length_b [3.5080] _cell_length_c [12.5333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiGaS2] _chemical_formula_sum '[Li4 Ga4 S8]' _cell_volume [371.7078] _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 0.2482 0.7500 0.1546 1 Ga Ga1 4 0.0571 0.7500 0.8950 1 S S2 4 0.0272 0.2500 0.7714 1 S S3 4 0.1876 0.2500 0.0142 1 ]
agm001306490
AcAuBiSi
data_[Ac4Si4Bi4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5324] _cell_length_b [7.5324] _cell_length_c [7.5324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcSiBiAu] _chemical_formula_sum '[Ac4 Si4 Bi4 Au4]' _cell_volume [427.3636] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm001302940
PdPrPtSm
data_[Pr4Sm4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2168] _cell_length_b [7.2168] _cell_length_c [7.2168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrSmPdPt] _chemical_formula_sum '[Pr4 Sm4 Pd4 Pt4]' _cell_volume [375.8606] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
agm004042735
AsSe2Y
data_[Y1As1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8466] _cell_length_b [4.8466] _cell_length_c [3.6873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YAsSe2] _chemical_formula_sum '[Y1 As1 Se2]' _cell_volume [86.6114] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 ]
agm005570175
Ac2Ca7Sr2
data_[Sr4Ca14Ac4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1290] _cell_length_b [9.6092] _cell_length_c [8.9955] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2541] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Ca7Ac2] _chemical_formula_sum '[Sr4 Ca14 Ac4]' _cell_volume [1020.4870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0568 0.5000 0.3169 1 Ca Ca1 8 0.2209 0.2984 0.6887 1 Ca Ca2 4 0.2292 0.5000 0.0359 1 Ca Ca3 2 0.0000 0.0000 0.5000 1 Ac Ac4 4 0.0000 0.1934 0.0000 1 ]
agm004923667
O6OsPuTl2
data_[Pu2Tl4Os2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8225] _cell_length_b [5.8225] _cell_length_c [10.9200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PuTl2OsO6] _chemical_formula_sum '[Pu2 Tl4 Os2 O12]' _cell_volume [370.2044] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 Os Os2 2 0.0000 0.0000 0.5000 1 O O3 8 0.2252 0.2252 0.5000 1 O O4 4 0.0000 0.0000 0.1725 1 ]
agm002579949
Bi3HfRu
data_[Hf1Bi3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2511] _cell_length_b [5.2511] _cell_length_c [5.2511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfBi3Ru] _chemical_formula_sum '[Hf1 Bi3 Ru1]' _cell_volume [144.7900] _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 [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Bi Bi1 3 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
agm002906461
CsMo2Zr
data_[Cs4Zr4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.9719] _cell_length_b [7.9719] _cell_length_c [5.7770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CsZrMo2] _chemical_formula_sum '[Cs4 Zr4 Mo8]' _cell_volume [367.1299] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Mo Mo2 8 0.2292 0.2500 0.6250 1 ]
agm001472729
AsSc2TcV
data_[Sc2V1Tc1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8962] _cell_length_b [4.8962] _cell_length_c [4.4411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2VTcAs] _chemical_formula_sum '[Sc2 V1 Tc1 As1]' _cell_volume [106.4655] _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 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 Tc Tc2 1 0.5000 0.5000 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
oqmd-7839346
AsF2KO2
data_[K2As2O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2509] _cell_length_b [3.6632] _cell_length_c [7.4051] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8467] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KAs(OF)2] _chemical_formula_sum '[K2 As2 O4 F4]' _cell_volume [161.4039] _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 0.1146 0.2500 0.2890 1 As As1 2 0.3690 0.2500 0.8394 1 O O2 2 0.1735 0.2500 0.6298 1 O O3 2 0.4222 0.7500 0.9082 1 F F4 2 0.1532 0.2500 0.9603 1 F F5 2 0.3921 0.7500 0.2518 1 ]
agm001389365
FeReScV
