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agm001424962
La2TcTeV
data_[La2V1Tc1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3629] _cell_length_b [5.3629] _cell_length_c [4.9350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2VTcTe] _chemical_formula_sum '[La2 V1 Tc1 Te1]' _cell_volume [141.9351] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.0000 1 Tc Tc2 1 0.5000 0.5000 0.5000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]
oqmd-6594384
Ag3IrLiTe4
data_[Li1Ag3Te4Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.4601] _cell_length_b [6.4601] _cell_length_c [6.4601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [LiAg3Te4Ir] _chemical_formula_sum '[Li1 Ag3 Te4 Ir1]' _cell_volume [269.5990] _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 0.5000 1 Ag Ag1 3 0.0000 0.0000 0.5000 1 Te Te2 4 0.2387 0.2387 0.7613 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
agm004169876
ClInRh2
data_[In2Rh4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7739] _cell_length_b [3.7739] _cell_length_c [9.7244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [InRh2Cl] _chemical_formula_sum '[In2 Rh4 Cl2]' _cell_volume [138.4949] _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 2 0.0000 0.5000 0.2500 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.7500 1 Cl Cl3 2 0.0000 0.0000 0.5000 1 ]
agm005860921
Er2NdY4
data_[Nd2Y8Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6840] _cell_length_b [3.5494] _cell_length_c [8.7643] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2614] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd(Y2Er)2] _chemical_formula_sum '[Nd2 Y8 Er4]' _cell_volume [452.7846] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.1401 0.5000 0.8307 1 Y Y2 4 0.2051 0.5000 0.2939 1 Er Er3 4 0.0704 0.0000 0.4306 1 ]
agm005515810
Mg6Se6Zn
data_[Mg6Zn1Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.6262] _cell_length_b [6.6262] _cell_length_c [7.8802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Mg6ZnSe6] _chemical_formula_sum '[Mg6 Zn1 Se6]' _cell_volume [299.6412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 6 0.0000 0.5000 0.2553 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.0000 0.2861 1 Se Se3 2 0.3333 0.6667 0.0000 1 Se Se4 2 0.3333 0.6667 0.5000 1 ]
agm003914918
ReSe2W
data_[Re1W1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0139] _cell_length_b [4.1371] _cell_length_c [5.5035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ReWSe2] _chemical_formula_sum '[Re1 W1 Se2]' _cell_volume [68.6212] _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 [ Re Re0 1 0.0000 0.5000 0.5000 1 W W1 1 0.5000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.0000 0.5000 1 ]
agm001170991
AcBaPb4
data_[Ba4Ac4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4561] _cell_length_b [9.4561] _cell_length_c [9.4561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaAcPb4] _chemical_formula_sum '[Ba4 Ac4 Pb16]' _cell_volume [845.5380] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.7500 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 Pb Pb2 16 0.1256 0.1256 0.3744 1 ]
agm002708431
NPTl2
data_[Tl8P4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9058] _cell_length_b [6.9058] _cell_length_c [6.9058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2PN] _chemical_formula_sum '[Tl8 P4 N4]' _cell_volume [329.3415] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2500 0.2500 0.2500 1 P P1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
agm005739979
La4Pm9Tl11
data_[La8Pm18Tl22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [16.6566] _cell_length_b [23.6927] _cell_length_c [3.6564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La4Pm9Tl11] _chemical_formula_sum '[La8 Pm18 Tl22]' _cell_volume [1442.9474] _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 0.1696 0.4181 0.5000 1 Pm Pm1 8 0.1078 0.0955 0.5000 1 Pm Pm2 8 0.1142 0.2752 0.5000 1 Pm Pm3 2 0.0000 0.5000 0.5000 1 Tl Tl4 8 0.2263 0.1827 0.0000 1 Tl Tl5 4 0.0000 0.1886 0.0000 1 Tl Tl6 4 0.0000 0.3763 0.0000 1 Tl Tl7 4 0.2041 0.0000 0.0000 1 Tl Tl8 2 0.0000 0.0000 0.0000 1 ]
