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agm004005458
AgCoP2
data_[Co2Ag2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7741] _cell_length_b [6.4840] _cell_length_c [3.0564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CoAgP2] _chemical_formula_sum '[Co2 Ag2 P4]' _cell_volume [114.4289] _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 [ Co Co0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.5000 1 P P2 4 0.2500 0.2500 0.0000 1 ]
agm005139151
Cu2Ho2Rh5Zn
data_[Ho4Zn2Cu4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.2188] _cell_length_b [9.2188] _cell_length_c [3.8173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ho2ZnCu2Rh5] _chemical_formula_sum '[Ho4 Zn2 Cu4 Rh10]' _cell_volume [324.4206] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1748 0.3252 0.0000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1233 0.6233 0.0000 1 Rh Rh3 8 0.0675 0.7981 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
agm003321420
Er7Hg2Pd2
data_[Er14Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.9522] _cell_length_b [10.9052] _cell_length_c [7.0944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er7(HgPd)2] _chemical_formula_sum '[Er14 Hg4 Pd4]' _cell_volume [615.2331] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2500 0.2500 0.2576 1 Er Er1 4 0.0000 0.5000 0.2501 1 Er Er2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.1835 0.0000 0.5000 1 Pd Pd4 4 0.0000 0.2903 0.0000 1 ]
agm005833933
Cd10TlZn3
data_[Tl8Zn24Cd80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [13.8705] _cell_length_b [13.8705] _cell_length_c [13.8705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TlZn3Cd10] _chemical_formula_sum '[Tl8 Zn24 Cd80]' _cell_volume [2668.5320] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2500 0.2500 0.2500 1 Zn Zn1 24 0.0000 0.0000 0.2712 1 Cd Cd2 48 0.0000 0.1683 0.1683 1 Cd Cd3 32 0.1195 0.1195 0.3805 1 ]
agm004119337
HgReTa2
data_[Ta4Re2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8894] _cell_length_b [4.4322] _cell_length_c [8.1887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ta2ReHg] _chemical_formula_sum '[Ta4 Re2 Hg2]' _cell_volume [141.1643] _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 0.2635 1 Re Re1 2 0.0000 0.5000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.5000 1 ]
agm004421691
CrPt2Zn
data_[Zn3Cr3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7428] _cell_length_b [2.7428] _cell_length_c [26.5242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnCrPt2] _chemical_formula_sum '[Zn3 Cr3 Pt6]' _cell_volume [172.8041] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.0000 0.5029 1 Cr Cr1 3 0.0000 0.0000 0.2502 1 Pt Pt2 3 0.0000 0.0000 0.7533 1 Pt Pt3 3 0.0000 0.0000 0.9936 1 ]
agm005005199
COsSc2Th
data_[Th4Sc8Os4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.0813] _cell_length_b [6.0813] _cell_length_c [10.4038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [ThSc2OsC] _chemical_formula_sum '[Th4 Sc8 Os4 C4]' _cell_volume [384.7526] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.2500 1 Sc Sc1 8 0.1871 0.3129 0.0000 1 Os Os2 4 0.0000 0.5000 0.2500 1 C C3 4 0.0000 0.0000 0.0000 1 ]
agm004659220
ErHo3Sm6Tb2
data_[Tb4Sm12Ho6Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2089] _cell_length_b [10.7492] _cell_length_c [11.8155] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0454] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Sm6Ho3Er] _chemical_formula_sum '[Tb4 Sm12 Ho6 Er2]' _cell_volume [776.4871] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3333 0.0000 1 Sm Sm1 8 0.2497 0.3335 0.7496 1 Sm Sm2 4 0.2493 0.0000 0.7495 1 Ho Ho3 4 0.0000 0.1666 0.5000 1 Ho Ho4 2 0.0000 0.5000 0.5000 1 Er Er5 2 0.0000 0.0000 0.0000 1 ]
agm002661747
ClReTc2
data_[Re4Tc8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2208] _cell_length_b [6.2208] _cell_length_c [6.2208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ReTc2Cl] _chemical_formula_sum '[Re4 Tc8 Cl4]' _cell_volume [240.7352] _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 [ Tc Tc0 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
agm001645586
Ge2HgTcZn
data_[Zn1Tc1Hg1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7876] _cell_length_b [4.7876] _cell_length_c [5.0448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnTcHgGe2] _chemical_formula_sum '[Zn1 Tc1 Hg1 Ge2]' _cell_volume [115.6314] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Ge Ge3 2 0.0000 0.5000 0.0000 1 ]
oqmd-8694964
PdScTe3Tl
data_[Sc2Tl2Te6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.8149] _cell_length_b [4.0838] _cell_length_c [10.7632] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ScTlTe3Pd] _chemical_formula_sum '[Sc2 Tl2 Te6 Pd2]' _cell_volume [354.7169] _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 0.0377 0.7500 0.8453 1 Tl Tl1 2 0.4703 0.7500 0.7084 1 Te Te2 2 0.1909 0.2500 0.4537 1 Te Te3 2 0.1974 0.7500 0.1381 1 Te Te4 2 0.2805 0.2500 0.8533 1 Pd Pd5 2 0.0201 0.2500 0.6123 1 ]
oqmd-3536810
BeMnOTe
data_[Mn2Be2Te2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8089] _cell_length_b [3.8089] _cell_length_c [9.0485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [MnBeTeO] _chemical_formula_sum '[Mn2 Be2 Te2 O2]' _cell_volume [131.2756] _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 [ Mn Mn0 2 0.0000 0.5000 0.5810 1 Be Be1 2 0.0000 0.5000 0.8977 1 Te Te2 2 0.0000 0.5000 0.1643 1 O O3 2 0.0000 0.0000 0.5000 1 ]
agm005613542
AuIn2Pd3