data_[Sc4V4Fe4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1376] _cell_length_b [6.1376] _cell_length_c [6.1376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScVFeRe] _chemical_formula_sum '[Sc4 V4 Fe4 Re4]' _cell_volume [231.2003] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 V V1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]
agm002005115
Mg2NbZn
data_[Mg6Nb3Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9334] _cell_length_b [2.9334] _cell_length_c [31.1094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg2NbZn] _chemical_formula_sum '[Mg6 Nb3 Zn3]' _cell_volume [231.8253] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 6 0.0000 0.0000 0.0920 1 Nb Nb1 3 0.0000 0.0000 0.0000 1 Zn Zn2 3 -0.0000 -0.0000 0.5000 1 ]
agm003830906
BrIn2La
data_[La1In2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7729] _cell_length_b [4.9261] _cell_length_c [6.1400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaIn2Br] _chemical_formula_sum '[La1 In2 Br1]' _cell_volume [114.1169] _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 0.5000 0.0000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.0000 0.5000 0.0000 1 ]
agm002274510
FeTa2
data_[Ta6Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1644] _cell_length_b [7.1644] _cell_length_c [3.2175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ta2Fe] _chemical_formula_sum '[Ta6 Fe3]' _cell_volume [143.0256] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 0.0000 0.4149 0.5000 1 Ta Ta1 3 0.0000 0.7435 0.0000 1 Fe Fe2 2 0.3333 0.6667 0.0000 1 Fe Fe3 1 0.0000 0.0000 0.5000 1 ]
agm005024227
LaTbThY3
data_[La2Tb2Y6Th2] 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 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 [8.0557] _cell_length_b [5.1038] _cell_length_c [10.2332] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9598] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LaTbY3Th] _chemical_formula_sum '[La2 Tb2 Y6 Th2]' _cell_volume [397.9069] _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 0.1735 0.2500 0.2930 1 Tb Tb1 2 0.4994 0.2500 0.6294 1 Y Y2 2 0.1715 0.7500 0.5455 1 Y Y3 2 0.1766 0.7500 0.0421 1 Y Y4 2 0.1782 0.2500 0.7946 1 Th Th5 2 0.4999 0.7500 0.8788 1 ]
agm004012098
AuTa2Tl
data_[Ta8Tl4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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 [6.7912] _cell_length_b [6.7912] _cell_length_c [6.7912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta2TlAu] _chemical_formula_sum '[Ta8 Tl4 Au4]' _cell_volume [313.2064] _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 Ta Ta1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm2000110879
AgTe2
data_[Ag1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.1923] _cell_length_b [3.1923] _cell_length_c [19.7794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [AgTe2] _chemical_formula_sum '[Ag1 Te2]' _cell_volume [201.5706] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.5000 1 Te Te1 2 0.0000 0.5000 0.6208 1 ]
agm001285422
CdGeNaTb
data_[Na4Tb4Cd4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2241] _cell_length_b [7.2241] _cell_length_c [7.2241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTbCdGe] _chemical_formula_sum '[Na4 Tb4 Cd4 Ge4]' _cell_volume [377.0102] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
agm002681353
HMnSc2
data_[Sc8Mn4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1660] _cell_length_b [6.1660] _cell_length_c [6.1660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2MnH] _chemical_formula_sum '[Sc8 Mn4 H4]' _cell_volume [234.4341] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.0000 0.0000 1 ]
agm004268612
PtScTa
data_[Sc2Ta2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2083] _cell_length_b [3.2083] _cell_length_c [10.7074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ScTaPt] _chemical_formula_sum '[Sc2 Ta2 Pt2]' _cell_volume [110.2134] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.3389 1 Ta Ta1 2 0.0000 0.0000 0.6551 1 Pt Pt2 2 0.0000 0.0000 0.0060 1 ]
oqmd-9070024
AlAuBr3Cl