agm002672757
FIn2Pd
data_[In8Pd4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6429] _cell_length_b [6.6429] _cell_length_c [6.6429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [In2PdF] _chemical_formula_sum '[In8 Pd4 F4]' _cell_volume [293.1403] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.2500 0.2500 0.2500 1 Pd Pd1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm004209310
FePtSb
data_[Fe1Sb1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1042] _cell_length_b [4.1042] _cell_length_c [3.8349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [FeSbPt] _chemical_formula_sum '[Fe1 Sb1 Pt1]' _cell_volume [55.9427] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0537 1 Sb Sb1 1 0.3333 0.6667 0.6616 1 Pt Pt2 1 0.6667 0.3333 0.2847 1 ]
agm004058660
AsBaSi2
data_[Ba2Si4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5564] _cell_length_b [6.1632] _cell_length_c [9.3157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaSi2As] _chemical_formula_sum '[Ba2 Si4 As2]' _cell_volume [204.1912] _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 2 0.0000 0.5000 0.2525 1 Si Si1 2 0.0000 0.0000 0.0674 1 Si Si2 2 0.0000 0.5000 0.7476 1 As As3 2 0.0000 0.0000 0.4325 1 ]
agm002545824
NaRb3Ru
data_[Rb3Na1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.3273] _cell_length_b [6.3273] _cell_length_c [6.3273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3NaRu] _chemical_formula_sum '[Rb3 Na1 Ru1]' _cell_volume [253.3066] _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 3 0.0000 0.0000 0.5000 1 Na Na1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
agm002890503
Hg2ReSi
data_[Re4Si4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.7325] _cell_length_b [7.7325] _cell_length_c [5.2361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ReSiHg2] _chemical_formula_sum '[Re4 Si4 Hg8]' _cell_volume [313.0778] _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 [ Re Re0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.5000 1 Hg Hg2 8 0.2396 0.7500 0.6250 1 ]
agm004299029
Os2PtSe
data_[Os2Pt1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0415] _cell_length_b [3.9999] _cell_length_c [5.3040] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1944] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Os2PtSe] _chemical_formula_sum '[Os2 Pt1 Se1]' _cell_volume [61.9669] _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 [ Os Os0 2 0.1305 0.0000 0.2594 1 Pt Pt1 1 0.5000 0.5000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
agm004995179
AuNaScSe2
data_[Na2Sc2Au2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.8469] _cell_length_b [4.9351] _cell_length_c [7.2591] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0477] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [NaScAuSe2] _chemical_formula_sum '[Na2 Sc2 Au2 Se4]' _cell_volume [242.8667] _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 0.5000 0.1118 0.2500 1 Sc Sc1 2 0.0000 0.4962 0.7500 1 Au Au2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.2736 0.3523 0.5337 1 ]
agm004464563
LiTe
data_[Li8Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.0823] _cell_length_b [8.5503] _cell_length_c [8.3084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [LiTe] _chemical_formula_sum '[Li8 Te8]' _cell_volume [432.0843] _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 [ Li Li0 8 0.0256 0.6323 0.3676 1 Te Te1 8 0.1548 0.0649 0.6077 1 ]
agm002658416
Cd2InRe
data_[Cd8In4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7893] _cell_length_b [6.7893] _cell_length_c [6.7893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cd2InRe] _chemical_formula_sum '[Cd8 In4 Re4]' _cell_volume [312.9495] _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 [ Cd Cd0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.0000 0.0000 0.5000 1 ]
agm2000045172
Fe3N4
data_[Fe6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [6.7265] _cell_length_b [6.7265] _cell_length_c [17.6698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [Fe3N4] _chemical_formula_sum '[Fe6 N8]' _cell_volume [692.3746] _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 6 0.1922 0.4010 0.5368 1 N N1 6 0.1015 0.7525 0.4346 1 N N2 2 0.3333 0.6667 0.5857 1 ]