data_[In16Pd24Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [8.7027] _cell_length_b [8.7027] _cell_length_c [11.9676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [In2Pd3Au] _chemical_formula_sum '[In16 Pd24 Au8]' _cell_volume [906.3865] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 16 0.0000 0.1876 0.8992 1 Pd Pd1 16 0.2141 0.2859 0.7500 1 Pd Pd2 8 0.0000 0.2500 0.1250 1 Au Au3 8 0.0000 0.0000 0.3801 1 ]
agm003622673
ErIrSc2
data_[Er4Sc8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7840] _cell_length_b [11.3858] _cell_length_c [8.4946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErSc2Ir] _chemical_formula_sum '[Er4 Sc8 Ir4]' _cell_volume [365.9818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0652 0.7500 1 Sc Sc1 8 0.0000 0.3559 0.5637 1 Ir Ir2 4 0.0000 0.2466 0.2500 1 ]
agm006047042
CsSe8Sn4
data_[Cs3Sn12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8247] _cell_length_b [7.8247] _cell_length_c [27.7171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs(SnSe2)4] _chemical_formula_sum '[Cs3 Sn12 Se24]' _cell_volume [1469.6411] _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 Sn Sn1 9 0.0000 0.5000 0.0000 1 Sn Sn2 3 0.0000 0.0000 0.0000 1 Se Se3 18 0.0012 0.5006 0.2757 1 Se Se4 6 0.0000 0.0000 0.2758 1 ]
agm003286812
Ho3Pd2
data_[Ho18Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7574] _cell_length_b [4.2459] _cell_length_c [10.6072] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5851] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho3Pd2] _chemical_formula_sum '[Ho18 Pd12]' _cell_volume [792.7521] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0368 0.5000 0.6593 1 Ho Ho1 4 0.1254 0.0000 0.2784 1 Ho Ho2 4 0.1714 0.0000 0.9549 1 Ho Ho3 4 0.2074 0.0000 0.6158 1 Ho Ho4 2 0.0000 0.5000 0.0000 1 Pd Pd5 4 0.0272 0.0000 0.8263 1 Pd Pd6 4 0.1342 0.5000 0.4629 1 Pd Pd7 4 0.1856 0.5000 0.1378 1 ]
agm002262667
Cl3ScTl
data_[Sc2Tl2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [9.8891] _cell_length_b [3.5008] _cell_length_c [8.1772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [ScTlCl3] _chemical_formula_sum '[Sc2 Tl2 Cl6]' _cell_volume [283.0893] _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 0.5000 1 Tl Tl1 2 0.2500 0.5000 0.9640 1 Cl Cl2 4 0.0386 0.5000 0.2784 1 Cl Cl3 2 0.2500 0.0000 0.5747 1 ]
agm005946059
AlPd3Sr3
data_[Sr12Al4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6970] _cell_length_b [4.4414] _cell_length_c [15.1573] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4163] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3AlPd3] _chemical_formula_sum '[Sr12 Al4 Pd12]' _cell_volume [733.0746] _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 0.0178 0.5000 0.3793 1 Sr Sr1 4 0.1004 0.5000 0.9230 1 Sr Sr2 4 0.2433 0.5000 0.2306 1 Al Al3 4 0.2394 0.0000 0.4158 1 Pd Pd4 4 0.0663 0.0000 0.2503 1 Pd Pd5 4 0.1094 0.0000 0.0793 1 Pd Pd6 4 0.1391 0.0000 0.5409 1 ]
agm001465890
Al2CsLaPd
data_[Cs1La1Al2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0402] _cell_length_b [5.0402] _cell_length_c [5.6627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsLaAl2Pd] _chemical_formula_sum '[Cs1 La1 Al2 Pd1]' _cell_volume [143.8540] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 La La1 1 0.0000 0.0000 0.5000 1 Al Al2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
agm002569639
Mo3PSe
data_[Mo3P1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5070] _cell_length_b [4.5070] _cell_length_c [4.5070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mo3PSe] _chemical_formula_sum '[Mo3 P1 Se1]' _cell_volume [91.5496] _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 [ Mo Mo0 3 0.0000 0.0000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
agm004838696
As4Ca2PaPu
data_[Ca2Pu1Pa1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2393] _cell_length_b [4.2142] _cell_length_c [7.2743] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ca2PuPaAs4] _chemical_formula_sum '[Ca2 Pu1 Pa1 As4]' _cell_volume [208.8981] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.0000 0.5000 1 Ca Ca1 1 0.5000 0.5000 0.0000 1 Pu Pu2 1 0.0000 0.5000 0.5000 1 Pa Pa3 1 0.0000 0.0000 0.0000 1 As As4 2 0.2306 0.0000 0.7495 1 As As5 2 0.2319 0.5000 0.2372 1 ]
agm005988893
Ac5Nd2Sr
data_[Sr2Ac10Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9311] _cell_length_b [12.0698] _cell_length_c [14.6821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrAc5Nd2] _chemical_formula_sum '[Sr2 Ac10 Nd4]' _cell_volume [696.6290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ac Ac1 8 0.0000 0.2296 0.3655 1 Ac Ac2 2 0.0000 0.5000 0.0000 1 Nd Nd3 4 0.0000 0.5000 0.2517 1 ]
agm003691150
Ga6MnNb12
data_[Mn3Nb36Ga18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.6594] _cell_length_b [9.6594] _cell_length_c [12.0975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Mn(Nb2Ga)6] _chemical_formula_sum '[Mn3 Nb36 Ga18]' _cell_volume [977.5287] _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 [ Mn Mn0 3 0.0000 0.0000 0.0000 1 Nb Nb1 18 0.0537 0.1864 0.8080 1 Nb Nb2 18 0.0707 0.8445 0.4165 1 Ga Ga3 18 0.0372 0.4477 0.7090 1 ]
agm002483957
AgGeOs3
data_[Ag1Ge1Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7947] _cell_length_b [4.7947] _cell_length_c [4.7947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AgGeOs3] _chemical_formula_sum '[Ag1 Ge1 Os3]' _cell_volume [110.2273] _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 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 Os Os2 3 0.0000 0.0000 0.5000 1 ]
oqmd-7187166
Bi2NbZn
data_[Nb4Zn4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2947] _cell_length_b [7.2947] _cell_length_c [7.2947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbZnBi2] _chemical_formula_sum '[Nb4 Zn4 Bi8]' _cell_volume [388.1747] _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 [ Nb Nb0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 Bi Bi3 4 0.2500 0.2500 0.2500 1 ]