data_[Al1Au1Br3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.2396] _cell_length_b [6.5549] _cell_length_c [7.0459] _cell_angle_alpha [63.0594] _cell_angle_beta [63.9288] _cell_angle_gamma [89.7834] _symmetry_Int_Tables_number [1] _chemical_formula_structural [AlAuBr3Cl] _chemical_formula_sum '[Al1 Au1 Br3 Cl1]' _cell_volume [223.7934] _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 0.7412 0.2392 0.5164 1 Au Au1 1 0.6153 0.5963 0.8023 1 Br Br2 1 0.3901 0.9063 0.7886 1 Br Br3 1 0.6139 0.5554 0.3170 1 Br Br4 1 0.8455 0.2948 0.7846 1 Cl Cl5 1 0.0440 0.1580 0.2910 1 ]
agm003636200
AsGa2Se
data_[Ga2As1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7714] _cell_length_b [4.1437] _cell_length_c [5.6170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ga2AsSe] _chemical_formula_sum '[Ga2 As1 Se1]' _cell_volume [87.7803] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.0230 1 Ga Ga1 1 0.5000 0.5000 0.2208 1 As As2 1 0.5000 0.0000 0.6310 1 Se Se3 1 0.0000 0.5000 0.6251 1 ]
agm005403612
As3LaRh3
data_[La2As6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.7208] _cell_length_b [6.7208] _cell_length_c [6.7208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [La(AsRh)3] _chemical_formula_sum '[La2 As6 Rh6]' _cell_volume [303.5740] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 As As1 6 0.0000 0.2500 0.5000 1 Rh Rh2 6 0.0000 0.5000 0.2500 1 ]
agm004589745
CsK2O7Tc2
data_[Cs3K6Tc6O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [6.8652] _cell_length_b [6.8652] _cell_length_c [24.4743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [CsK2Tc2O7] _chemical_formula_sum '[Cs3 K6 Tc6 O21]' _cell_volume [998.9561] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.5000 1 K K1 6 0.0000 0.0000 0.2252 1 Tc Tc2 6 0.0000 0.0000 0.0756 1 O O3 18 0.0012 0.2479 0.9005 1 O O4 3 0.0000 0.0000 0.0000 1 ]
oqmd-9692222
H2NO5Y
data_[Y2H4N2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.1669] _cell_length_b [3.6169] _cell_length_c [7.6718] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3410] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [YH2NO5] _chemical_formula_sum '[Y2 H4 N2 O10]' _cell_volume [170.0751] _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 0.2625 0.8930 0.0912 1 H H1 2 0.1684 0.3735 0.8064 1 H H2 2 0.4023 0.8992 0.7394 1 N N3 2 0.2211 0.2520 0.4284 1 O O4 2 0.1209 0.3819 0.2848 1 O O5 2 0.1238 0.3872 0.9245 1 O O6 2 0.1892 0.3815 0.5721 1 O O7 2 0.3512 0.9853 0.4129 1 O O8 2 0.4794 0.9008 0.8576 1 ]
agm001516307
BrLiMo2W
data_[Li1Mo2W1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7692] _cell_length_b [4.7692] _cell_length_c [5.3666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiMo2WBr] _chemical_formula_sum '[Li1 Mo2 W1 Br1]' _cell_volume [122.0661] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 W W2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
agm001350790
AgGdIrPa
data_[Gd4Pa4Ag4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0874] _cell_length_b [7.0874] _cell_length_c [7.0874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdPaAgIr] _chemical_formula_sum '[Gd4 Pa4 Ag4 Ir4]' _cell_volume [356.0113] _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 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
agm002966201
Ca2TiZn2
data_[Ca4Ti2Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2189] _cell_length_b [7.2189] _cell_length_c [4.6976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2TiZn2] _chemical_formula_sum '[Ca4 Ti2 Zn4]' _cell_volume [244.8023] _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 0.1776 0.6776 0.5000 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.1287 0.3713 0.0000 1 ]
agm003326868
Au2Cd3Pd3
data_[Cd3Pd3Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1079] _cell_length_b [4.1880] _cell_length_c [8.2134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Cd3Pd3Au2] _chemical_formula_sum '[Cd3 Pd3 Au2]' _cell_volume [141.3026] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.5000 0.5000 0.2652 1 Cd Cd1 1 0.5000 0.0000 0.0000 1 Pd Pd2 1 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.0000 0.5000 0.5000 1 Pd Pd4 1 0.5000 0.0000 0.5000 1 Au Au5 2 0.0000 0.0000 0.2564 1 ]
