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agm2000129718
HgPt5
data_[Hg1Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [4.6474] _cell_length_b [4.6474] _cell_length_c [18.2912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [HgPt5] _chemical_formula_sum '[Hg1 Pt5]' _cell_volume [342.1368] _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 [ Hg Hg0 1 0.0000 0.0000 0.6077 1 Pt Pt1 3 0.0000 0.6707 0.4277 1 Pt Pt2 2 0.3333 0.6667 0.5545 1 ]
agm003698263
Er8MgSc6
data_[Er24Mg3Sc18] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2349] _cell_length_b [9.2349] _cell_length_c [17.2621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Er8MgSc6] _chemical_formula_sum '[Er24 Mg3 Sc18]' _cell_volume [1274.9484] _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 [ Er Er0 18 0.0515 0.2444 0.1784 1 Er Er1 6 0.0000 0.0000 0.4078 1 Mg Mg2 3 0.0000 0.0000 0.0000 1 Sc Sc3 18 0.0291 0.2968 0.6832 1 ]
agm001077682
SbSn2Ti4
data_[Ti8Sn4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8969] _cell_length_b [4.8969] _cell_length_c [14.6080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti4Sn2Sb] _chemical_formula_sum '[Ti8 Sn4 Sb2]' _cell_volume [350.2943] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.1793 1 Ti Ti1 4 0.0000 0.5000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.3702 1 Sb Sb3 2 0.0000 0.0000 0.0000 1 ]
oqmd-3652392
IrORbSe
data_[Rb2Ir2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.3662] _cell_length_b [7.0945] _cell_length_c [6.9369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [RbIrSeO] _chemical_formula_sum '[Rb2 Ir2 Se2 O2]' _cell_volume [214.8751] _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 0.3136 0.1172 1 Ir Ir1 2 0.5000 0.0619 0.5260 1 Se Se2 2 0.0000 0.2003 0.5981 1 O O3 2 0.5000 0.0975 0.2496 1 ]
agm003497216
Cu2PmPt6
data_[Pm8Cu16Pt48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.2628] _cell_length_b [11.2628] _cell_length_c [11.2628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Pm(CuPt3)2] _chemical_formula_sum '[Pm8 Cu16 Pt48]' _cell_volume [1428.7030] _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 8 0.0000 0.0000 0.0000 1 Cu Cu1 16 0.1250 0.1250 0.6250 1 Pt Pt2 48 0.0000 0.0000 0.2474 1 ]
agm005436001
CdCrP4
data_[Cr4Cd4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3540] _cell_length_b [7.3540] _cell_length_c [7.3540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrCdP4] _chemical_formula_sum '[Cr4 Cd4 P16]' _cell_volume [397.7073] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 P P2 16 0.1263 0.1263 0.6263 1 ]
agm004852020
Li2NaS4Ta
data_[Na2Li4Ta2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.1198] _cell_length_b [6.1198] _cell_length_c [10.1913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [NaLi2TaS4] _chemical_formula_sum '[Na2 Li4 Ta2 S8]' _cell_volume [381.6857] _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 Li Li1 4 0.0000 0.5000 0.2500 1 Ta Ta2 2 0.0000 0.0000 0.5000 1 S S3 8 0.2157 0.2157 0.6318 1 ]
agm002742808
BiTaTl2
data_[Ta4Tl8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4890] _cell_length_b [7.4890] _cell_length_c [7.4890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaTl2Bi] _chemical_formula_sum '[Ta4 Tl8 Bi4]' _cell_volume [420.0164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
agm005663107
Ge5Pu4Si2
data_[Pu4Si2Ge5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8369] _cell_length_b [4.2219] _cell_length_c [7.9912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4290] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pu4Si2Ge5] _chemical_formula_sum '[Pu4 Si2 Ge5]' _cell_volume [230.6562] _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 [ Pu Pu0 2 0.2248 0.5000 0.8662 1 Pu Pu1 2 0.2431 0.5000 0.3902 1 Si Si2 2 0.0869 0.0000 0.6271 1 Ge Ge3 2 0.1263 0.0000 0.1260 1 Ge Ge4 2 0.4463 0.0000 0.6590 1 Ge Ge5 1 0.5000 0.0000 0.0000 1 ]
agm003765173
Ca6CdMg
data_[Ca12Mg2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3985] _cell_length_b [12.8549] _cell_length_c [7.3907] _cell_angle_alpha [90.0000] _cell_angle_beta [117.4789] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca6MgCd] _chemical_formula_sum '[Ca12 Mg2 Cd2]' _cell_volume [623.6067] _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 8 0.2417 0.7018 0.7490 1 Ca Ca1 4 0.2440 0.5000 0.2560 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Cd Cd3 2 0.0000 0.5000 0.5000 1 ]