agm001156155
NpTc2Tm
data_[Tm1Np1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Np 1.3600 1.7500 1.0000 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3387] _cell_length_b [3.3387] _cell_length_c [6.8760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmNpTc2] _chemical_formula_sum '[Tm1 Np1 Tc2]' _cell_volume [76.6466] _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 [ Tm Tm0 1 0.5000 0.5000 0.5000 1 Np Np1 1 0.5000 0.5000 0.0000 1 Tc Tc2 2 0.0000 0.0000 0.2139 1 ]
agm005459776
KPbRu4
data_[K4Ru16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6220] _cell_length_b [7.6220] _cell_length_c [7.6220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KRu4Pb] _chemical_formula_sum '[K4 Ru16 Pb4]' _cell_volume [442.8018] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 Ru Ru1 16 0.1259 0.1259 0.6259 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm002198441
As2HgSr
data_[Sr4Hg4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2820] _cell_length_b [4.2820] _cell_length_c [22.2261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrHgAs2] _chemical_formula_sum '[Sr4 Hg4 As8]' _cell_volume [407.5307] _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 0.1095 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 As As2 4 0.0000 0.0000 0.3352 1 As As3 4 0.0000 0.5000 0.0000 1 ]
oqmd-3718056
MgPa
data_[Mg4Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1565] _cell_length_b [6.1565] _cell_length_c [6.1565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgPa] _chemical_formula_sum '[Mg4 Pa4]' _cell_volume [233.3487] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 ]
agm002970663
As2CoRu2
data_[Co2As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0510] _cell_length_b [7.0510] _cell_length_c [2.9189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Co(AsRu)2] _chemical_formula_sum '[Co2 As4 Ru4]' _cell_volume [145.1191] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 As As1 4 0.1553 0.3447 0.0000 1 Ru Ru2 4 0.1459 0.6459 0.5000 1 ]
agm004781501
AlC4Pa2Sm
data_[Sm4Pa8Al4C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6327] _cell_length_b [11.7892] _cell_length_c [11.8939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmPa2AlC4] _chemical_formula_sum '[Sm4 Pa8 Al4 C16]' _cell_volume [509.3736] _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 0.1072 0.7500 1 Pa Pa1 8 0.0000 0.3698 0.5514 1 Al Al2 4 0.0000 0.1563 0.2500 1 C C3 8 0.0000 0.2566 0.1145 1 C C4 4 0.0000 0.0000 0.0000 1 C C5 4 0.0000 0.4362 0.7500 1 ]
agm002851028
AgMgSr2
data_[Sr8Mg4Ag4] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.0481] _cell_length_b [9.0481] _cell_length_c [7.3835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sr2MgAg] _chemical_formula_sum '[Sr8 Mg4 Ag4]' _cell_volume [604.4770] _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 8 0.2128 0.2500 0.1250 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
agm004362545
Be2CdLa
data_[La1Be2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7708] _cell_length_b [4.7708] _cell_length_c [3.5377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaBe2Cd] _chemical_formula_sum '[La1 Be2 Cd1]' _cell_volume [80.5199] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Be Be1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]
agm002511118
Ba3ILi
data_[Ba3Li1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.6922] _cell_length_b [6.6922] _cell_length_c [6.6922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ba3LiI] _chemical_formula_sum '[Ba3 Li1 I1]' _cell_volume [299.7178] _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 3 0.0000 0.0000 0.5000 1 Li Li1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
agm004507930
Ge3Pt4SmTb2
data_[Tb2Sm1Ge3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2586] _cell_length_b [4.2586] _cell_length_c [11.3685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2SmGe3Pt4] _chemical_formula_sum '[Tb2 Sm1 Ge3 Pt4]' _cell_volume [206.1769] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.7836 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.1238 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3371 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm003538396
Cu9Er2Nd
data_[Nd3Er6Cu27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2132] _cell_length_b [5.2132] _cell_length_c [24.6649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdEr2Cu9] _chemical_formula_sum '[Nd3 Er6 Cu27]' _cell_volume [580.5234] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Er Er1 6 0.0000 0.0000 0.1435 1 Cu Cu2 18 0.0002 0.5001 0.0831 1 Cu Cu3 6 0.0000 0.0000 0.3323 1 Cu Cu4 3 -0.0000 -0.0000 0.5000 1 ]
agm006133355
N5NaPu4
data_[Na2Pu8N10] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5121] _cell_length_b [4.7698] _cell_length_c [17.6696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NaPu4N5] _chemical_formula_sum '[Na2 Pu8 N10]' _cell_volume [295.9991] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.0000 0.2021 1 Pu Pu2 4 0.0000 0.0000 0.4053 1 N N3 4 0.0000 0.5000 0.1882 1 N N4 4 0.0000 0.5000 0.3788 1 N N5 2 0.0000 0.5000 0.0000 1 ]
oqmd-9412928
GeSe2Tm3
data_[Tm6Ge2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0741] _cell_length_b [5.7080] _cell_length_c [12.1766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tm3GeSe2] _chemical_formula_sum '[Tm6 Ge2 Se4]' _cell_volume [283.1641] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.5000 0.3420 1 Tm Tm1 2 0.0000 0.5000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.0000 0.3309 1 ]