agm005557138
Pb2Rh3Sb2
data_[Sb4Rh6Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9186] _cell_length_b [7.0685] _cell_length_c [6.9541] _cell_angle_alpha [90.0000] _cell_angle_beta [112.5901] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sb2Rh3Pb2] _chemical_formula_sum '[Sb4 Rh6 Pb4]' _cell_volume [313.9930] _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 [ Sb Sb0 4 0.3630 0.1714 0.1552 1 Rh Rh1 4 0.2959 0.0076 0.7950 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.1367 0.6550 0.8957 1 ]
agm003384494
Na3Pu4S8
data_[Na6Pu8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1891] _cell_length_b [11.4862] _cell_length_c [7.9502] _cell_angle_alpha [90.0000] _cell_angle_beta [134.4134] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3(PuS2)4] _chemical_formula_sum '[Na6 Pu8 S16]' _cell_volume [729.8526] _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 0.2500 0.2500 0.5000 1 Na Na1 2 0.0000 0.0000 0.5000 1 Pu Pu2 4 0.2500 0.2500 0.0000 1 Pu Pu3 2 0.0000 0.0000 0.0000 1 Pu Pu4 2 0.0000 0.5000 0.5000 1 S S5 4 0.0000 0.2377 0.0000 1 S S6 4 0.0000 0.2578 0.5000 1 S S7 4 0.2444 0.0000 0.4633 1 S S8 4 0.2480 0.5000 0.9875 1 ]
agm002466432
FOs3Sb
data_[Sb1Os3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2962] _cell_length_b [4.2962] _cell_length_c [4.2962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SbOs3F] _chemical_formula_sum '[Sb1 Os3 F1]' _cell_volume [79.2982] _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 [ Sb Sb0 1 0.5000 0.5000 0.5000 1 Os Os1 3 0.0000 0.0000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
agm005061146
CaKO4Pa
data_[K4Ca4Pa4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.1609] _cell_length_b [7.2211] _cell_length_c [9.9849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [KCaPaO4] _chemical_formula_sum '[K4 Ca4 Pa4 O16]' _cell_volume [516.3188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2500 0.1352 1 Ca Ca1 4 0.2500 0.2500 0.7500 1 Pa Pa2 4 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.0357 0.7083 1 O O4 8 0.1921 0.7500 0.4921 1 ]
agm2000080390
MnSc2Te4
data_[Sc2Mn1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7559] _cell_length_b [7.7375] _cell_length_c [18.8252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sc2MnTe4] _chemical_formula_sum '[Sc2 Mn1 Te4]' _cell_volume [547.0882] _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 2 0.0000 0.2637 0.4627 1 Mn Mn1 1 0.0000 0.5000 0.5948 1 Te Te2 2 0.5000 0.2565 0.5907 1 Te Te3 1 0.5000 0.0000 0.4070 1 Te Te4 1 0.5000 0.5000 0.3916 1 ]
agm002750278
BaHf2Y
data_[Ba4Y4Hf8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7387] _cell_length_b [7.7387] _cell_length_c [7.7387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaYHf2] _chemical_formula_sum '[Ba4 Y4 Hf8]' _cell_volume [463.4484] _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 Y Y1 4 0.0000 0.0000 0.0000 1 Hf Hf2 8 0.2500 0.2500 0.2500 1 ]
agm002627601
BaMo3Zn
data_[Ba1Zn1Mo3] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9810] _cell_length_b [4.9810] _cell_length_c [4.9810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaZnMo3] _chemical_formula_sum '[Ba1 Zn1 Mo3]' _cell_volume [123.5772] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Mo Mo2 3 0.0000 0.0000 0.5000 1 ]
agm005694218
Ge2La6Sn
data_[La24Sn4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.0345] _cell_length_b [10.4067] _cell_length_c [10.8302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La6SnGe2] _chemical_formula_sum '[La24 Sn4 Ge8]' _cell_volume [1130.9485] _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 0.2038 0.2463 1 La La1 8 0.2101 0.5000 0.1777 1 La La2 8 0.2259 0.3146 0.5000 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 Sn Sn4 2 0.0000 0.0000 0.5000 1 Ge Ge5 4 0.0000 0.3699 0.0000 1 Ge Ge6 4 0.0000 0.5000 0.3831 1 ]
agm005040656
N3SrThV