agm001560068
Ca2RuTcY
data_[Ca2Y1Tc1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3399] _cell_length_b [5.3399] _cell_length_c [4.7102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2YTcRu] _chemical_formula_sum '[Ca2 Y1 Tc1 Ru1]' _cell_volume [134.3112] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
agm005893101
B4BeMo
data_[Be4B16Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5719] _cell_length_b [6.9166] _cell_length_c [3.1241] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5077] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeB4Mo] _chemical_formula_sum '[Be4 B16 Mo4]' _cell_volume [198.3076] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.1709 0.0000 1 B B1 8 0.1665 0.2324 0.5807 1 B B2 4 0.0000 0.3741 0.5000 1 B B3 4 0.0911 0.0000 0.5423 1 Mo Mo4 4 0.1600 0.5000 0.1320 1 ]
agm001114976
EuGe2Th
data_[Eu1Th1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4597] _cell_length_b [3.4597] _cell_length_c [8.3420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [EuThGe2] _chemical_formula_sum '[Eu1 Th1 Ge2]' _cell_volume [99.8508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 1 0.5000 0.5000 0.5000 1 Th Th1 1 0.5000 0.5000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.2477 1 ]
agm001738723
IrN2NaTe
data_[Na1Te1Ir1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0969] _cell_length_b [4.0969] _cell_length_c [6.3616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTeIrN2] _chemical_formula_sum '[Na1 Te1 Ir1 N2]' _cell_volume [106.7751] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm005071646
F6KPdRb
data_[K1Rb1Pd1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.9443] _cell_length_b [5.9443] _cell_length_c [4.8807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KRbPdF6] _chemical_formula_sum '[K1 Rb1 Pd1 F6]' _cell_volume [149.3542] _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 0.7120 1 Rb Rb1 1 0.6667 0.3333 0.1531 1 Pd Pd2 1 0.3333 0.6667 0.4469 1 F F3 3 0.0166 0.5083 0.6677 1 F F4 3 0.1738 0.3477 0.2285 1 ]
agm001446110
CoInSiTc2
data_[In1Co1Si1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4245] _cell_length_b [4.4245] _cell_length_c [4.7749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InCoSiTc2] _chemical_formula_sum '[In1 Co1 Si1 Tc2]' _cell_volume [93.4749] _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 0.0000 0.0000 0.5000 1 Co Co1 1 0.5000 0.5000 0.5000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 Si Si3 1 0.0000 0.0000 0.0000 1 ]
agm1000004654
Lu2S3
data_[Lu2S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [16.9612] _cell_length_b [4.9910] _cell_length_c [16.9612] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Lu2S3] _chemical_formula_sum '[Lu2 S3]' _cell_volume [1243.4583] _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 [ Lu Lu0 1 0.4098 0.0000 0.4778 1 Lu Lu1 1 0.5240 0.5000 0.4547 1 S S2 2 0.5455 0.2523 0.5968 1 S S3 1 0.4753 0.0000 0.3740 1 ]
agm004680643
Ba5Cl2CrN4
data_[Ba10Cr2N8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [8.7708] _cell_length_b [9.6862] _cell_length_c [7.7882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ba5Cr(N2Cl)2] _chemical_formula_sum '[Ba10 Cr2 N8 Cl4]' _cell_volume [661.6473] _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 8 0.1989 0.2266 0.9534 1 Ba Ba1 2 0.5000 0.0000 0.5089 1 Cr Cr2 2 0.0000 0.0000 0.3304 1 N N3 4 0.0000 0.1613 0.2172 1 N N4 4 0.1702 0.0000 0.4558 1 Cl Cl5 4 0.5000 0.2149 0.2033 1 ]
agm2000122208
LiPt
data_[Li2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.3456] _cell_length_b [4.3456] _cell_length_c [17.5556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LiPt] _chemical_formula_sum '[Li2 Pt2]' _cell_volume [287.1033] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.4272 1 Pt Pt1 2 0.3333 0.6667 0.5000 1 ]
agm002687130
FeK2Os
data_[K8Fe4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7291] _cell_length_b [7.7291] _cell_length_c [7.7291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2FeOs] _chemical_formula_sum '[K8 Fe4 Os4]' _cell_volume [461.7273] _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 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
agm004345927
P2RhZr
