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agm002732169
Ba2IrSb
data_[Ba8Sb4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0821] _cell_length_b [8.0821] _cell_length_c [8.0821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2SbIr] _chemical_formula_sum '[Ba8 Sb4 Ir4]' _cell_volume [527.9234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
agm004268196
ScSi2W
data_[Sc2Si4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7980] _cell_length_b [7.5500] _cell_length_c [2.9669] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1860] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScSi2W] _chemical_formula_sum '[Sc2 Si4 W2]' _cell_volume [125.9126] _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 Si Si1 4 0.2500 0.2500 0.0000 1 W W2 2 0.0000 0.5000 0.5000 1 ]
agm006135582
Pm5Pt6Sc
data_[Pm10Sc2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2486] _cell_length_b [4.5576] _cell_length_c [7.5768] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5ScPt6] _chemical_formula_sum '[Pm10 Sc2 Pt12]' _cell_volume [546.0547] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1694 0.5000 0.0842 1 Pm Pm1 4 0.1735 0.5000 0.5874 1 Pm Pm2 2 0.0000 0.0000 0.5000 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 Pt Pt4 4 0.0002 0.5000 0.2227 1 Pt Pt5 4 0.1377 0.0000 0.8258 1 Pt Pt6 4 0.1389 0.0000 0.3126 1 ]
agm001140876
AuCoPr2
data_[Pr2Co1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5871] _cell_length_b [3.5871] _cell_length_c [7.4559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr2CoAu] _chemical_formula_sum '[Pr2 Co1 Au1]' _cell_volume [95.9361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.2318 1 Co Co1 1 0.5000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
oqmd-6841898
C2HoSe2Tm3
data_[Ho1Tm3C2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7099] _cell_length_b [3.7099] _cell_length_c [13.0900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [HoTm3(CSe)2] _chemical_formula_sum '[Ho1 Tm3 C2 Se2]' _cell_volume [156.0219] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.9005 1 Tm Tm1 1 0.0000 0.0000 0.5988 1 Tm Tm2 1 0.6667 0.3333 0.1006 1 Tm Tm3 1 0.6667 0.3333 0.4008 1 Se Se4 1 0.0000 0.0000 0.2504 1 C C5 1 0.3333 0.6667 0.0015 1 C C6 1 0.3333 0.6667 0.4997 1 Se Se7 1 0.6667 0.3333 0.7478 1 ]
agm004190683
Al2MgTa
data_[Mg2Ta2Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7661] _cell_length_b [8.2967] _cell_length_c [2.8925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MgTaAl2] _chemical_formula_sum '[Mg2 Ta2 Al4]' _cell_volume [138.3755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.5000 1 Ta Ta1 2 0.0000 0.0000 0.5000 1 Al Al2 4 0.2500 0.2500 0.0000 1 ]
agm004850746
Ac4S2SeTe
data_[Ac8Te2Se2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.3326] _cell_length_b [6.3326] _cell_length_c [12.5788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ac4TeSeS2] _chemical_formula_sum '[Ac8 Te2 Se2 S4]' _cell_volume [504.4291] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.2382 1 Ac Ac1 4 0.0000 0.5000 0.5061 1 Te Te2 2 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.2500 1 S S4 2 0.0000 0.0000 0.0000 1 S S5 2 0.0000 0.5000 0.7500 1 ]
agm005922968
Mg2NpS4
data_[Mg8Np4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_122] _cell_length_a [7.7044] _cell_length_b [7.7044] _cell_length_c [10.9393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [91] _chemical_formula_structural [Mg2NpS4] _chemical_formula_sum '[Mg8 Np4 S16]' _cell_volume [649.3287] _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 0.2484 0.2484 0.3750 1 Mg Mg1 4 0.2675 0.5000 0.7500 1 Np Np2 4 0.0000 0.2680 0.0000 1 S S3 8 0.0202 0.2496 0.7546 1 S S4 8 0.2561 0.4978 0.9884 1 ]
agm002342541
As2LiRh2Yb
data_[Li1Yb1As2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Yb 1.1000 1.7500 1.0840 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2140] _cell_length_b [4.2140] _cell_length_c [6.6295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiYb(AsRh)2] _chemical_formula_sum '[Li1 Yb1 As2 Rh2]' _cell_volume [101.9512] _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 Yb Yb1 1 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.2671 1 Rh Rh3 2 0.3333 0.6667 0.6410 1 ]
agm001776215
FPS2Si
data_[Si1P1S2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9411] _cell_length_b [4.9411] _cell_length_c [3.6782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiPS2F] _chemical_formula_sum '[Si1 P1 S2 F1]' _cell_volume [89.8003] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.5000 1 S S2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm004705487
Cs4F12Hg3Na
data_[Cs8Na2Hg6F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.2685] _cell_length_b [9.2685] _cell_length_c [9.2685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Cs4NaHg3F12] _chemical_formula_sum '[Cs8 Na2 Hg6 F24]' _cell_volume [796.2139] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Na Na1 2 0.0000 0.0000 0.0000 1 Hg Hg2 6 0.0000 0.0000 0.5000 1 F F3 12 0.0000 0.0000 0.2602 1 F F4 12 0.0000 0.2500 0.5000 1 ]
agm003512159
HgPr7Ru2
data_[Pr14Hg2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.3537] _cell_length_b [13.9701] _cell_length_c [5.3368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr7HgRu2] _chemical_formula_sum '[Pr14 Hg2 Ru4]' _cell_volume [697.3762] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1827 0.1290 0.5000 1 Pr Pr1 4 0.0000 0.2843 0.0000 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 Ru Ru4 4 0.0000 0.3016 0.5000 1 ]
agm005070794
PPrRh6Si
data_[Pr4Si4P4Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.1433] _cell_length_b [9.0566] _cell_length_c [11.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [PrSiPRh6] _chemical_formula_sum '[Pr4 Si4 P4 Rh24]' _cell_volume [630.7431] _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 0.2500 0.6785 1 Si Si1 4 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.0000 1 Rh Rh3 16 0.2412 0.0171 0.3677 1 Rh Rh4 4 0.0000 0.2500 0.4028 1 Rh Rh5 4 0.0000 0.2500 0.9385 1 ]