data_[Sr2Th2V2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Th 1.3000 1.8000 1.0800 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6943] _cell_length_b [3.6052] _cell_length_c [7.7094] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4721] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrThVN3] _chemical_formula_sum '[Sr2 Th2 V2 N6]' _cell_volume [212.0401] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.1785 0.7500 0.1654 1 Th Th1 2 0.1781 0.7500 0.6309 1 V V2 2 0.4098 0.2500 0.9099 1 N N3 2 0.1283 0.2500 0.4190 1 N N4 2 0.1686 0.2500 0.8697 1 N N5 2 0.4826 0.7500 0.8465 1 ]
agm004641044
LiPu2S6Sc3
data_[Li2Pu4Sc6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5444] _cell_length_b [11.3423] _cell_length_c [6.6262] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2807] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiPu2(ScS2)3] _chemical_formula_sum '[Li2 Pu4 Sc6 S12]' _cell_volume [464.2684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.3333 0.0000 1 Sc Sc2 4 0.0000 0.1669 0.5000 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 S S4 8 0.2484 0.3370 0.7348 1 S S5 4 0.2381 0.0000 0.7367 1 ]
oqmd-6899809
Ce2Ir2Mg3NdPt
data_[Ce4Nd2Mg6Ir4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1485] _cell_length_b [13.0603] _cell_length_c [7.5425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ce2NdMg3Ir2Pt] _chemical_formula_sum '[Ce4 Nd2 Mg6 Ir4 Pt2]' _cell_volume [408.6582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.2081 0.2081 1 Nd Nd1 2 0.0000 0.0000 0.5855 1 Mg Mg2 4 0.5000 0.1204 0.8776 1 Mg Mg3 2 0.5000 0.0000 0.2437 1 Ir Ir4 4 0.5000 0.1642 0.5011 1 Pt Pt5 2 0.0000 0.0000 0.9972 1 ]
oqmd-3968143
BiHf2InPd2
data_[Hf8In4Bi4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4088] _cell_length_b [6.4088] _cell_length_c [12.8426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2InBiPd2] _chemical_formula_sum '[Hf8 In4 Bi4 Pd8]' _cell_volume [527.4823] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.0000 0.0000 0.2444 1 In In1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 Pd Pd3 8 0.2485 0.2500 0.1250 1 ]
agm001399530
CeInMgZr
data_[Ce4Mg4Zr4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3614] _cell_length_b [7.3614] _cell_length_c [7.3614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeMgZrIn] _chemical_formula_sum '[Ce4 Mg4 Zr4 In4]' _cell_volume [398.9216] _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 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Zr Zr2 4 0.2500 0.2500 0.7500 1 In In3 4 0.0000 0.0000 0.5000 1 ]
agm005587873
AcBaSr
data_[Ba4Sr4Ac4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [22.0068] _cell_length_b [4.1691] _cell_length_c [7.2205] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8853] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaSrAc] _chemical_formula_sum '[Ba4 Sr4 Ac4]' _cell_volume [626.8037] _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 0.0881 0.0000 0.2576 1 Sr Sr1 4 0.0889 0.5000 0.7576 1 Ac Ac2 4 0.2500 0.0000 0.7484 1 ]
agm005948909
As2Li8Pb
data_[Li16As4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3548] _cell_length_b [7.3183] _cell_length_c [11.7830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li8As2Pb] _chemical_formula_sum '[Li16 As4 Pb2]' _cell_volume [375.5204] _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 8 0.0000 0.2040 0.3361 1 Li Li1 4 0.0000 0.0000 0.1578 1 Li Li2 4 0.0000 0.3081 0.0000 1 As As3 4 0.0000 0.5000 0.2003 1 Pb Pb4 2 0.0000 0.5000 0.5000 1 ]
agm002716657
ORu2Sc
data_[Sc4Ru8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0399] _cell_length_b [6.0399] _cell_length_c [6.0399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScRu2O] _chemical_formula_sum '[Sc4 Ru8 O4]' _cell_volume [220.3377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Ru Ru1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
agm003629420
AsNiPa2
data_[Pa4Ni2As2] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8204] _cell_length_b [3.7724] _cell_length_c [8.1116] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pa2NiAs] _chemical_formula_sum '[Pa4 Ni2 As2]' _cell_volume [166.4303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.1857 0.7500 0.4025 1 Pa Pa1 2 0.2650 0.2500 0.0524 1 Ni Ni2 2 0.1559 0.7500 0.7846 1 As As3 2 0.3755 0.2500 0.7019 1 ]