data_[Zr3P6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1085] _cell_length_b [3.1085] _cell_length_c [22.9814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrP2Rh] _chemical_formula_sum '[Zr3 P6 Rh3]' _cell_volume [192.3122] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.7454 1 P P1 3 0.0000 0.0000 0.2497 1 P P2 3 0.0000 0.0000 0.9899 1 Rh Rh3 3 0.0000 0.0000 0.5149 1 ]
agm004859242
PuSe4SrTl2
data_[Sr1Pu1Tl2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5489] _cell_length_b [4.3468] _cell_length_c [8.0093] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0373] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrPu(TlSe2)2] _chemical_formula_sum '[Sr1 Pu1 Tl2 Se4]' _cell_volume [249.8949] _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 0.5000 0.5000 0.0000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.0000 0.5000 0.5000 1 Tl Tl3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2130 0.5000 0.2060 1 Se Se5 2 0.2349 0.0000 0.7864 1 ]
agm004463239
MnW
data_[Mn8W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [7.4789] _cell_length_b [7.4789] _cell_length_c [4.2839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [83] _chemical_formula_structural [MnW] _chemical_formula_sum '[Mn8 W8]' _cell_volume [239.6117] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0214 0.7284 0.0000 1 Mn Mn1 4 0.1185 0.1880 0.5000 1 W W2 4 0.1693 0.5337 0.5000 1 W W3 4 0.3025 0.3565 0.0000 1 ]
oqmd-7484526
DyKPtTe3
data_[K4Dy4Te12Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3043] _cell_length_b [17.5776] _cell_length_c [10.4285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KDyTe3Pt] _chemical_formula_sum '[K4 Dy4 Te12 Pt4]' _cell_volume [789.0209] _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 0.2551 0.2500 1 Dy Dy1 4 0.0000 0.5000 0.0000 1 Te Te2 8 0.0000 0.1171 0.5827 1 Te Te3 4 0.0000 0.4075 0.7500 1 Pt Pt4 4 0.0000 0.0028 0.7500 1 ]
oqmd-2333402
BHfTa2
data_[Hf4Ta8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3761] _cell_length_b [6.3761] _cell_length_c [6.3761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfTa2B] _chemical_formula_sum '[Hf4 Ta8 B4]' _cell_volume [259.2203] _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 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Ta Ta2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.5000 1 ]
agm001973431
ClDyPr2
data_[Pr6Dy3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6899] _cell_length_b [3.6899] _cell_length_c [31.2786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2DyCl] _chemical_formula_sum '[Pr6 Dy3 Cl3]' _cell_volume [368.8103] _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 [ Pr Pr0 6 0.0000 0.0000 0.2599 1 Dy Dy1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.0000 1 ]
agm004902532
Na2O8UW
data_[Na2U1W1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.8044] _cell_length_b [6.6319] _cell_length_c [5.1558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7427] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2UWO8] _chemical_formula_sum '[Na2 U1 W1 O8]' _cell_volume [164.2620] _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 0.5000 0.2435 0.5000 1 U U1 1 0.0000 0.5000 0.0000 1 W W2 1 0.0000 0.0000 0.0000 1 O O3 4 0.1010 0.2158 0.2316 1 O O4 2 0.3153 0.5000 0.7912 1 O O5 2 0.4069 0.0000 0.8844 1 ]
agm002529880
IrMnW3
data_[Mn1Ir1W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4062] _cell_length_b [4.4062] _cell_length_c [4.4062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnIrW3] _chemical_formula_sum '[Mn1 Ir1 W3]' _cell_volume [85.5433] _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 0.0000 0.0000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 W W2 3 0.0000 0.0000 0.5000 1 ]
oqmd-2577150
BTi2
data_[Ti8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.2814] _cell_length_b [9.6641] _cell_length_c [5.2298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Ti2B] _chemical_formula_sum '[Ti8 B4]' _cell_volume [165.8472] _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 0.2419 0.2485 1 Ti Ti1 2 0.0000 0.0000 0.8884 1 Ti Ti2 2 0.0000 0.5000 0.5548 1 B B3 4 0.0000 0.3919 0.9189 1 ]
oqmd-7673446
FHoO
data_[Ho2O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7892] _cell_length_b [3.7892] _cell_length_c [5.3950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HoOF] _chemical_formula_sum '[Ho2 O2 F2]' _cell_volume [77.4617] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.7124 1 O O1 2 0.0000 0.0000 0.5000 1 F F2 2 0.0000 0.0000 0.0000 1 ]