agm002898589
Ga2TiW
data_[Ti4Ga8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0072] _cell_length_b [7.0072] _cell_length_c [5.4678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiGa2W] _chemical_formula_sum '[Ti4 Ga8 W4]' _cell_volume [268.4770] _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 [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Ga Ga1 8 0.2482 0.7500 0.1250 1 W W2 4 0.0000 0.0000 0.0000 1 ]
agm002864872
AgNa2Pb
data_[Na8Ag4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.5605] _cell_length_b [8.5605] _cell_length_c [6.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2AgPb] _chemical_formula_sum '[Na8 Ag4 Pb4]' _cell_volume [440.7894] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2205 0.7500 0.6250 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm003869612
BaCl2Ir
data_[Ba1Ir1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6264] _cell_length_b [3.6264] _cell_length_c [11.3671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaIrCl2] _chemical_formula_sum '[Ba1 Ir1 Cl2]' _cell_volume [149.4902] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.3459 1 ]
agm005063934
BO5PmPt
data_[Pm4B4Pt4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.3659] _cell_length_b [8.8023] _cell_length_c [6.8966] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0930] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PmBPtO5] _chemical_formula_sum '[Pm4 B4 Pt4 O20]' _cell_volume [355.4805] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.3556 0.7500 1 B B1 4 0.0000 0.3049 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 O O3 8 0.1091 0.2148 0.1343 1 O O4 8 0.1655 0.4139 0.4196 1 O O5 4 0.0000 0.1027 0.7500 1 ]
oqmd-4676078
FeLaNaS3
data_[Na4La4Fe4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.1733] _cell_length_b [4.0983] _cell_length_c [11.5661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaLaFeS3] _chemical_formula_sum '[Na4 La4 Fe4 S12]' _cell_volume [529.6298] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1625 0.7500 0.5107 1 La La1 4 0.0159 0.7500 0.1784 1 Fe Fe2 4 0.2469 0.7500 0.7904 1 S S3 4 0.0600 0.2500 0.3522 1 S S4 4 0.1169 0.7500 0.9416 1 S S5 4 0.2178 0.2500 0.6963 1 ]
agm005685736
Er5La12Y2
data_[La24Y4Er10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3072] _cell_length_b [11.7495] _cell_length_c [9.5839] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La12Y2Er5] _chemical_formula_sum '[La24 Y4 Er10]' _cell_volume [1331.2573] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1041 0.2607 0.4075 1 La La1 8 0.2140 0.2627 0.8157 1 La La2 4 0.0607 0.5000 0.7790 1 La La3 4 0.0972 0.0000 0.9192 1 Y Y4 4 0.0000 0.2841 0.0000 1 Er Er5 4 0.1971 0.5000 0.2321 1 Er Er6 4 0.2172 0.0000 0.3611 1 Er Er7 2 0.0000 0.0000 0.5000 1 ]
agm002554374
Cu3InNi
data_[In1Cu3Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4322] _cell_length_b [4.4322] _cell_length_c [4.4322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InCu3Ni] _chemical_formula_sum '[In1 Cu3 Ni1]' _cell_volume [87.0700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 ]
agm001469412
BaIr2NiRu
data_[Ba1Ni1Ir2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0689] _cell_length_b [5.0689] _cell_length_c [5.0053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNiIr2Ru] _chemical_formula_sum '[Ba1 Ni1 Ir2 Ru1]' _cell_volume [128.6036] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
oqmd-3636455
AlAuOS
data_[Al4Au4S4O4] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3596] _cell_length_b [6.6982] _cell_length_c [5.4998] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8096] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AlAuSO] _chemical_formula_sum '[Al4 Au4 S4 O4]' _cell_volume [253.4320] _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 0.4995 0.5961 0.7265 1 Au Au1 4 0.0009 0.2471 0.2091 1 S S2 4 0.2376 0.5022 0.8732 1 O O3 4 0.4988 0.1656 0.0954 1 ]
agm005008203
CPmRe2Si
data_[Pm4Re8Si4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0073] _cell_length_b [10.9326] _cell_length_c [7.3668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmRe2SiC] _chemical_formula_sum '[Pm4 Re8 Si4 C4]' _cell_volume [322.7460] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.4571 0.7500 1 Re Re1 8 0.0000 0.1748 0.5608 1 Si Si2 4 0.0000 0.2655 0.2500 1 C C3 4 0.0000 0.0000 0.0000 1 ]
agm005496396
BeClF2
data_[Be8Cl8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.3703] _cell_length_b [7.3703] _cell_length_c [7.3703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [BeClF2] _chemical_formula_sum '[Be8 Cl8 F16]' _cell_volume [400.3637] _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 [ Be Be0 8 0.0000 0.0000 0.5000 1 Cl Cl1 8 0.0000 0.0000 0.0000 1 F F2 16 0.1250 0.1250 0.6250 1 ]
agm002221651
ErMgRu2
data_[Er4Mg4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5054] _cell_length_b [6.5054] _cell_length_c [6.5054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErMgRu2] _chemical_formula_sum '[Er4 Mg4 Ru8]' _cell_volume [275.3058] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
agm001346053
CuGdLaOs
data_[La4Gd4Cu4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0624] _cell_length_b [7.0624] _cell_length_c [7.0624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaGdCuOs] _chemical_formula_sum '[La4 Gd4 Cu4 Os4]' _cell_volume [352.2558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
agm004071111
CoLiZr2
data_[Li1Zr2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2194] _cell_length_b [3.2194] _cell_length_c [6.8362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiZr2Co] _chemical_formula_sum '[Li1 Zr2 Co1]' _cell_volume [70.8542] _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 0.5000 0.5000 0.7025 1 Zr Zr1 1 0.0000 0.0000 0.9905 1 Zr Zr2 1 0.5000 0.5000 0.3015 1 Co Co3 1 0.0000 0.0000 0.5055 1 ]