agm001139552
CaCe2Zn
data_[Ca1Ce2Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8783] _cell_length_b [3.8783] _cell_length_c [8.0591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCe2Zn] _chemical_formula_sum '[Ca1 Ce2 Zn1]' _cell_volume [121.2214] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Ce Ce1 2 0.0000 0.0000 0.1754 1 Zn Zn2 1 0.5000 0.5000 0.0000 1 ]
agm005146398
Er2NdPrY5
data_[Pr4Nd4Y20Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6624] _cell_length_b [20.0906] _cell_length_c [10.5812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PrNdY5Er2] _chemical_formula_sum '[Pr4 Nd4 Y20 Er8]' _cell_volume [1203.7407] _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 0.1987 0.0144 1 Nd Nd1 4 0.0000 0.4164 0.4463 1 Y Y2 4 0.0000 0.0164 0.0247 1 Y Y3 4 0.0000 0.2794 0.3157 1 Y Y4 4 0.0000 0.2990 0.7072 1 Y Y5 4 0.0000 0.3889 0.0249 1 Y Y6 4 0.0000 0.4772 0.7354 1 Er Er7 4 0.0000 0.1108 0.7345 1 Er Er8 4 0.0000 0.1129 0.3209 1 ]
oqmd-2936574
Be3Mo2Zn2
data_[Be9Zn6Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9518] _cell_length_b [3.9518] _cell_length_c [19.1623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Be3(ZnMo)2] _chemical_formula_sum '[Be9 Zn6 Mo6]' _cell_volume [259.1587] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 3 0.0000 0.0000 0.1222 1 Be Be1 3 0.0000 0.0000 0.3770 1 Be Be2 3 0.0000 0.0000 0.6271 1 Zn Zn3 3 0.0000 0.0000 0.2466 1 Zn Zn4 3 0.0000 0.0000 0.7538 1 Mo Mo5 3 0.0000 0.0000 0.5057 1 Mo Mo6 3 0.0000 0.0000 0.9927 1 ]
agm002947943
Cd2TaTc2
data_[Ta2Cd4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6552] _cell_length_b [3.6552] _cell_length_c [14.4410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta(CdTc)2] _chemical_formula_sum '[Ta2 Cd4 Tc4]' _cell_volume [192.9419] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.4180 1 ]
agm005556068
Cl2F3Hg2
data_[Hg4Cl4F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3037] _cell_length_b [4.8861] _cell_length_c [7.6591] _cell_angle_alpha [90.0000] _cell_angle_beta [129.9808] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hg2Cl2F3] _chemical_formula_sum '[Hg4 Cl4 F6]' _cell_volume [324.1398] _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 4 0.0888 0.5000 0.8097 1 Cl Cl1 4 0.1732 0.5000 0.5561 1 F F2 4 0.1693 0.0000 0.8864 1 F F3 2 0.0000 0.5000 0.0000 1 ]
agm001509853
LaMnPtSn2
data_[La1Mn1Sn2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8416] _cell_length_b [5.8416] _cell_length_c [4.6152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaMnSn2Pt] _chemical_formula_sum '[La1 Mn1 Sn2 Pt1]' _cell_volume [157.4882] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
agm006007019
CdMg2Sr4
data_[Sr8Mg4Cd2] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.3350] _cell_length_b [8.3350] _cell_length_c [8.1865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr4Mg2Cd] _chemical_formula_sum '[Sr8 Mg4 Cd2]' _cell_volume [568.7311] _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 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.5000 0.0000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 ]
agm004897001
InLiO8Pu2
data_[Li2Pu4In2O16] 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 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.2391] _cell_length_b [5.2391] _cell_length_c [10.4061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LiPu2InO8] _chemical_formula_sum '[Li2 Pu4 In2 O16]' _cell_volume [285.6329] _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 2 0.0000 0.0000 0.5000 1 Pu Pu2 2 0.0000 0.5000 0.7500 1 In In3 2 0.0000 0.5000 0.2500 1 O O4 8 0.2208 0.7662 0.3567 1 O O5 8 0.2234 0.7251 0.6074 1 ]
agm001514895
GeHg2LiRu
data_[Li1Hg2Ge1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1915] _cell_length_b [5.1915] _cell_length_c [4.6061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHg2GeRu] _chemical_formula_sum '[Li1 Hg2 Ge1 Ru1]' _cell_volume [124.1401] _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 Hg Hg1 2 0.0000 0.5000 0.0000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
agm005989540
Ba2GeZn5
data_[Ba8Zn20Ge4] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9346] _cell_length_b [17.0887] _cell_length_c [9.2234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ba2Zn5Ge] _chemical_formula_sum '[Ba8 Zn20 Ge4]' _cell_volume [777.7699] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ba Ba1 4 0.0000 0.2097 0.2500 1 Zn Zn2 8 0.0000 0.1860 0.6079 1 Zn Zn3 8 0.0000 0.3504 0.5156 1 Zn Zn4 4 0.0000 0.4118 0.2500 1 Ge Ge5 4 0.0000 0.4367 0.7500 1 ]
agm001534288
BiI2MnTi
data_[Ti1Mn1Bi1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4016] _cell_length_b [6.4016] _cell_length_c [5.4954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiMnBiI2] _chemical_formula_sum '[Ti1 Mn1 Bi1 I2]' _cell_volume [225.2012] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
agm001507971
CaKLaPb2
data_[K1Ca1La1Pb2] 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 La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9286] _cell_length_b [5.9286] _cell_length_c [5.3757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCaLaPb2] _chemical_formula_sum '[K1 Ca1 La1 Pb2]' _cell_volume [188.9462] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 La La2 1 0.5000 0.5000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
oqmd-2585919
CuInPtZn