agm005437839
In4SbZn
data_[Zn4In16Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7527] _cell_length_b [8.7527] _cell_length_c [8.7527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnIn4Sb] _chemical_formula_sum '[Zn4 In16 Sb4]' _cell_volume [670.5477] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 In In1 16 0.1251 0.1251 0.6251 1 Sb Sb2 4 0.2500 0.2500 0.2500 1 ]
agm005406322
Ca6Ce
data_[Ca12Ce2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.0920] _cell_length_b [9.0920] _cell_length_c [9.0920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ca6Ce] _chemical_formula_sum '[Ca12 Ce2]' _cell_volume [751.5969] _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 12 0.0000 0.2500 0.5000 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 ]
agm001500273
CoNiSc2V
data_[Sc2V1Co1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8280] _cell_length_b [4.8280] _cell_length_c [4.2781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2VCoNi] _chemical_formula_sum '[Sc2 V1 Co1 Ni1]' _cell_volume [99.7209] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 Co Co2 1 0.5000 0.5000 0.5000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]
agm004608647
Dy2Pr3Se6Tb
data_[Tb2Pr6Dy4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 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 [7.1389] _cell_length_b [12.4323] _cell_length_c [7.3540] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0189] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbPr3(DySe3)2] _chemical_formula_sum '[Tb2 Pr6 Dy4 Se12]' _cell_volume [617.0522] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.1659 0.5000 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Dy Dy3 4 0.0000 0.3335 0.0000 1 Se Se4 8 0.2449 0.1673 0.2333 1 Se Se5 4 0.2429 0.5000 0.2328 1 ]
agm005808526
ClHg12In7
data_[In21Hg36Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.5886] _cell_length_b [14.5886] _cell_length_c [8.9878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [In7Hg12Cl] _chemical_formula_sum '[In21 Hg36 Cl3]' _cell_volume [1656.5755] _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 18 0.0193 0.8410 0.7922 1 In In1 3 0.0000 0.0000 0.5000 1 Hg Hg2 18 0.0060 0.7572 0.1193 1 Hg Hg3 18 0.0791 0.5832 0.1278 1 Cl Cl4 3 0.0000 0.0000 0.0000 1 ]
agm004166266
InScTa
data_[Sc2Ta2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1497] _cell_length_b [4.0252] _cell_length_c [9.7584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ScTaIn] _chemical_formula_sum '[Sc2 Ta2 In2]' _cell_volume [123.7182] _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 0.6687 1 Ta Ta1 2 0.0000 0.0000 0.3347 1 In In2 2 0.0000 0.0000 0.9966 1 ]
agm005989187
Ir3LaSi7
data_[La6Si42Ir18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [7.7113] _cell_length_b [7.7113] _cell_length_c [20.4226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [LaSi7Ir3] _chemical_formula_sum '[La6 Si42 Ir18]' _cell_volume [1051.7073] _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 [ La La0 6 0.0000 -0.0000 0.0000 1 Si Si1 36 0.0115 0.2008 0.6377 1 Si Si2 6 0.0000 0.0000 0.2500 1 Ir Ir3 18 0.0000 0.3167 0.7500 1 ]
agm001033806
PmSZr
data_[Pm8Zr8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3418] _cell_length_b [4.3983] _cell_length_c [7.5517] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9731] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmZrS] _chemical_formula_sum '[Pm8 Zr8 S8]' _cell_volume [623.4234] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0684 0.5000 0.7677 1 Pm Pm1 4 0.0956 0.0000 0.2692 1 Zr Zr2 4 0.2393 0.0000 0.6202 1 Zr Zr3 4 0.2459 0.0000 0.1207 1 S S4 4 0.1561 0.5000 0.5377 1 S S5 4 0.1611 0.5000 0.0923 1 ]
agm001951364
Gd2INi
data_[Gd6Ni3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0491] _cell_length_b [4.0491] _cell_length_c [23.7413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Gd2NiI] _chemical_formula_sum '[Gd6 Ni3 I3]' _cell_volume [337.0942] _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 [ Gd Gd0 6 0.0000 0.0000 0.2728 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 I I2 3 -0.0000 -0.0000 0.5000 1 ]