agm004607316
Ca3Ho2Se6Tb
data_[Ca6Tb2Ho4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1111] _cell_length_b [12.3030] _cell_length_c [7.2248] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1874] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Tb(HoSe3)2] _chemical_formula_sum '[Ca6 Tb2 Ho4 Se12]' _cell_volume [596.9631] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1659 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Ho Ho3 4 0.0000 0.3332 0.0000 1 Se Se4 8 0.2495 0.1679 0.2451 1 Se Se5 4 0.2459 0.5000 0.2448 1 ]
agm003632537
HgPS2
data_[Hg2P2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4704] _cell_length_b [6.5345] _cell_length_c [7.0099] _cell_angle_alpha [85.4302] _cell_angle_beta [77.0399] _cell_angle_gamma [65.7324] _symmetry_Int_Tables_number [1] _chemical_formula_structural [HgPS2] _chemical_formula_sum '[Hg2 P2 S4]' _cell_volume [263.2873] _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 1 0.0158 0.7177 0.2105 1 Hg Hg1 1 0.3869 0.0826 0.2134 1 P P2 1 0.2034 0.2798 0.7619 1 P P3 1 0.4313 0.4693 0.7588 1 S S4 1 0.0571 0.2423 0.0566 1 S S5 1 0.0899 0.6364 0.7061 1 S S6 1 0.4216 0.5394 0.0499 1 S S7 1 0.6511 0.9027 0.4201 1 ]
agm001330928
CdErPbPm
data_[Pm4Er4Cd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6125] _cell_length_b [7.6125] _cell_length_c [7.6125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmErCdPb] _chemical_formula_sum '[Pm4 Er4 Cd4 Pb4]' _cell_volume [441.1426] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
agm003004352
Hf2Ni2Se
data_[Hf4Ni4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9509] _cell_length_b [6.9509] _cell_length_c [3.4213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf2Ni2Se] _chemical_formula_sum '[Hf4 Ni4 Se2]' _cell_volume [165.3001] _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 [ Hf Hf0 4 0.1661 0.6661 0.5000 1 Ni Ni1 4 0.1253 0.3747 0.0000 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
agm005561125
Ho3La2Zn2
data_[La4Ho6Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.6503] _cell_length_b [30.5491] _cell_length_c [3.5605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2Ho3Zn2] _chemical_formula_sum '[La4 Ho6 Zn4]' _cell_volume [397.0409] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3003 0.5000 1 Ho Ho1 4 0.0000 0.4197 0.5000 1 Ho Ho2 2 0.0000 0.0000 0.0000 1 Zn Zn3 4 0.0000 0.1341 0.0000 1 ]
oqmd-8692254
DyFeNaTe3
data_[Na2Dy2Fe2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.9126] _cell_length_b [4.2030] _cell_length_c [10.0176] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5129] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NaDyFeTe3] _chemical_formula_sum '[Na2 Dy2 Fe2 Te6]' _cell_volume [363.2796] _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 0.2965 0.7500 0.2467 1 Dy Dy1 2 0.1725 0.2500 0.6490 1 Fe Fe2 2 0.4349 0.7500 0.9218 1 Te Te3 2 0.0703 0.2500 0.3334 1 Te Te4 2 0.2636 0.2500 0.9719 1 Te Te5 2 0.4227 0.7500 0.6545 1 ]
agm005439330
CaCo4K
data_[K4Ca4Co16] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3277] _cell_length_b [7.3277] _cell_length_c [7.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCaCo4] _chemical_formula_sum '[K4 Ca4 Co16]' _cell_volume [393.4661] _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 Ca Ca1 4 0.0000 0.0000 0.0000 1 Co Co2 16 0.1260 0.1260 0.6260 1 ]
agm001533445
AgCuHf2Re
data_[Hf2Cu1Re1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9261] _cell_length_b [4.9261] _cell_length_c [5.1287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2CuReAg] _chemical_formula_sum '[Hf2 Cu1 Re1 Ag1]' _cell_volume [124.4570] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 ]
agm001184909
EuHo4Sm
data_[Sm4Eu4Ho16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4402] _cell_length_b [9.4402] _cell_length_c [9.4402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmEuHo4] _chemical_formula_sum '[Sm4 Eu4 Ho16]' _cell_volume [841.2899] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Eu Eu1 4 0.2500 0.2500 0.2500 1 Ho Ho2 16 0.1265 0.1265 0.6265 1 ]
agm005449305
LaP4Zr
data_[La4Zr4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5635] _cell_length_b [7.5635] _cell_length_c [7.5635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaZrP4] _chemical_formula_sum '[La4 Zr4 P16]' _cell_volume [432.6750] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 P P2 16 0.1206 0.1206 0.6206 1 ]
agm004639352
Ca2Dy3Se6Tb
data_[Ca4Tb2Dy6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0954] _cell_length_b [12.3004] _cell_length_c [7.1694] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3347] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Tb(DySe2)3] _chemical_formula_sum '[Ca4 Tb2 Dy6 Se12]' _cell_volume [590.4223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3333 0.0000 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Dy Dy2 4 0.0000 0.1697 0.5000 1 Dy Dy3 2 0.0000 0.5000 0.5000 1 Se Se4 8 0.2500 0.3337 0.7491 1 Se Se5 4 0.2472 0.0000 0.7442 1 ]
agm2000021116
Ba3N2
data_[Ba6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.7121] _cell_length_b [18.3573] _cell_length_c [8.0531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Ba3N2] _chemical_formula_sum '[Ba6 N4]' _cell_volume [992.2677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.4086 0.8619 1 Ba Ba1 2 0.2500 0.5000 0.3249 1 N N2 2 0.0000 0.5000 0.0000 1 N N3 2 0.2500 0.5000 0.6376 1 ]
agm004178566
LaMo
data_[La2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2524] _cell_length_b [5.2524] _cell_length_c [4.7314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaMo] _chemical_formula_sum '[La2 Mo2]' _cell_volume [113.0389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.2500 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 ]
agm001987486
Ac2CLa