data_[Zn4In4Cu4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3317] _cell_length_b [6.3317] _cell_length_c [6.3317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnInCuPt] _chemical_formula_sum '[Zn4 In4 Cu4 Pt4]' _cell_volume [253.8386] _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 [ Zn Zn0 4 0.2500 0.2500 0.7500 1 In In1 4 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
agm004046048
Ba2FeRh
data_[Ba2Fe1Rh1] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5993] _cell_length_b [3.5993] _cell_length_c [9.4318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ba2FeRh] _chemical_formula_sum '[Ba2 Fe1 Rh1]' _cell_volume [122.1852] _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 0.9146 1 Ba Ba1 1 0.5000 0.5000 0.3369 1 Fe Fe2 1 0.0000 0.0000 0.5959 1 Rh Rh3 1 0.5000 0.5000 0.6526 1 ]
agm005924330
Au2CuPt2
data_[Cu1Pt2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3085] _cell_length_b [4.3085] _cell_length_c [5.5459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cu(PtAu)2] _chemical_formula_sum '[Cu1 Pt2 Au2]' _cell_volume [89.1563] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Pt Pt1 2 0.3333 0.6667 0.8728 1 Au Au2 2 0.3333 0.6667 0.3727 1 ]
agm001251413
Hg3Mn5O12
data_[Mn40Hg24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.7948] _cell_length_b [12.7948] _cell_length_c [12.7948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Mn5(HgO4)3] _chemical_formula_sum '[Mn40 Hg24 O96]' _cell_volume [2094.5831] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 24 0.0000 0.2500 0.3750 1 Mn Mn1 16 0.0000 0.0000 0.0000 1 Hg Hg2 24 0.0000 0.2500 0.1250 1 O O3 96 0.0236 0.5341 0.3511 1 ]
agm005855962
MgNa2Sn9
data_[Na2Mg1Sn9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8165] _cell_length_b [4.8165] _cell_length_c [13.7545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2MgSn9] _chemical_formula_sum '[Na2 Mg1 Sn9]' _cell_volume [319.0886] _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 2 0.0000 0.0000 0.3301 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.5000 0.1596 1 Sn Sn3 2 0.0000 0.5000 0.5000 1 Sn Sn4 2 0.5000 0.5000 0.3297 1 Sn Sn5 1 0.5000 0.5000 0.0000 1 ]
agm005663649
Au3MgZn2
data_[Mg4Zn8Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5522] _cell_length_b [13.6098] _cell_length_c [6.4897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MgZn2Au3] _chemical_formula_sum '[Mg4 Zn8 Au12]' _cell_volume [402.0641] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.3342 0.0000 1 Zn Zn1 4 0.0000 0.3286 0.5000 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.5000 1 Au Au4 8 0.0000 0.1629 0.2542 1 Au Au5 4 0.0000 0.5000 0.2590 1 ]
agm005539414
AlU
data_[U1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7486] _cell_length_b [2.7486] _cell_length_c [4.9008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [UAl] _chemical_formula_sum '[U1 Al1]' _cell_volume [37.0250] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 ]
agm2000116160
C3F7
data_[C3F7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [7.2948] _cell_length_b [7.2948] _cell_length_c [15.7546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [C3F7] _chemical_formula_sum '[C3 F7]' _cell_volume [726.0555] _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 [ C C0 3 0.0000 0.2739 0.5290 1 F F1 6 0.1681 0.3900 0.4811 1 F F2 1 0.0000 0.0000 0.5260 1 ]
agm004012510
Cr2KZn
data_[K1Zn1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1214] _cell_length_b [3.1214] _cell_length_c [8.2847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KZnCr2] _chemical_formula_sum '[K1 Zn1 Cr2]' _cell_volume [80.7188] _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 0.4974 1 Zn Zn1 1 0.0000 0.0000 0.8298 1 Cr Cr2 1 0.0000 0.0000 0.1534 1 Cr Cr3 1 0.5000 0.5000 0.0194 1 ]
agm005163704
N5Nd2NpRh
data_[Nd8Np4Rh4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Np 1.3600 1.7500 1.0000 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.4465] _cell_length_b [13.4273] _cell_length_c [10.8668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Nd2NpRhN5] _chemical_formula_sum '[Nd8 Np4 Rh4 N20]' _cell_volume [502.8916] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0971 0.6854 1 Nd Nd1 4 0.0000 0.1365 0.3050 1 Np Np2 4 0.0000 0.2082 0.0154 1 Rh Rh3 4 0.0000 0.4732 0.4546 1 N N4 4 0.0000 0.0572 0.0651 1 N N5 4 0.0000 0.2781 0.6403 1 N N6 4 0.0000 0.3189 0.3921 1 N N7 4 0.0000 0.3645 0.9901 1 N N8 4 0.0000 0.4894 0.7760 1 ]
agm004848540
N4Pa2TbTm
data_[Tb1Tm1Pa2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.0173] _cell_length_b [3.4684] _cell_length_c [6.0367] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4528] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TbTm(PaN2)2] _chemical_formula_sum '[Tb1 Tm1 Pa2 N4]' _cell_volume [118.7987] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.0000 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Pa Pa2 1 0.0000 0.5000 0.5000 1 Pa Pa3 1 0.5000 0.0000 0.5000 1 N N4 2 0.2416 0.0000 0.7420 1 N N5 2 0.2465 0.5000 0.2545 1 ]
agm003352888
Ag3Cu2Zn7
data_[Zn7Cu2Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4589] _cell_length_b [2.7990] _cell_length_c [14.9383] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4721] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Zn7Cu2Ag3] _chemical_formula_sum '[Zn7 Cu2 Ag3]' _cell_volume [186.2626] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.1986 0.5000 0.2020 1 Zn Zn1 2 0.2569 0.5000 0.5444 1 Zn Zn2 2 0.3106 0.0000 0.8489 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 Cu Cu4 2 0.2855 0.5000 0.7082 1 Ag Ag5 2 0.2287 0.0000 0.3739 1 Ag Ag6 1 0.5000 0.5000 0.0000 1 ]
agm001091181
GdHoPu2