oqmd-2572884
CrOsReSn
data_[Cr4Re4Sn4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2431] _cell_length_b [6.2431] _cell_length_c [6.2431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrReSnOs] _chemical_formula_sum '[Cr4 Re4 Sn4 Os4]' _cell_volume [243.3339] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.0000 0.0000 0.0000 1 ]
agm004253492
CaIrTe2
data_[Ca2Te4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2191] _cell_length_b [4.2191] _cell_length_c [10.3999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaTe2Ir] _chemical_formula_sum '[Ca2 Te4 Ir2]' _cell_volume [185.1239] _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 0.5000 1 Te Te1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.7500 1 Ir Ir3 2 0.0000 0.5000 0.2500 1 ]
agm001756934
ClFMnP2
data_[Mn1P2Cl1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0923] _cell_length_b [4.0923] _cell_length_c [5.5198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnP2ClF] _chemical_formula_sum '[Mn1 P2 Cl1 F1]' _cell_volume [92.4414] _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 P P1 2 0.0000 0.5000 0.0000 1 Cl Cl2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm001785343
InRbSb2Te
data_[Rb1In1Sb2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2481] _cell_length_b [6.2481] _cell_length_c [6.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbInSb2Te] _chemical_formula_sum '[Rb1 In1 Sb2 Te1]' _cell_volume [249.9464] _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 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]
agm003865999
BeTc3
data_[Be3Tc9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7302] _cell_length_b [2.7302] _cell_length_c [24.9745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeTc3] _chemical_formula_sum '[Be3 Tc9]' _cell_volume [161.2156] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 3 0.0000 0.0000 0.0000 1 Tc Tc1 6 0.0000 0.0000 0.2551 1 Tc Tc2 3 -0.0000 -0.0000 0.5000 1 ]
agm005451343
AsHg4Te
data_[Hg16Te4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5192] _cell_length_b [8.5192] _cell_length_c [8.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hg4TeAs] _chemical_formula_sum '[Hg16 Te4 As4]' _cell_volume [618.2939] _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 [ Hg Hg0 16 0.1253 0.1253 0.6253 1 Te Te1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]
agm003698632
Ho8Sb6Sm
data_[Sm3Ho24Sb18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.0076] _cell_length_b [8.0076] _cell_length_c [24.7026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sm(Ho4Sb3)2] _chemical_formula_sum '[Sm3 Ho24 Sb18]' _cell_volume [1371.7684] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.0000 0.0000 1 Ho Ho1 18 0.0021 0.3294 0.1221 1 Ho Ho2 6 0.0000 0.0000 0.3335 1 Sb Sb3 18 0.0015 0.3396 0.9316 1 ]
agm003969557
MgMo2Sr
data_[Sr2Mg2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3811] _cell_length_b [5.4539] _cell_length_c [10.1806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrMgMo2] _chemical_formula_sum '[Sr2 Mg2 Mo4]' _cell_volume [187.7329] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.4821 1 Mg Mg1 2 0.0000 0.5000 0.2740 1 Mo Mo2 2 0.0000 0.0000 0.0395 1 Mo Mo3 2 0.0000 0.5000 0.7044 1 ]
agm004936696
Br6Cs2LaRb
data_[Cs4Rb2La2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.4735] _cell_length_b [8.9172] _cell_length_c [14.6728] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3903] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs2RbLaBr6] _chemical_formula_sum '[Cs4 Rb2 La2 Br12]' _cell_volume [914.8902] _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 4 0.2777 0.0676 0.2537 1 Rb Rb1 2 0.5000 0.0000 0.0000 1 La La2 2 0.0000 0.0000 0.5000 1 Br Br3 4 0.1233 0.0388 0.7310 1 Br Br4 4 0.2380 0.7263 0.5610 1 Br Br5 4 0.3289 0.1837 0.5487 1 ]
agm001576512
CCuRuTi2
data_[Ti2Cu1Ru1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6754] _cell_length_b [4.6754] _cell_length_c [3.4125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2CuRuC] _chemical_formula_sum '[Ti2 Cu1 Ru1 C1]' _cell_volume [74.5937] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
agm002684998
HSn2Zr
data_[Zr4Sn8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9644] _cell_length_b [6.9644] _cell_length_c [6.9644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrSn2H] _chemical_formula_sum '[Zr4 Sn8 H4]' _cell_volume [337.7886] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]