data_[Ac6La3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0771] _cell_length_b [4.0771] _cell_length_c [32.7897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2LaC] _chemical_formula_sum '[Ac6 La3 C3]' _cell_volume [472.0418] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.9287 1 La La1 3 -0.0000 -0.0000 0.5000 1 C C2 3 0.0000 0.0000 0.0000 1 ]
agm004800608
AuNiRh2Sc4
data_[Sc12Ni3Rh6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6280] _cell_length_b [4.6280] _cell_length_c [22.6226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc4NiRh2Au] _chemical_formula_sum '[Sc12 Ni3 Rh6 Au3]' _cell_volume [419.6298] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.1286 1 Sc Sc1 6 0.0000 0.0000 0.3795 1 Ni Ni2 3 -0.0000 -0.0000 0.5000 1 Rh Rh3 6 0.0000 0.0000 0.2492 1 Au Au4 3 0.0000 0.0000 0.0000 1 ]
agm004033043
AgCoRu2
data_[Co4Ag4Ru8] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1325] _cell_length_b [6.1325] _cell_length_c [6.1325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoAgRu2] _chemical_formula_sum '[Co4 Ag4 Ru8]' _cell_volume [230.6289] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.2500 0.2500 0.7500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
agm005013304
CEr2InSm
data_[Sm1Er2In1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8785] _cell_length_b [4.8785] _cell_length_c [5.0544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmEr2InC] _chemical_formula_sum '[Sm1 Er2 In1 C1]' _cell_volume [120.2936] _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 [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Er Er1 2 0.0000 0.5000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm002630556
Cd3NbZr
data_[Zr1Nb1Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1904] _cell_length_b [5.1904] _cell_length_c [5.1904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrNbCd3] _chemical_formula_sum '[Zr1 Nb1 Cd3]' _cell_volume [139.8284] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Cd Cd2 3 0.0000 0.0000 0.5000 1 ]
mp-1179414
Sn
data_[Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2332] _cell_length_b [3.9094] _cell_length_c [4.5254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sn] _chemical_formula_sum '[Sn2]' _cell_volume [57.2004] _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 [ Sn Sn0 2 0.0000 0.0000 0.5000 1 ]
agm001258915
CeGeSb
data_[Ce1Ge1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.7623] _cell_length_b [4.7623] _cell_length_c [3.9885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeGeSb] _chemical_formula_sum '[Ce1 Ge1 Sb1]' _cell_volume [78.3384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.6667 0.3333 0.0000 1 Ge Ge1 1 0.3333 0.6667 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
agm003303484
Ca2Cd2Li3
data_[Li6Ca4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1817] _cell_length_b [4.6215] _cell_length_c [7.5402] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0095] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3(CaCd)2] _chemical_formula_sum '[Li6 Ca4 Cd4]' _cell_volume [358.6465] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1330 0.5000 0.4374 1 Li Li1 2 0.0000 0.5000 0.0000 1 Ca Ca2 4 0.1449 0.0000 0.7737 1 Cd Cd3 4 0.1395 0.0000 0.2103 1 ]
agm002298315
O4Rb3V
data_[Rb6V2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.3521] _cell_length_b [6.6852] _cell_length_c [6.5889] _cell_angle_alpha [90.0000] _cell_angle_beta [127.1531] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Rb3VO4] _chemical_formula_sum '[Rb6 V2 O8]' _cell_volume [363.4379] _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 0.2448 0.5379 0.2563 1 Rb Rb1 2 0.0000 0.0702 0.0000 1 V V2 2 0.0000 0.5021 0.5000 1 O O3 4 0.0606 0.3499 0.7610 1 O O4 4 0.1619 0.6515 0.5734 1 ]
agm005594696
MoPd2Pt
data_[Mo2Pd4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8714] _cell_length_b [3.8714] _cell_length_c [8.1661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MoPd2Pt] _chemical_formula_sum '[Mo2 Pd4 Pt2]' _cell_volume [122.3910] _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 [ Mo Mo0 2 0.0000 0.0000 0.5000 1 Pd Pd1 4 0.0000 0.5000 0.2500 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
oqmd-2872849
CrLiMnZr
data_[Li4Zr4Mn4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1727] _cell_length_b [6.1727] _cell_length_c [6.1727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiZrMnCr] _chemical_formula_sum '[Li4 Zr4 Mn4 Cr4]' _cell_volume [235.1922] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.2500 0.2500 0.7500 1 Cr Cr3 4 0.0000 0.0000 0.5000 1 ]
agm003607695
InNaZn
data_[Na4Zn4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6331] _cell_length_b [4.3681] _cell_length_c [5.5515] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3220] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaZnIn] _chemical_formula_sum '[Na4 Zn4 In4]' _cell_volume [298.1001] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1257 0.0000 0.3288 1 Zn Zn1 4 0.2174 0.0000 0.8777 1 In In2 4 0.0715 0.5000 0.7863 1 ]
agm005893922
Au4Pd2Pt
data_[Pd4Pt2Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8347] _cell_length_b [4.8107] _cell_length_c [17.6567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pd2PtAu4] _chemical_formula_sum '[Pd4 Pt2 Au8]' _cell_volume [240.7852] _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 [ Pd Pd0 4 0.0000 0.0000 0.2755 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.5000 0.0815 1 Au Au3 4 0.0000 0.5000 0.3615 1 ]
agm002093662
GaLiTc
data_[Li4Ga4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3916] _cell_length_b [8.5382] _cell_length_c [4.5153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiGaTc] _chemical_formula_sum '[Li4 Ga4 Tc4]' _cell_volume [169.3047] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.3250 0.5000 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Tc Tc3 4 0.0000 0.1724 0.0000 1 ]