agm001319050
AuInTmY
data_[Y4Tm4In4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3432] _cell_length_b [7.3432] _cell_length_c [7.3432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YTmInAu] _chemical_formula_sum '[Y4 Tm4 In4 Au4]' _cell_volume [395.9566] _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 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.2500 0.2500 0.7500 1 In In2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
oqmd-6620284
Cu3O4ReTl
data_[Tl1Cu3Re1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.2635] _cell_length_b [5.2635] _cell_length_c [5.2635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [TlCu3ReO4] _chemical_formula_sum '[Tl1 Cu3 Re1 O4]' _cell_volume [145.8253] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Cu Cu1 3 0.0000 0.5000 0.5000 1 Re Re2 1 0.5000 0.5000 0.5000 1 O O3 4 0.2896 0.2896 0.2896 1 ]
agm002587085
Cs3STe
data_[Cs3Te1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.6079] _cell_length_b [6.6079] _cell_length_c [6.6079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cs3TeS] _chemical_formula_sum '[Cs3 Te1 S1]' _cell_volume [288.5324] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.5000 1 Te Te1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
agm005732795
HoLaTm3
data_[La4Ho4Tm12] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4591] _cell_length_b [11.7729] _cell_length_c [10.2861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaHoTm3] _chemical_formula_sum '[La4 Ho4 Tm12]' _cell_volume [661.0741] _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 0.0511 0.2500 1 Ho Ho1 4 0.0000 0.5000 0.0000 1 Tm Tm2 8 0.0000 0.1925 0.5632 1 Tm Tm3 4 0.0000 0.3282 0.2500 1 ]
oqmd-6481651
AsGePd2Yb
data_[Yb2Ge2As2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.3528] _cell_length_b [4.3528] _cell_length_c [10.0600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [YbGeAsPd2] _chemical_formula_sum '[Yb2 Ge2 As2 Pd4]' _cell_volume [190.6021] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Ge Ge1 2 0.0000 0.0000 0.6232 1 As As2 2 0.0000 0.0000 0.3794 1 Pd Pd3 4 0.0000 0.5000 0.2487 1 ]
agm004581125
Ag2Hg2O6Te
data_[Ag4Hg4Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5854] _cell_length_b [10.3940] _cell_length_c [5.9539] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7203] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag2Hg2TeO6] _chemical_formula_sum '[Ag4 Hg4 Te2 O12]' _cell_volume [375.9147] _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 [ Ag Ag0 4 0.0000 0.3329 0.5000 1 Hg Hg1 4 0.0000 0.1534 0.0000 1 Te Te2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1438 0.1416 0.7450 1 O O4 4 0.2465 0.0000 0.4021 1 ]
agm004703951
Ac4Al3NaO12
data_[Na2Ac8Al6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [7.9146] _cell_length_b [7.9146] _cell_length_c [7.9146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [NaAc4Al3O12] _chemical_formula_sum '[Na2 Ac8 Al6 O24]' _cell_volume [495.7772] _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 Ac Ac1 8 0.2500 0.2500 0.2500 1 Al Al2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2716 1 O O4 12 0.0000 0.2500 0.5000 1 ]
agm004535281
Al3MgPm2Zn4
data_[Pm2Mg1Al3Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2926] _cell_length_b [4.2926] _cell_length_c [10.8439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2MgAl3Zn4] _chemical_formula_sum '[Pm2 Mg1 Al3 Zn4]' _cell_volume [199.8103] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7619 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Al Al2 2 0.0000 0.5000 0.1307 1 Al Al3 1 0.0000 0.0000 0.5000 1 Zn Zn4 2 0.0000 0.5000 0.3572 1 Zn Zn5 1 0.0000 0.0000 0.0000 1 Zn Zn6 1 0.5000 0.5000 0.0000 1 ]
agm006135355
MnTe5Th6