data_[Gd4Ho4Pu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7811] _cell_length_b [7.7811] _cell_length_c [7.7811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdHoPu2] _chemical_formula_sum '[Gd4 Ho4 Pu8]' _cell_volume [471.1083] _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 Ho Ho1 4 0.0000 0.0000 0.0000 1 Pu Pu2 8 0.2500 0.2500 0.2500 1 ]
agm001506152
I2OSnTe
data_[Sn1Te1I2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8858] _cell_length_b [5.8858] _cell_length_c [6.2726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnTeI2O] _chemical_formula_sum '[Sn1 Te1 I2 O1]' _cell_volume [217.3020] _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 [ Sn Sn0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.0000 0.0000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
agm2000033324
AgCl
data_[Ag16Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [7.6368] _cell_length_b [22.2119] _cell_length_c [13.6068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [54] _chemical_formula_structural [AgCl] _chemical_formula_sum '[Ag16 Cl16]' _cell_volume [2308.0825] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.0045 0.1148 0.4119 1 Ag Ag1 4 0.0000 0.0208 0.2500 1 Ag Ag2 4 0.2500 0.0000 0.0720 1 Cl Cl3 8 0.1322 0.1011 0.5769 1 Cl Cl4 4 0.0000 0.1623 0.2500 1 Cl Cl5 4 0.2500 0.0000 0.3568 1 ]
agm002520205
Ga3MgSi
data_[Mg1Ga3Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8578] _cell_length_b [4.8578] _cell_length_c [4.8578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgGa3Si] _chemical_formula_sum '[Mg1 Ga3 Si1]' _cell_volume [114.6369] _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 0.5000 0.5000 0.5000 1 Ga Ga1 3 0.0000 0.0000 0.5000 1 Si Si2 1 0.0000 0.0000 0.0000 1 ]
agm004418800
Al2AuSe
data_[Al2Au1Se1] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6607] _cell_length_b [3.6936] _cell_length_c [6.2523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Al2AuSe] _chemical_formula_sum '[Al2 Au1 Se1]' _cell_volume [84.5394] _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 Al Al1 1 0.0000 0.5000 0.5000 1 Au Au2 1 0.5000 0.5000 0.0000 1 Se Se3 1 0.5000 0.0000 0.5000 1 ]
agm002587608
STe3Y
data_[Y1Te3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8513] _cell_length_b [5.8513] _cell_length_c [5.8513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YTe3S] _chemical_formula_sum '[Y1 Te3 S1]' _cell_volume [200.3346] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Te Te1 3 0.0000 0.0000 0.5000 1 S S2 1 0.5000 0.5000 0.5000 1 ]
agm004545020
Ac2CdCl2N2
data_[Ac4Cd2N4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2694] _cell_length_b [4.0893] _cell_length_c [7.9907] _cell_angle_alpha [90.0000] _cell_angle_beta [120.6114] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Cd(NCl)2] _chemical_formula_sum '[Ac4 Cd2 N4 Cl4]' _cell_volume [345.0480] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1989 0.0000 0.7665 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 N N2 4 0.1858 0.0000 0.0660 1 Cl Cl3 4 0.0840 0.5000 0.3844 1 ]
agm004018955
AlGaIr2
data_[Al2Ga2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7125] _cell_length_b [4.5452] _cell_length_c [10.6983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AlGaIr2] _chemical_formula_sum '[Al2 Ga2 Ir4]' _cell_volume [131.8967] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.2280 1 ]
agm2000070638
AlAs3In4
data_[Al1In4As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9212] _cell_length_b [6.4604] _cell_length_c [20.8867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlIn4As3] _chemical_formula_sum '[Al1 In4 As3]' _cell_volume [529.1110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.0000 0.4872 1 In In1 2 0.5000 0.2502 0.6411 1 In In2 1 0.0000 0.0000 0.3593 1 In In3 1 0.0000 0.5000 0.4995 1 As As4 2 0.5000 0.2877 0.4040 1 As As5 1 0.0000 0.0000 0.5639 1 ]
oqmd-3370899
KSrTm
data_[K4Sr4Tm4] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9993] _cell_length_b [8.9993] _cell_length_c [8.9993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KSrTm] _chemical_formula_sum '[K4 Sr4 Tm4]' _cell_volume [728.8391] _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 Sr Sr1 4 0.0000 0.0000 0.5000 1 Tm Tm2 4 0.2500 0.2500 0.2500 1 ]
agm002152989
AlH2
data_[Al4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.6024] _cell_length_b [4.6024] _cell_length_c [4.6024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlH2] _chemical_formula_sum '[Al4 H8]' _cell_volume [97.4914] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 H H1 8 0.2500 0.2500 0.2500 1 ]
agm001967513
MgNSm2
data_[Sm6Mg3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5057] _cell_length_b [3.5057] _cell_length_c [28.4634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2MgN] _chemical_formula_sum '[Sm6 Mg3 N3]' _cell_volume [302.9490] _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 6 0.0000 0.0000 0.1187 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
agm005714410
Al3I14In6
data_[Al3In6I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [12.7966] _cell_length_b [12.7966] _cell_length_c [6.9480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [143] _chemical_formula_structural [Al3(In3I7)2] _chemical_formula_sum '[Al3 In6 I14]' _cell_volume [985.3196] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.8369 1 Al Al1 1 0.3333 0.6667 0.3467 1 Al Al2 1 0.6667 0.3333 0.5059 1 In In3 3 0.0074 0.4521 0.7366 1 In In4 3 0.3313 0.2199 0.2174 1 I I5 3 0.0714 0.2146 0.9655 1 I I6 3 0.1930 0.7416 0.4738 1 I I7 3 0.4447 0.2588 0.7376 1 I I8 3 0.5175 0.1118 0.2696 1 I I9 1 0.0000 0.0000 0.4715 1 I I10 1 0.3333 0.6667 0.9808 1 ]
agm005561509
Ir2Ru2V3