agm002258861
CMn2Si2W2
data_[Mn4Si4W4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7634] _cell_length_b [5.1742] _cell_length_c [11.9443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mn2Si2W2C] _chemical_formula_sum '[Mn4 Si4 W4 C2]' _cell_volume [170.7840] _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 4 0.0000 0.2497 0.5000 1 Si Si1 4 0.0000 0.5000 0.1329 1 W W2 4 0.0000 0.0000 0.1793 1 C C3 2 0.0000 0.0000 0.0000 1 ]
agm004740261
HgPuSb2Tl2
data_[Pu2Tl4Hg2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.6712] _cell_length_b [10.7347] _cell_length_c [7.1737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [PuTl2HgSb2] _chemical_formula_sum '[Pu2 Tl4 Hg2 Sb4]' _cell_volume [359.7190] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.4736 0.0267 1 Tl Tl1 2 0.0000 0.1685 0.7484 1 Tl Tl2 2 0.5000 0.0247 0.4589 1 Hg Hg3 2 0.5000 0.3398 0.3327 1 Sb Sb4 2 0.0000 0.2020 0.2240 1 Sb Sb5 2 0.5000 0.3825 0.7549 1 ]
agm001571567
H2KMgTe
data_[K1Mg1Te1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2996] _cell_length_b [4.2996] _cell_length_c [9.1516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KMgTeH2] _chemical_formula_sum '[K1 Mg1 Te1 H2]' _cell_volume [169.1794] _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 Mg Mg1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 H H3 2 0.0000 0.5000 0.0000 1 ]
agm005934225
Ac2MgRh2
data_[Ac4Mg2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3579] _cell_length_b [6.2936] _cell_length_c [9.1999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac2MgRh2] _chemical_formula_sum '[Ac4 Mg2 Rh4]' _cell_volume [252.3247] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.3020 1 Mg Mg1 2 0.0000 0.5000 0.5000 1 Rh Rh2 4 0.0000 0.2619 0.0000 1 ]
agm004113756
In2RuW
data_[In4Ru2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4227] _cell_length_b [3.0140] _cell_length_c [5.1500] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9828] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In2RuW] _chemical_formula_sum '[In4 Ru2 W2]' _cell_volume [143.0727] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2448 0.0000 0.2429 1 Ru Ru1 2 0.0000 0.5000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
agm2000112498
Ga3U2
data_[U4Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.7621] _cell_length_b [2.6800] _cell_length_c [20.6653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [U2Ga3] _chemical_formula_sum '[U4 Ga6]' _cell_volume [540.6608] _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 2 0.0756 0.5000 0.4412 1 U U1 2 0.3233 0.5000 0.4917 1 Ga Ga2 2 0.0918 0.0000 0.5737 1 Ga Ga3 2 0.2996 0.0000 0.3596 1 Ga Ga4 2 0.3544 0.0000 0.6338 1 ]
oqmd-8925247
BiEuO5V
data_[Eu2V2Bi2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5151] _cell_length_b [6.8848] _cell_length_c [7.0512] _cell_angle_alpha [107.2720] _cell_angle_beta [112.5785] _cell_angle_gamma [95.2184] _symmetry_Int_Tables_number [2] _chemical_formula_structural [EuVBiO5] _chemical_formula_sum '[Eu2 V2 Bi2 O10]' _cell_volume [229.5994] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 2 0.1898 0.6206 0.8271 1 V V1 2 0.1690 0.1529 0.8527 1 Bi Bi2 2 0.4482 0.2467 0.4843 1 O O3 2 0.0534 0.8958 0.6753 1 O O4 2 0.0873 0.7214 0.1566 1 O O5 2 0.2490 0.4991 0.4762 1 O O6 2 0.3625 0.1649 0.1173 1 O O7 2 0.3942 0.3124 0.8096 1 ]
agm003609152
CsKTl
data_[Cs2K2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2699] _cell_length_b [5.4633] _cell_length_c [9.7789] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9495] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsKTl] _chemical_formula_sum '[Cs2 K2 Tl2]' _cell_volume [384.6612] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.2954 0.7500 0.1621 1 K K1 2 0.1469 0.7500 0.6433 1 Tl Tl2 2 0.3919 0.2500 0.4715 1 ]
agm002957385
Ag2As2Rb
data_[Rb2Ag4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.6702] _cell_length_b [8.6702] _cell_length_c [3.0036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb(AgAs)2] _chemical_formula_sum '[Rb2 Ag4 As4]' _cell_volume [225.7856] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.1282 0.3718 0.0000 1 As As2 4 0.1586 0.6586 0.5000 1 ]
oqmd-3942403
FeOPRu
data_[Fe2P2Ru2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9771] _cell_length_b [3.9771] _cell_length_c [8.2821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [FePRuO] _chemical_formula_sum '[Fe2 P2 Ru2 O2]' _cell_volume [131.0030] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.5000 0.0579 1 P P1 2 0.0000 0.5000 0.3630 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm005567477
As2Pm5Sb2
data_[Pm20Sb8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [15.4959] _cell_length_b [8.0807] _cell_length_c [8.1558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Pm5(SbAs)2] _chemical_formula_sum '[Pm20 Sb8 As8]' _cell_volume [1021.2508] _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 16 0.1292 0.1605 0.6598 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Sb Sb2 8 0.2024 0.0000 0.0000 1 As As3 8 0.0000 0.1451 0.3561 1 ]
agm001275852
LaPaPr
data_[La1Pr1Pa1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4996] _cell_length_b [3.4996] _cell_length_c [8.8956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaPrPa] _chemical_formula_sum '[La1 Pr1 Pa1]' _cell_volume [94.3511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.6667 0.3333 0.6894 1 Pr Pr1 1 0.0000 0.0000 0.3121 1 Pa Pa2 1 0.3333 0.6667 0.9985 1 ]
agm001405904
AlCeOsTh
data_[Ce4Th4Al4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9495] _cell_length_b [6.9495] _cell_length_c [6.9495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeThAlOs] _chemical_formula_sum '[Ce4 Th4 Al4 Os4]' _cell_volume [335.6288] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
agm006000927
Dy10Er4Sc