agm002705668
CaN2Si
data_[Ca4Si4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5988] _cell_length_b [5.5988] _cell_length_c [5.5988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaSiN2] _chemical_formula_sum '[Ca4 Si4 N8]' _cell_volume [175.4989] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 N N2 8 0.2500 0.2500 0.2500 1 ]
agm002513875
Bi3GeLi
data_[Li1Ge1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6007] _cell_length_b [5.6007] _cell_length_c [5.6007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiGeBi3] _chemical_formula_sum '[Li1 Ge1 Bi3]' _cell_volume [175.6778] _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 Ge Ge1 1 0.0000 0.0000 0.0000 1 Bi Bi2 3 0.0000 0.0000 0.5000 1 ]
oqmd-3665870
HfNiTl
data_[Hf4Tl4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1891] _cell_length_b [6.1891] _cell_length_c [6.1891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfTlNi] _chemical_formula_sum '[Hf4 Tl4 Ni4]' _cell_volume [237.0748] _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 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
agm005723318
HfOs3Sc2
data_[Hf2Sc4Os6] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5668] _cell_length_b [13.6738] _cell_length_c [3.2335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HfSc2Os3] _chemical_formula_sum '[Hf2 Sc4 Os6]' _cell_volume [201.9193] _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 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.3318 0.0000 1 Os Os2 4 0.0000 0.1646 0.5000 1 Os Os3 2 0.0000 0.5000 0.5000 1 ]
agm005722673
Hg3Na2Nd
data_[Na8Nd4Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3045] _cell_length_b [15.9458] _cell_length_c [7.5744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na2NdHg3] _chemical_formula_sum '[Na8 Nd4 Hg12]' _cell_volume [640.6788] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3332 0.5000 1 Na Na1 2 0.0000 0.0000 0.0000 1 Na Na2 2 0.0000 0.0000 0.5000 1 Nd Nd3 4 0.0000 0.3368 0.0000 1 Hg Hg4 8 0.0000 0.1691 0.2461 1 Hg Hg5 4 0.0000 0.5000 0.2534 1 ]
agm001816037
In2PaZr
data_[Zr1Pa1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1376] _cell_length_b [3.1376] _cell_length_c [9.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrPaIn2] _chemical_formula_sum '[Zr1 Pa1 In2]' _cell_volume [93.7202] _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 0.0000 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 In In2 2 0.0000 0.0000 0.2356 1 ]
agm001832598
SnTeTl
data_[Tl2Sn2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9485] _cell_length_b [3.9485] _cell_length_c [12.0970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TlSnTe] _chemical_formula_sum '[Tl2 Sn2 Te2]' _cell_volume [188.5970] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.9964 1 Sn Sn1 2 0.0000 0.0000 0.3111 1 Te Te2 2 0.0000 0.0000 0.6925 1 ]
agm002884284
Mo2RbS
data_[Rb4Mo8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.9153] _cell_length_b [4.9153] _cell_length_c [17.4739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [RbMo2S] _chemical_formula_sum '[Rb4 Mo8 S4]' _cell_volume [422.1753] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Mo Mo1 8 0.0000 0.2500 0.6250 1 S S2 4 0.0000 0.0000 0.5000 1 ]
agm002232767
CePTa
data_[Ce4Ta4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6320] _cell_length_b [3.6491] _cell_length_c [8.1856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CeTaP] _chemical_formula_sum '[Ce4 Ta4 P4]' _cell_volume [227.9663] _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 0.0200 0.2500 0.6409 1 Ta Ta1 4 0.1270 0.2500 0.0616 1 P P2 4 0.2118 0.7500 0.8546 1 ]
agm001795187
BrGaNSe2
data_[Ga1Se2Br1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4050] _cell_length_b [5.4050] _cell_length_c [3.6059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaSe2BrN] _chemical_formula_sum '[Ga1 Se2 Br1 N1]' _cell_volume [105.3447] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Se Se1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm004735316
Ac8AuCo3I4