data_[V6Ir4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7100] _cell_length_b [3.8647] _cell_length_c [2.7157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5905] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V3(IrRu)2] _chemical_formula_sum '[V6 Ir4 Ru4]' _cell_volume [196.3592] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.1442 0.0000 0.2589 1 V V1 2 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0667 0.5000 0.7101 1 Ir Ir3 4 0.2094 0.5000 0.7433 1 ]
agm003519638
Pm8Sc2Sm
data_[Pm16Sm2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0112] _cell_length_b [16.1410] _cell_length_c [5.8965] _cell_angle_alpha [90.0000] _cell_angle_beta [122.3872] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm8SmSc2] _chemical_formula_sum '[Pm16 Sm2 Sc4]' _cell_volume [724.2341] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2172 0.1200 0.1726 1 Pm Pm1 4 0.0000 0.2083 0.5000 1 Pm Pm2 4 0.0781 0.5000 0.2933 1 Sm Sm3 2 0.0000 0.0000 0.5000 1 Sc Sc4 4 0.0000 0.3098 0.0000 1 ]
agm002007348
CoNbW2
data_[Nb3Co3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7751] _cell_length_b [2.7751] _cell_length_c [28.8870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbCoW2] _chemical_formula_sum '[Nb3 Co3 W6]' _cell_volume [192.6553] _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 [ Nb Nb0 3 0.0000 0.0000 0.0000 1 Co Co1 3 -0.0000 -0.0000 0.5000 1 W W2 6 0.0000 0.0000 0.0938 1 ]
agm002405761
B3NbOs
data_[Nb1B3Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0471] _cell_length_b [4.0471] _cell_length_c [4.0471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbB3Os] _chemical_formula_sum '[Nb1 B3 Os1]' _cell_volume [66.2894] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 B B1 3 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]
agm002737985
BaSiZn2
data_[Ba4Zn8Si4] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2071] _cell_length_b [7.2071] _cell_length_c [7.2071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaZn2Si] _chemical_formula_sum '[Ba4 Zn8 Si4]' _cell_volume [374.3542] _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 Zn Zn1 8 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
agm004532806
Au4Ga3LiSr2
data_[Sr2Li1Ga3Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5480] _cell_length_b [4.5480] _cell_length_c [10.6845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2LiGa3Au4] _chemical_formula_sum '[Sr2 Li1 Ga3 Au4]' _cell_volume [221.0013] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7532 1 Li Li1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.1274 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 Au Au4 2 0.0000 0.5000 0.3702 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
agm004644546
DyNd2Rb3Te6
data_[Rb6Nd4Dy2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9832] _cell_length_b [13.8290] _cell_length_c [8.9730] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2621] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Nd2DyTe6] _chemical_formula_sum '[Rb6 Nd4 Dy2 Te12]' _cell_volume [945.9942] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1688 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.0000 0.3336 0.0000 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2305 0.1630 0.2028 1 Te Te5 4 0.2421 0.5000 0.2035 1 ]
agm005947065
Ga3PmRh4
data_[Pm3Ga9Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3536] _cell_length_b [4.3536] _cell_length_c [23.6199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmGa3Rh4] _chemical_formula_sum '[Pm3 Ga9 Rh12]' _cell_volume [387.7098] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.2439 1 Ga Ga2 3 -0.0000 -0.0000 0.5000 1 Rh Rh3 6 0.0000 0.0000 0.1310 1 Rh Rh4 6 0.0000 0.0000 0.3957 1 ]
agm003784790
AlCs2Cu
data_[Cs8Al4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9702] _cell_length_b [8.9702] _cell_length_c [8.9702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2AlCu] _chemical_formula_sum '[Cs8 Al4 Cu4]' _cell_volume [721.7943] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
agm002921239
Fe2HgZr2
data_[Zr4Fe4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2108] _cell_length_b [3.2108] _cell_length_c [17.5988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2Fe2Hg] _chemical_formula_sum '[Zr4 Fe4 Hg2]' _cell_volume [181.4302] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.3766 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 ]
agm005768758
Cu3P2Pm
data_[Pm4Cu12P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6873] _cell_length_b [3.9150] _cell_length_c [7.3352] _cell_angle_alpha [90.0000] _cell_angle_beta [116.6408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmCu3P2] _chemical_formula_sum '[Pm4 Cu12 P8]' _cell_volume [376.9981] _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 0.1431 0.0000 0.0522 1 Cu Cu1 4 0.0528 0.0000 0.3920 1 Cu Cu2 4 0.0993 0.5000 0.6643 1 Cu Cu3 4 0.1872 0.5000 0.4336 1 P P4 4 0.0147 0.5000 0.1956 1 P P5 4 0.2003 0.0000 0.7076 1 ]
agm005985880
Cd3Rh4Sc
data_[Sc1Cd3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2401] _cell_length_b [3.2401] _cell_length_c [12.8037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScCd3Rh4] _chemical_formula_sum '[Sc1 Cd3 Rh4]' _cell_volume [134.4139] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.0000 1 Cd Cd1 2 0.5000 0.5000 0.2504 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Rh Rh3 2 0.0000 0.0000 0.1191 1 Rh Rh4 2 0.0000 0.0000 0.3737 1 ]
agm005744953
Cl11TlU2