data_[Dy20Er8Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.6660] _cell_length_b [9.6660] _cell_length_c [10.2752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Dy10Er4Sc] _chemical_formula_sum '[Dy20 Er8 Sc2]' _cell_volume [960.0180] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 16 0.1113 0.2134 0.3384 1 Dy Dy1 4 0.0000 0.5000 0.2500 1 Er Er2 8 0.0660 0.3255 0.0000 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 ]
oqmd-5477444
PdY2
data_[Y8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9125] _cell_length_b [6.9125] _cell_length_c [6.9125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2Pd] _chemical_formula_sum '[Y8 Pd4]' _cell_volume [330.3034] _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 [ Y Y0 8 0.2500 0.2500 0.2500 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 ]
agm005204806
AlGePrY
data_[Pr2Y2Al2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0966] _cell_length_b [4.4817] _cell_length_c [11.1298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PrYAlGe] _chemical_formula_sum '[Pr2 Y2 Al2 Ge2]' _cell_volume [204.3388] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.8587 1 Y Y1 2 0.5000 0.0000 0.1401 1 Al Al2 2 0.0000 0.0000 0.5748 1 Ge Ge3 2 0.5000 0.0000 0.4263 1 ]
agm002889242
AuCs2Se
data_[Cs8Au4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.7738] _cell_length_b [9.7738] _cell_length_c [6.9354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cs2AuSe] _chemical_formula_sum '[Cs8 Au4 Se4]' _cell_volume [662.5113] _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 0.2434 0.2500 0.6250 1 Au Au1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
agm005694805
Cd7Ce3Pt4
data_[Ce6Cd14Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7410] _cell_length_b [4.1086] _cell_length_c [11.0347] _cell_angle_alpha [90.0000] _cell_angle_beta [123.5897] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3Cd7Pt4] _chemical_formula_sum '[Ce6 Cd14 Pt8]' _cell_volume [632.2504] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2057 0.5000 0.2202 1 Ce Ce1 2 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0166 0.5000 0.8098 1 Cd Cd3 4 0.1699 0.0000 0.9419 1 Cd Cd4 4 0.1724 0.5000 0.5009 1 Cd Cd5 2 0.0000 0.0000 0.0000 1 Pt Pt6 4 0.1211 0.0000 0.3012 1 Pt Pt7 4 0.1490 0.5000 0.7303 1 ]
agm005499601
KPt3
data_[K4Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.7262] _cell_length_b [9.0558] _cell_length_c [4.4886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KPt3] _chemical_formula_sum '[K4 Pt12]' _cell_volume [314.0548] _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 0.4292 0.7500 1 Pt Pt1 8 0.1692 0.2139 0.2500 1 Pt Pt2 4 0.0000 0.0852 0.7500 1 ]
agm001528748
BaFeInSr2
data_[Ba1Sr2In1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7214] _cell_length_b [5.7214] _cell_length_c [5.3122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaSr2InFe] _chemical_formula_sum '[Ba1 Sr2 In1 Fe1]' _cell_volume [173.8904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sr Sr1 2 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Fe Fe3 1 0.0000 0.0000 0.0000 1 ]
mp-777643
Cr5Li24Mn7O36
data_[Li24Mn7Cr5O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9990] _cell_length_b [9.7236] _cell_length_c [13.2692] _cell_angle_alpha [97.1280] _cell_angle_beta [100.4687] _cell_angle_gamma [94.6434] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li24Mn7Cr5O36] _chemical_formula_sum '[Li24 Mn7 Cr5 O36]' _cell_volume [625.8057] _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 0.0015 0.2496 0.7492 1 Li Li1 1 0.0465 0.4988 0.1117 1 Li Li2 1 0.0547 0.0011 0.6150 1 Li Li3 1 0.1658 0.5007 0.3337 1 Li Li4 1 0.1669 0.9999 0.8333 1 Li Li5 1 0.2802 0.9999 0.0528 1 Li Li6 1 0.2854 0.4997 0.5544 1 Li Li7 1 0.3316 0.2512 0.4173 1 Li Li8 1 0.3331 0.7502 0.9176 1 Li Li9 1 0.3799 0.5008 0.7777 1 Li Li10 1 0.3810 0.9984 0.2794 1 Li Li11 1 0.5008 0.9996 0.5000 1 Li Li12 1 0.5022 0.5000 0.0001 1 Li Li13 1 0.6143 0.9980 0.7180 1 Li Li14 1 0.6225 0.5028 0.2227 1 Li Li15 1 0.6636 0.7503 0.5845 1 Li Li16 1 0.6678 0.2492 0.0821 1 Li Li17 1 0.7140 0.4997 0.4442 1 Li Li18 1 0.7186 0.0015 0.9485 1 Li Li19 1 0.8306 0.5001 0.6665 1 Li Li20 1 0.8319 1.0000 0.1664 1 Li Li21 1 0.9526 0.9998 0.3856 1 Li Li22 1 0.9537 0.4996 0.8894 1 Li Li23 1 0.9994 0.7495 0.2503 1 Mn Mn24 1 0.1097 0.2499 0.9727 1 Mn Mn25 1 0.2246 0.7510 0.6943 1 Mn Mn26 1 0.4426 0.2488 0.6378 1 Mn Mn27 1 0.4439 0.7500 0.1391 1 Mn Mn28 1 0.5536 0.7487 0.3598 1 Mn Mn29 1 0.8909 0.7503 0.0291 1 Mn Mn30 1 0.8917 0.2515 0.5283 1 Cr Cr31 1 0.1045 0.7503 0.4733 1 Cr Cr32 1 0.2250 0.2480 0.1926 1 Cr Cr33 1 0.5597 0.2501 0.8591 1 Cr Cr34 1 0.7739 0.2517 0.3075 1 Cr Cr35 1 0.7765 0.7496 0.8079 1 O O36 1 0.0014 0.8622 0.9306 1 O O37 1 0.0037 0.6390 0.5709 1 O O38 1 0.0044 0.3640 0.4314 1 O O39 1 0.0676 0.6360 0.7840 1 O O40 1 0.0690 0.1350 0.2840 1 O O41 1 0.1426 0.3617 0.6436 1 O O42 1 0.1430 0.8617 0.1435 1 O O43 1 0.1912 0.1382 0.5229 1 O O44 1 0.1913 0.6382 0.0239 1 O O45 1 0.2648 0.3642 0.8827 1 O O46 1 0.2650 0.8646 0.3821 1 O O47 1 0.3307 0.1372 0.7355 1 O O48 1 0.3308 0.3609 0.0960 1 O O49 1 0.3311 0.6380 0.2374 1 O O50 1 0.3375 0.8634 0.5975 1 O O51 1 0.4014 0.1356 0.9515 1 O O52 1 0.4028 0.6364 0.4505 1 O O53 1 0.4796 0.8617 0.8089 1 O O54 1 0.4825 0.3624 0.3097 1 O O55 1 0.5174 0.1371 0.1903 1 O O56 1 0.5200 0.6367 0.6890 1 O O57 1 0.5964 0.8635 0.0483 1 O O58 1 0.5967 0.3638 0.5476 1 O O59 1 0.6632 0.3618 0.7615 1 O O60 1 0.6663 0.8619 0.2614 1 O O61 1 0.6690 0.6378 0.9058 1 O O62 1 0.6725 0.1387 0.4046 1 O O63 1 0.7366 0.6359 0.1189 1 O O64 1 0.7371 0.1362 0.6183 1 O O65 1 0.8112 0.8619 0.4742 1 O O66 1 0.8144 0.3635 0.9782 1 O O67 1 0.8507 0.6366 0.3551 1 O O68 1 0.8536 0.1384 0.8580 1 O O69 1 0.9319 0.3642 0.2166 1 O O70 1 0.9322 0.8648 0.7147 1 O O71 1 0.9949 0.1363 0.0690 1 ]
oqmd-3400560
ErGdSr