data_[Ac24Co9Au3I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7445] _cell_length_b [8.7445] _cell_length_c [25.8023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac8Co3AuI4] _chemical_formula_sum '[Ac24 Co9 Au3 I12]' _cell_volume [1708.6739] _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 18 0.0188 0.5094 0.7723 1 Ac Ac1 6 0.0000 0.0000 0.2278 1 Co Co2 9 0.0000 0.5000 0.5000 1 Au Au3 3 0.0000 0.0000 0.5000 1 I I4 9 0.0000 0.5000 0.0000 1 I I5 3 -0.0000 -0.0000 0.0000 1 ]
agm004331842
CaOs2W
data_[Ca1Os2W1] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0476] _cell_length_b [4.5128] _cell_length_c [4.8307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaOs2W] _chemical_formula_sum '[Ca1 Os2 W1]' _cell_volume [66.4359] _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 0.5000 0.5000 1 Os Os1 1 0.0000 0.0000 0.0000 1 Os Os2 1 0.5000 0.0000 0.5000 1 W W3 1 0.5000 0.5000 0.0000 1 ]
agm004628314
Ca3NaSe6Y2
data_[Na2Ca6Y4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2253] _cell_length_b [12.5007] _cell_length_c [7.2143] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4995] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaCa3(YSe3)2] _chemical_formula_sum '[Na2 Ca6 Y4 Se12]' _cell_volume [614.2356] _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 Ca Ca1 4 0.0000 0.1641 0.5000 1 Ca Ca2 2 0.0000 0.5000 0.5000 1 Y Y3 4 0.0000 0.3329 0.0000 1 Se Se4 8 0.2471 0.3294 0.7542 1 Se Se5 4 0.2406 0.5000 0.2448 1 ]
agm001379828
AlHgLiPd
data_[Li4Al4Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3241] _cell_length_b [6.3241] _cell_length_c [6.3241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAlHgPd] _chemical_formula_sum '[Li4 Al4 Hg4 Pd4]' _cell_volume [252.9324] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
agm002966327
Ca2InZn2
data_[Ca4Zn4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.5957] _cell_length_b [8.5957] _cell_length_c [3.6469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2Zn2In] _chemical_formula_sum '[Ca4 Zn4 In2]' _cell_volume [269.4566] _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 0.1538 0.3462 0.0000 1 Zn Zn1 4 0.1389 0.6389 0.5000 1 In In2 2 0.0000 0.0000 0.0000 1 ]
agm004863039
HoNd2Pm4Sc
data_[Pm4Nd2Ho1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0929] _cell_length_b [5.0929] _cell_length_c [10.1204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm4Nd2HoSc] _chemical_formula_sum '[Pm4 Nd2 Ho1 Sc1]' _cell_volume [262.4986] _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 4 0.0000 0.5000 0.2549 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Nd Nd2 1 0.5000 0.5000 0.5000 1 Ho Ho3 1 0.5000 0.5000 0.0000 1 Sc Sc4 1 0.0000 0.0000 0.5000 1 ]
agm001341946
CoCuFeZn
data_[Zn4Fe4Co4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7771] _cell_length_b [5.7771] _cell_length_c [5.7771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnFeCoCu] _chemical_formula_sum '[Zn4 Fe4 Co4 Cu4]' _cell_volume [192.8107] _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 0.5000 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
agm2000092422
In3PTe3
data_[In6Te6P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.3800] _cell_length_b [12.8523] _cell_length_c [18.0671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [In3Te3P] _chemical_formula_sum '[In6 Te6 P2]' _cell_volume [1713.6596] _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 0.0981 0.3484 0.5316 1 In In1 2 0.1994 0.0000 0.3891 1 Te Te2 4 0.2193 0.1423 0.5368 1 Te Te3 2 0.2560 0.5000 0.4153 1 P P4 2 0.3056 0.5000 0.5588 1 ]
agm001918821
FePrTmZn
data_[Pr4Tm4Zn4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0499] _cell_length_b [7.0499] _cell_length_c [7.0499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrTmZnFe] _chemical_formula_sum '[Pr4 Tm4 Zn4 Fe4]' _cell_volume [350.3875] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.7500 1 Tm Tm1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Fe Fe3 4 0.0000 0.0000 0.5000 1 ]
agm004025394
CaMnSc2
data_[Ca2Sc4Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2822] _cell_length_b [10.6986] _cell_length_c [3.2153] _cell_angle_alpha [90.0000] _cell_angle_beta [114.3271] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaSc2Mn] _chemical_formula_sum '[Ca2 Sc4 Mn2]' _cell_volume [196.9120] _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 0.5000 1 Sc Sc1 4 0.2500 0.2500 0.0000 1 Mn Mn2 2 0.0000 0.5000 0.5000 1 ]
agm003909724
Au2ClOs