data_[Th12Mn2Te10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8795] _cell_length_b [13.3435] _cell_length_c [7.5601] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7824] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6MnTe5] _chemical_formula_sum '[Th12 Mn2 Te10]' _cell_volume [747.9675] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.2120 0.1430 0.2145 1 Th Th1 4 0.2062 0.0000 0.7519 1 Mn Mn2 2 0.0000 0.0000 0.0000 1 Te Te3 4 0.0000 0.1923 0.5000 1 Te Te4 4 0.0000 0.3399 0.0000 1 Te Te5 2 0.0000 0.5000 0.5000 1 ]
agm005859945
Ag2Ho2Tm
data_[Ho8Tm4Ag8] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6032] _cell_length_b [26.6753] _cell_length_c [5.1929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho2TmAg2] _chemical_formula_sum '[Ho8 Tm4 Ag8]' _cell_volume [499.1141] _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 [ Ho Ho0 4 0.0000 0.0474 0.2500 1 Ho Ho1 4 0.0000 0.2343 0.2500 1 Tm Tm2 4 0.0000 0.1456 0.7500 1 Ag Ag3 4 0.0000 0.3580 0.7500 1 Ag Ag4 4 0.0000 0.4515 0.2500 1 ]
agm003944892
PPt2Sb
data_[Sb2P2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.9510] _cell_length_b [3.2108] _cell_length_c [6.1610] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6003] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SbPPt2] _chemical_formula_sum '[Sb2 P2 Pt4]' _cell_volume [157.1231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.0036 0.5000 0.5266 1 P P1 2 0.2455 0.0000 0.0437 1 Pt Pt2 2 0.2891 0.5000 0.7640 1 Pt Pt3 2 0.4618 0.5000 0.1657 1 ]
agm004389895
MnMo2Te
data_[Mn1Te1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2317] _cell_length_b [4.3530] _cell_length_c [4.4985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MnTeMo2] _chemical_formula_sum '[Mn1 Te1 Mo2]' _cell_volume [63.2825] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.5000 0.5000 1 Te Te1 1 0.5000 0.0000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 Mo Mo3 1 0.5000 0.5000 0.0000 1 ]
oqmd-6356323
Pr3RuSn
data_[Pr18Sn6Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.8598] _cell_length_b [8.8598] _cell_length_c [12.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Pr3SnRu] _chemical_formula_sum '[Pr18 Sn6 Ru6]' _cell_volume [826.2340] _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 [ Pr Pr0 18 0.0000 0.3105 0.7500 1 Sn Sn1 6 0.0000 0.0000 0.0000 1 Ru Ru2 6 0.0000 0.0000 0.2500 1 ]
agm002848936
BBa2Li
data_[Ba8Li4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.4184] _cell_length_b [11.4184] _cell_length_c [4.5983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2LiB] _chemical_formula_sum '[Ba8 Li4 B4]' _cell_volume [599.5207] _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 0.0582 0.2500 0.1250 1 Li Li1 4 0.0000 0.0000 0.5000 1 B B2 4 0.0000 0.0000 0.0000 1 ]
agm005825338
HNiPd3
data_[Ni1H1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8449] _cell_length_b [2.8449] _cell_length_c [7.4274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiHPd3] _chemical_formula_sum '[Ni1 H1 Pd3]' _cell_volume [60.1132] _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 [ Ni Ni0 1 0.5000 0.5000 0.0000 1 Pd Pd1 2 0.0000 0.0000 0.2197 1 H H2 1 0.0000 0.0000 0.5000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
agm005868425
BiLa3O2
data_[La6Bi2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8524] _cell_length_b [4.8524] _cell_length_c [12.2719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La3BiO2] _chemical_formula_sum '[La6 Bi2 O4]' _cell_volume [288.9447] _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 0.5000 0.2500 1 La La1 2 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.0000 0.3006 1 ]
agm003878544
BeMgW
data_[Mg4Be4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6891] _cell_length_b [5.6891] _cell_length_c [5.6891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgBeW] _chemical_formula_sum '[Mg4 Be4 W4]' _cell_volume [184.1303] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.2500 0.2500 0.7500 1 W W2 4 0.0000 0.0000 0.5000 1 ]
agm001327900
AlBaCdNa
data_[Ba4Na4Al4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7005] _cell_length_b [7.7005] _cell_length_c [7.7005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaNaAlCd] _chemical_formula_sum '[Ba4 Na4 Al4 Cd4]' _cell_volume [456.6176] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.7500 1 Na Na1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.2500 1 Cd Cd3 4 0.0000 0.0000 0.5000 1 ]