data_[U8Tl4Cl44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [12.3777] _cell_length_b [12.3777] _cell_length_c [13.9491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [U2TlCl11] _chemical_formula_sum '[U8 Tl4 Cl44]' _cell_volume [2137.1170] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 8 0.1563 0.3437 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.2500 1 Cl Cl2 32 0.0549 0.2413 0.1279 1 Cl Cl3 8 0.2033 0.2967 0.5000 1 Cl Cl4 4 0.0000 0.5000 0.0000 1 ]
agm001015285
BiSiZr
data_[Zr2Si2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8496] _cell_length_b [3.8496] _cell_length_c [8.8265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrSiBi] _chemical_formula_sum '[Zr2 Si2 Bi2]' _cell_volume [130.8019] _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 0.0000 0.5000 0.7657 1 Si Si1 2 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.3849 1 ]
agm005220708
Ge2Rh2U
data_[U2Ge4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.7754] _cell_length_b [4.7754] _cell_length_c [8.2353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [U(GeRh)2] _chemical_formula_sum '[U2 Ge4 Rh4]' _cell_volume [187.8004] _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 [ U U0 1 0.0000 0.0000 0.9045 1 U U1 1 0.5000 0.5000 0.5530 1 Ge Ge2 2 0.0000 0.5000 0.3443 1 Ge Ge3 1 0.5000 0.5000 0.1969 1 Ge Ge4 1 0.5000 0.5000 0.9008 1 Rh Rh5 2 0.0000 0.5000 0.7551 1 Rh Rh6 1 0.0000 0.0000 0.1920 1 Rh Rh7 1 0.0000 0.0000 0.5539 1 ]
agm001836664
AlGaTb
data_[Tb2Al2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3619] _cell_length_b [3.3619] _cell_length_c [11.1910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TbAlGa] _chemical_formula_sum '[Tb2 Al2 Ga2]' _cell_volume [126.4859] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.9985 1 Al Al1 2 0.0000 0.0000 0.6882 1 Ga Ga2 2 0.0000 0.0000 0.3133 1 ]
agm003304682
Ac2Pu2Ru3
data_[Ac2Pu2Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.2897] _cell_length_b [6.1421] _cell_length_c [7.6156] _cell_angle_alpha [97.3895] _cell_angle_beta [90.7336] _cell_angle_gamma [109.9566] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ac2Pu2Ru3] _chemical_formula_sum '[Ac2 Pu2 Ru3]' _cell_volume [186.6889] _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 0.1339 0.2515 0.3592 1 Pu Pu1 2 0.3652 0.7286 0.0729 1 Ru Ru2 2 0.1874 0.3794 0.7629 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
agm005832763
Cd4In2Mg
data_[Mg3Cd12In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1519] _cell_length_b [3.1519] _cell_length_c [59.5215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg(Cd2In)2] _chemical_formula_sum '[Mg3 Cd12 In6]' _cell_volume [512.0913] _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 3 0.0000 0.0000 0.0000 1 Cd Cd1 6 0.0000 0.0000 0.1439 1 Cd Cd2 6 0.0000 0.0000 0.2901 1 In In3 6 0.0000 0.0000 0.2380 1 ]
agm005065881
AsInMoO5
data_[In4Mo4As4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.7249] _cell_length_b [9.3452] _cell_length_c [7.6082] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4714] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [InMoAsO5] _chemical_formula_sum '[In4 Mo4 As4 O20]' _cell_volume [444.9577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.0000 0.3180 0.7500 1 As As2 4 0.0000 0.3163 0.2500 1 O O3 8 0.1416 0.2028 0.1554 1 O O4 8 0.1590 0.4281 0.4235 1 O O5 4 0.0000 0.0919 0.7500 1 ]
agm001623905
AsCs2HgZn
data_[Cs2Zn1Hg1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.2247] _cell_length_b [7.2247] _cell_length_c [4.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2ZnHgAs] _chemical_formula_sum '[Cs2 Zn1 Hg1 As1]' _cell_volume [252.4079] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
oqmd-6025629
CSbY3
data_[Y3Sb1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8800] _cell_length_b [4.8800] _cell_length_c [4.8800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3SbC] _chemical_formula_sum '[Y3 Sb1 C1]' _cell_volume [116.2117] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.5000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
agm002333366
Co2Pb3Yb3
data_[Yb6Co4Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1337] _cell_length_b [4.1397] _cell_length_c [5.3628] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5214] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Yb3Co2Pb3] _chemical_formula_sum '[Yb6 Co4 Pb6]' _cell_volume [395.8088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.1683 0.0000 0.5791 1 Yb Yb1 2 0.0000 0.0000 0.0000 1 Co Co2 4 0.2294 0.0000 0.0744 1 Pb Pb3 4 0.1371 0.5000 0.0722 1 Pb Pb4 2 0.0000 0.5000 0.5000 1 ]
agm004023174
AlAsSi2
data_[Al2Si4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.6908] _cell_length_b [4.2272] _cell_length_c [8.4725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AlSi2As] _chemical_formula_sum '[Al2 Si4 As2]' _cell_volume [132.1868] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.0000 1 Si Si1 4 0.0000 0.0000 0.2239 1 As As2 2 0.0000 0.5000 0.5000 1 ]
agm2000096217
ClI2Sm
data_[Sm2I4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [19.4535] _cell_length_b [4.0541] _cell_length_c [10.1492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SmI2Cl] _chemical_formula_sum '[Sm2 I4 Cl2]' _cell_volume [800.4353] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.5000 0.0000 0.0248 1 I I1 4 0.3855 0.0000 0.4435 1 Cl Cl2 2 0.5000 0.0000 0.7214 1 ]
agm001185235
Hg4SmSn
data_[Sm4Sn4Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5301] _cell_length_b [8.5301] _cell_length_c [8.5301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmSnHg4] _chemical_formula_sum '[Sm4 Sn4 Hg16]' _cell_volume [620.6823] _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 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Hg Hg2 16 0.1251 0.1251 0.6251 1 ]