data_[Os1Au2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9019] _cell_length_b [3.9019] _cell_length_c [4.6135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [OsAu2Cl] _chemical_formula_sum '[Os1 Au2 Cl1]' _cell_volume [70.2416] _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 1 0.0000 0.0000 0.5000 1 Au Au1 2 0.0000 0.5000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
agm003370748
Dy12Tl5Zn2
data_[Dy24Tl10Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1269] _cell_length_b [7.1233] _cell_length_c [9.0290] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9541] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy12Tl5Zn2] _chemical_formula_sum '[Dy24 Tl10 Zn4]' _cell_volume [1093.4281] _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 8 0.1512 0.2533 0.5143 1 Dy Dy1 8 0.1558 0.2450 0.9292 1 Dy Dy2 4 0.0045 0.5000 0.6951 1 Dy Dy3 4 0.0340 0.0000 0.1819 1 Tl Tl4 4 0.2004 0.5000 0.2372 1 Tl Tl5 4 0.2256 0.0000 0.2463 1 Tl Tl6 2 0.0000 0.0000 0.5000 1 Zn Zn7 4 0.0000 0.3316 0.0000 1 ]
agm005967622
AlRh5Ti2
data_[Ti4Al2Rh10] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.3838] _cell_length_b [10.5907] _cell_length_c [4.0044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ti2AlRh5] _chemical_formula_sum '[Ti4 Al2 Rh10]' _cell_volume [228.3252] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1759 0.8604 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 Rh Rh2 4 0.0768 0.2558 0.0000 1 Rh Rh3 4 0.1888 0.6096 0.5000 1 Rh Rh4 2 0.0000 0.0000 0.0000 1 ]
agm002359145
MnSn2V6
data_[Mn1V6Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2740] _cell_length_b [7.2740] _cell_length_c [3.0228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Mn(V3Sn)2] _chemical_formula_sum '[Mn1 V6 Sn2]' _cell_volume [138.5093] _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 0.0000 0.5000 1 V V1 3 0.0000 0.2470 0.0000 1 V V2 3 0.0000 0.6332 0.5000 1 Sn Sn3 2 0.3333 0.6667 0.0000 1 ]
agm004115068
CrFeLa2
data_[La2Cr1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5840] _cell_length_b [3.5840] _cell_length_c [7.3571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [La2CrFe] _chemical_formula_sum '[La2 Cr1 Fe1]' _cell_volume [94.5035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.9018 1 La La1 1 0.5000 0.5000 0.3490 1 Cr Cr2 1 0.0000 0.0000 0.5924 1 Fe Fe3 1 0.5000 0.5000 0.6568 1 ]
agm001580982
CaCdI2W
data_[Ca1Cd1W1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9478] _cell_length_b [5.9478] _cell_length_c [6.5596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCdWI2] _chemical_formula_sum '[Ca1 Cd1 W1 I2]' _cell_volume [232.0505] _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 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 W W2 1 0.5000 0.5000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
agm003695727
Ag6KSn6
data_[K2Ag12Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.9293] _cell_length_b [9.9423] _cell_length_c [10.2540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K(AgSn)6] _chemical_formula_sum '[K2 Ag12 Sn12]' _cell_volume [604.4820] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.2635 0.5000 1 Sn Sn3 4 0.0000 0.0000 0.3442 1 Sn Sn4 4 0.0000 0.3496 0.0000 1 Sn Sn5 4 0.0000 0.5000 0.3187 1 ]
agm003320752
Co2Te2Tm7
data_[Tm14Co4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.3203] _cell_length_b [10.3281] _cell_length_c [7.0152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tm7(CoTe)2] _chemical_formula_sum '[Tm14 Co4 Te4]' _cell_volume [602.8389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.2500 0.2500 0.2335 1 Tm Tm1 4 0.0000 0.5000 0.2221 1 Tm Tm2 2 0.0000 0.0000 0.0000 1 Co Co3 4 0.0000 0.2797 0.0000 1 Te Te4 4 0.2125 0.0000 0.5000 1 ]
agm004820263
Ca2SnSrTe4
data_[Sr1Ca2Sn1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9546] _cell_length_b [4.5855] _cell_length_c [7.9786] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4413] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrCa2SnTe4] _chemical_formula_sum '[Sr1 Ca2 Sn1 Te4]' _cell_volume [274.4349] _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 0.5000 0.0000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Ca Ca2 1 0.5000 0.5000 0.0000 1 Sn Sn3 1 0.0000 0.5000 0.5000 1 Te Te4 2 0.2418 0.5000 0.2403 1 Te Te5 2 0.2468 0.0000 0.7562 1 ]
agm004414985
Ir2SeTa