data_[Sr4Gd4Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0984] _cell_length_b [8.0984] _cell_length_c [8.0984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrGdEr] _chemical_formula_sum '[Sr4 Gd4 Er4]' _cell_volume [531.1191] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Er Er2 4 0.0000 0.0000 0.0000 1 ]
agm006104956
AlBa4Sn3
data_[Ba4Al1Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.6983] _cell_length_b [5.3042] _cell_length_c [12.8291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ba4AlSn3] _chemical_formula_sum '[Ba4 Al1 Sn3]' _cell_volume [319.7088] _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 0.8621 1 Ba Ba1 1 0.0000 0.5000 0.3626 1 Ba Ba2 1 0.5000 0.0000 0.1371 1 Ba Ba3 1 0.5000 0.5000 0.6372 1 Al Al4 1 0.5000 0.5000 0.9362 1 Sn Sn5 1 0.0000 0.0000 0.5711 1 Sn Sn6 1 0.0000 0.5000 0.0661 1 Sn Sn7 1 0.5000 0.0000 0.4277 1 ]
agm005905011
LiPd3Sn3
data_[Li3Sn9Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.2732] _cell_length_b [9.2732] _cell_length_c [5.5196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li(SnPd)3] _chemical_formula_sum '[Li3 Sn9 Pd9]' _cell_volume [411.0527] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.5000 1 Sn Sn1 9 0.0000 0.5000 0.5000 1 Pd Pd2 9 0.0000 0.5000 0.0000 1 ]
oqmd-7788132
F4HoLi
data_[Li4Ho4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.0595] _cell_length_b [5.0595] _cell_length_c [10.5117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [LiHoF4] _chemical_formula_sum '[Li4 Ho4 F16]' _cell_volume [269.0847] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 F F2 16 0.1640 0.2773 0.4185 1 ]
agm004640956
DyRb3S6Tb2
data_[Rb6Tb4Dy2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0881] _cell_length_b [12.2769] _cell_length_c [8.0479] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0785] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Tb2DyS6] _chemical_formula_sum '[Rb6 Tb4 Dy2 S12]' _cell_volume [669.4472] _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 0.1668 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Tb Tb2 4 0.0000 0.3333 0.0000 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2302 0.1661 0.1923 1 S S5 4 0.2319 0.5000 0.1923 1 ]
agm004805485
AcHg4LiMg2
data_[Li3Ac3Mg6Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8643] _cell_length_b [4.8643] _cell_length_c [28.3150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiAc(MgHg2)2] _chemical_formula_sum '[Li3 Ac3 Mg6 Hg12]' _cell_volume [580.2064] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Mg Mg2 6 0.0000 0.0000 0.2370 1 Hg Hg3 6 0.0000 0.0000 0.1317 1 Hg Hg4 6 0.0000 0.0000 0.3966 1 ]
agm005946037
Ge4Ni2Sr
data_[Sr4Ni8Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.3974] _cell_length_b [4.2420] _cell_length_c [6.6131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sr(NiGe2)2] _chemical_formula_sum '[Sr4 Ni8 Ge16]' _cell_volume [488.0409] _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 0.1412 0.7500 0.4943 1 Ni Ni1 4 0.0318 0.2500 0.7508 1 Ni Ni2 4 0.2092 0.7500 0.0099 1 Ge Ge3 4 0.0284 0.2500 0.3511 1 Ge Ge4 4 0.0668 0.7500 0.9811 1 Ge Ge5 4 0.1794 0.2500 0.8117 1 Ge Ge6 4 0.1980 0.2500 0.2091 1 ]
agm004815521
PuRb2Se4Y
data_[Rb2Y1Pu1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4387] _cell_length_b [4.2867] _cell_length_c [8.3466] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2674] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Rb2YPuSe4] _chemical_formula_sum '[Rb2 Y1 Pu1 Se4]' _cell_volume [254.1544] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.5000 0.5000 1 Rb Rb1 1 0.5000 0.0000 0.5000 1 Y Y2 1 0.0000 0.0000 0.0000 1 Pu Pu3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2282 0.5000 0.1962 1 Se Se5 2 0.2660 0.0000 0.8053 1 ]
agm2000116794
F11Pd4
data_[Pd4F11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [7.1601] _cell_length_b [7.1601] _cell_length_c [17.2473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [Pd4F11] _chemical_formula_sum '[Pd4 F11]' _cell_volume [765.7560] _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 [ Pd Pd0 3 0.0000 0.4747 0.4978 1 Pd Pd1 1 0.0000 0.0000 0.5027 1 F F2 6 0.1898 0.7811 0.5584 1 F F3 3 0.0000 0.2343 0.4281 1 F F4 2 0.3333 0.6667 0.4346 1 ]
agm001302302
AlHfPtSc
data_[Hf4Sc4Al4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6918] _cell_length_b [6.6918] _cell_length_c [6.6918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfScAlPt] _chemical_formula_sum '[Hf4 Sc4 Al4 Pt4]' _cell_volume [299.6635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
agm005487524
Ag3Sb4
data_[Ag3Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.6735] _cell_length_b [5.6735] _cell_length_c [5.9722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ag3Sb4] _chemical_formula_sum '[Ag3 Sb4]' _cell_volume [166.4854] _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 3 0.0000 0.5000 0.0000 1 Sb Sb1 2 0.0000 0.0000 0.2442 1 Sb Sb2 2 0.3333 0.6667 0.5000 1 ]
agm005277637
Cr2KS4
data_[K1Cr2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.8836] _cell_length_b [3.5086] _cell_length_c [7.6374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6976] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K(CrS2)2] _chemical_formula_sum '[K1 Cr2 S4]' _cell_volume [157.6512] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.0000 0.0000 1 Cr Cr1 1 0.0000 0.5000 0.5000 1 Cr Cr2 1 0.5000 0.0000 0.5000 1 S S3 2 0.1594 0.0000 0.3275 1 S S4 2 0.3394 0.5000 0.6728 1 ]
agm005804966
Au2PbZn
data_[Zn2Pb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6784] _cell_length_b [4.0771] _cell_length_c [7.5412] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0091] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZnPbAu2] _chemical_formula_sum '[Zn2 Pb2 Au4]' _cell_volume [167.8204] _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 [ Zn Zn0 2 0.3781 0.2500 0.6049 1 Pb Pb1 2 0.2201 0.7500 0.9159 1 Au Au2 2 0.1069 0.7500 0.4075 1 Au Au3 2 0.3401 0.2500 0.2326 1 ]
agm004890238
Br8CdIn2Rb