agm001292943
AuTiTmZn
data_[Tm4Ti4Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7845] _cell_length_b [6.7845] _cell_length_c [6.7845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmTiZnAu] _chemical_formula_sum '[Tm4 Ti4 Zn4 Au4]' _cell_volume [312.2874] _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 [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
agm002470313
BrF3Ti
data_[Ti1Br1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0870] _cell_length_b [4.0870] _cell_length_c [4.0870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiBrF3] _chemical_formula_sum '[Ti1 Br1 F3]' _cell_volume [68.2671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Br Br1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
agm002840790
In2TeTl
data_[Tl4In8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0664] _cell_length_b [7.0664] _cell_length_c [13.0083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlIn2Te] _chemical_formula_sum '[Tl4 In8 Te4]' _cell_volume [649.5595] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2470 0.2500 0.1250 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
agm003074722
HMnPd3
data_[Mn2H2Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.7455] _cell_length_b [5.4071] _cell_length_c [12.5265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MnHPd3] _chemical_formula_sum '[Mn2 H2 Pd6]' _cell_volume [185.9579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.5000 0.0000 0.9095 1 Pd Pd1 4 0.5000 0.2476 0.0802 1 H H2 2 0.0000 0.0000 0.5604 1 Pd Pd3 2 0.0000 0.0000 0.7416 1 ]
agm2000021723
Cu2S
data_[Cu8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [8.1820] _cell_length_b [20.8243] _cell_length_c [4.1426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [53] _chemical_formula_structural [Cu2S] _chemical_formula_sum '[Cu8 S4]' _cell_volume [705.8274] _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 [ Cu Cu0 4 0.0000 0.1399 0.3452 1 Cu Cu1 4 0.2500 0.1375 0.7500 1 S S2 4 0.0000 0.1103 0.8486 1 ]
agm002494763
BrH3Mn
data_[Mn1H3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9518] _cell_length_b [3.9518] _cell_length_c [3.9518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnH3Br] _chemical_formula_sum '[Mn1 H3 Br1]' _cell_volume [61.7121] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 H H1 3 0.0000 0.0000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
agm004999599
ErO2SbTb
data_[Tb2Er2Sb2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8482] _cell_length_b [3.8482] _cell_length_c [13.3327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TbErSbO2] _chemical_formula_sum '[Tb2 Er2 Sb2 O4]' _cell_volume [197.4438] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.8348 1 Er Er1 2 0.0000 0.0000 0.1669 1 Sb Sb2 2 0.0000 0.0000 0.5014 1 O O3 4 0.0000 0.5000 0.2484 1 ]
oqmd-5088947
MoTaW2
data_[Ta4Mo4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4077] _cell_length_b [6.4077] _cell_length_c [6.4077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaMoW2] _chemical_formula_sum '[Ta4 Mo4 W8]' _cell_volume [263.0896] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Mo Mo1 4 0.2500 0.2500 0.7500 1 W W2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.2500 1 ]
agm005203490
BiHgPrSn
data_[Pr1Sn1Hg1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.6921] _cell_length_b [4.8513] _cell_length_c [4.9423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [PrSnHgBi] _chemical_formula_sum '[Pr1 Sn1 Hg1 Bi1]' _cell_volume [112.5004] _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 1 0.5000 0.0000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.0000 1 Bi Bi3 1 0.0000 0.5000 0.5000 1 ]
agm005753710
AlPd6Ti
data_[Ti1Al1Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9264] _cell_length_b [3.9264] _cell_length_c [7.7947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiAlPd6] _chemical_formula_sum '[Ti1 Al1 Pd6]' _cell_volume [120.1656] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.2505 1 Pd Pd3 1 0.5000 0.5000 0.0000 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]