data_[Rb2Cd2In4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [10.5173] _cell_length_b [10.5173] _cell_length_c [8.8907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [RbCd(InBr4)2] _chemical_formula_sum '[Rb2 Cd2 In4 Br16]' _cell_volume [983.4348] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.5000 0.7500 1 In In2 2 0.0000 0.0000 0.5000 1 In In3 2 0.0000 0.5000 0.2500 1 Br Br4 8 0.0000 0.2002 0.6707 1 Br Br5 8 0.0000 0.3198 0.0595 1 ]
agm004786805
AlMnNa2S4
data_[Na4Mn2Al2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.6075] _cell_length_b [6.6075] _cell_length_c [8.0564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Na2MnAlS4] _chemical_formula_sum '[Na4 Mn2 Al2 S8]' _cell_volume [351.7369] _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 Na Na1 2 0.0000 0.5000 0.7500 1 Mn Mn2 2 0.0000 0.0000 0.5000 1 Al Al3 2 0.0000 0.5000 0.2500 1 S S4 8 0.1807 0.7354 0.3926 1 ]
oqmd-1990323
AgMoO3
data_[Ag6Mo6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.3629] _cell_length_b [5.3629] _cell_length_c [15.5481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [AgMoO3] _chemical_formula_sum '[Ag6 Mo6 O18]' _cell_volume [387.2591] _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 [ Ag Ag0 6 0.0000 0.0000 0.1362 1 Mo Mo1 6 0.0000 0.0000 0.3454 1 O O2 18 0.0091 0.6175 0.9303 1 ]
agm001948343
GaIn2Te
data_[In6Ga3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0530] _cell_length_b [4.0530] _cell_length_c [29.6778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [In2GaTe] _chemical_formula_sum '[In6 Ga3 Te3]' _cell_volume [422.2017] _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 [ In In0 6 0.0000 0.0000 0.9010 1 Ga Ga1 3 0.0000 0.0000 0.0000 1 Te Te2 3 -0.0000 -0.0000 0.5000 1 ]
agm005549916
Er2La2Tb15
data_[La6Tb45Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.2027] _cell_length_b [11.2027] _cell_length_c [17.7020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2Tb15Er2] _chemical_formula_sum '[La6 Tb45 Er6]' _cell_volume [1923.9700] _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 [ Tb Tb0 18 0.0000 0.3044 0.0000 1 Tb Tb1 18 0.0190 0.5095 0.1366 1 Tb Tb2 9 0.0000 0.5000 0.5000 1 La La3 6 0.0000 0.0000 0.1160 1 Er Er4 6 0.0000 0.0000 0.3277 1 ]
agm005242899
H4MgNa2O8S2
data_[Na2Mg1H4S2O8] 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 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3656] _cell_length_b [6.4960] _cell_length_c [6.8519] _cell_angle_alpha [64.8723] _cell_angle_beta [71.5839] _cell_angle_gamma [81.5121] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na2MgH4(SO4)2] _chemical_formula_sum '[Na2 Mg1 H4 S2 O8]' _cell_volume [205.1224] _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 0.0107 0.2537 0.8444 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 H H2 2 0.3191 0.1102 0.1033 1 H H3 2 0.3669 0.6342 0.3632 1 S S4 2 0.4868 0.6811 0.6867 1 O O5 2 0.1377 0.0612 0.1711 1 O O6 2 0.2690 0.6838 0.5843 1 O O7 2 0.2798 0.1994 0.5072 1 O O8 2 0.4184 0.5878 0.2290 1 ]
agm002231082
Mo2O8Sr
data_[Sr1Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.0998] _cell_length_b [6.5902] _cell_length_c [6.6597] _cell_angle_alpha [111.2967] _cell_angle_beta [107.7761] _cell_angle_gamma [91.3362] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sr(MoO4)2] _chemical_formula_sum '[Sr1 Mo2 O8]' _cell_volume [157.8085] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Mo Mo1 2 0.2938 0.3383 0.7334 1 O O2 2 0.1267 0.6648 0.2438 1 O O3 2 0.2072 0.2650 0.4398 1 O O4 2 0.3987 0.0712 0.7805 1 O O5 2 0.4795 0.6425 0.8932 1 ]
agm005696294
AcCa2Pm
data_[Ca2Ac1Pm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8797] _cell_length_b [3.8797] _cell_length_c [10.8221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ca2AcPm] _chemical_formula_sum '[Ca2 Ac1 Pm1]' _cell_volume [162.8973] _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 0.0000 0.0000 0.0018 1 Ca Ca1 1 0.5000 0.5000 0.2607 1 Ac Ac2 1 0.5000 0.5000 0.7340 1 Pm Pm3 1 0.0000 0.0000 0.5035 1 ]
agm004579627
Ag2Be2O6Te
data_[Be2Ag2Te1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.1439] _cell_length_b [5.1439] _cell_length_c [5.9504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Be2Ag2TeO6] _chemical_formula_sum '[Be2 Ag2 Te1 O6]' _cell_volume [136.3533] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.3333 0.6667 0.8437 1 Ag Ag1 2 0.3333 0.6667 0.3904 1 Te Te2 1 0.0000 0.0000 0.0000 1 O O3 6 0.0681 0.7277 0.8122 1 ]
oqmd-7919450
O2Rh
data_[Rh2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [4.3365] _cell_length_b [4.3365] _cell_length_c [4.3365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [RhO2] _chemical_formula_sum '[Rh2 O4]' _cell_volume [81.5464] _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 [ Rh Rh0 2 0.0000 0.0000 0.0000 1 O O1 4 0.2500 0.2500 0.2500 1 ]
agm005685409
Ca5Li12Mg2
data_[Li24Ca10Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2428] _cell_length_b [7.9566] _cell_length_c [7.7884] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0784] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li12Ca5Mg2] _chemical_formula_sum '[Li24 Ca10 Mg4]' _cell_volume [1006.3788] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1020 0.3061 0.3362 1 Li Li1 8 0.1327 0.1921 0.7598 1 Li Li2 4 0.0513 0.5000 0.6624 1 Li Li3 4 0.0915 0.0000 0.0946 1 Ca Ca4 4 0.2036 0.5000 0.0329 1 Ca Ca5 4 0.2420 0.0000 0.4432 1 Ca Ca6 2 0.0000 0.0000 0.5000 1 Mg Mg7 4 0.0000 0.3121 0.0000 1 ]
agm004245371
Ca2OsRh
data_[Ca4Os2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0623] _cell_length_b [5.0052] _cell_length_c [10.7987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ca2OsRh] _chemical_formula_sum '[Ca4 Os2 Rh2]' _cell_volume [165.5180] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9778 1 Ca Ca1 2 0.0000 0.5000 0.7710 1 Os Os2 2 0.0000 0.0000 0.5288 1 Rh Rh3 2 0.0000 0.5000 0.2224 1 ]