data_[Ta2Ir4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6478] _cell_length_b [7.8049] _cell_length_c [2.9263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TaIr2Se] _chemical_formula_sum '[Ta2 Ir4 Se2]' _cell_volume [128.9911] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Ir Ir1 4 0.2500 0.2500 0.0000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
agm005004713
InKNaTl2
data_[K2Na2Tl4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.4593] _cell_length_b [7.1441] _cell_length_c [7.3086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [KNaTl2In] _chemical_formula_sum '[K2 Na2 Tl4 In2]' _cell_volume [337.2621] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2500 0.5000 0.2184 1 Na Na1 2 0.2500 0.0000 0.3797 1 Tl Tl2 4 0.2500 0.2657 0.7326 1 In In3 2 0.0000 0.0000 0.0000 1 ]
agm001093995
HoMgPr2
data_[Pr8Ho4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9696] _cell_length_b [7.9696] _cell_length_c [7.9696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr2HoMg] _chemical_formula_sum '[Pr8 Ho4 Mg4]' _cell_volume [506.1815] _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 8 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]
agm002008340
BeNd2P
data_[Nd6Be3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0506] _cell_length_b [4.0506] _cell_length_c [27.3494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2BeP] _chemical_formula_sum '[Nd6 Be3 P3]' _cell_volume [388.6075] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.1098 1 Be Be1 3 0.0000 0.0000 0.0000 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
oqmd-3896552
FeHgLu2
data_[Lu8Fe4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8549] _cell_length_b [6.8549] _cell_length_c [6.8549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Lu2FeHg] _chemical_formula_sum '[Lu8 Fe4 Hg4]' _cell_volume [322.1071] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
agm004716294
ClNd8Pt3Te4
data_[Nd24Te12Pt9Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5801] _cell_length_b [8.5801] _cell_length_c [22.3995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd8Te4Pt3Cl] _chemical_formula_sum '[Nd24 Te12 Pt9 Cl3]' _cell_volume [1428.0811] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 18 0.0132 0.5066 0.2588 1 Nd Nd1 6 0.0000 0.0000 0.2633 1 Te Te2 9 0.0000 0.5000 0.5000 1 Te Te3 3 -0.0000 -0.0000 0.5000 1 Pt Pt4 9 0.0000 0.5000 0.0000 1 Cl Cl5 3 -0.0000 -0.0000 0.0000 1 ]
agm005741560
Pb2RhY3
data_[Y12Rh4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.5445] _cell_length_b [4.4136] _cell_length_c [11.7816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Y3RhPb2] _chemical_formula_sum '[Y12 Rh4 Pb8]' _cell_volume [652.3076] _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 0.0530 0.2500 0.3675 1 Y Y1 4 0.1212 0.7500 0.9573 1 Y Y2 4 0.2453 0.2500 0.7108 1 Rh Rh3 4 0.1269 0.2500 0.1310 1 Pb Pb4 4 0.0093 0.2500 0.8075 1 Pb Pb5 4 0.1839 0.7500 0.5002 1 ]
agm004212305
CuMo2Ru
data_[Cu2Mo4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3854] _cell_length_b [7.8085] _cell_length_c [2.7503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CuMo2Ru] _chemical_formula_sum '[Cu2 Mo4 Ru2]' _cell_volume [115.6555] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.5000 1 Mo Mo1 4 0.2500 0.2500 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.5000 1 ]
mp-1022494
Mg6SrZr
data_[Sr2Mg12Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7559] _cell_length_b [9.2251] _cell_length_c [9.4014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SrMg6Zr] _chemical_formula_sum '[Sr2 Mg12 Zr2]' _cell_volume [412.4784] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.5000 0.0000 0.6285 1 Mg Mg1 4 0.0000 0.2287 0.1245 1 Mg Mg2 4 0.5000 0.2459 0.3744 1 Mg Mg3 2 0.0000 0.0000 0.3561 1 Mg Mg4 2 0.0000 0.0000 0.8946 1 Zr Zr5 2 0.5000 0.0000 0.1229 1 ]
agm005744908
CrF3Na
data_[Na4Cr4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9376] _cell_length_b [3.1764] _cell_length_c [6.7089] _cell_angle_alpha [90.0000] _cell_angle_beta [98.2128] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaCrF3] _chemical_formula_sum '[Na4 Cr4 F12]' _cell_volume [293.9644] _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 0.1585 0.0000 0.8690 1 Cr Cr1 4 0.0952 0.5000 0.3514 1 F F2 4 0.0086 0.0000 0.2391 1 F F3 4 0.1570 0.0000 0.5191 1 F F4 4 0.1756 0.5000 0.0989 1 ]
mp-1225525
Er2GaMn3
data_[Er6Mn9Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3684] _cell_length_b [5.3684] _cell_length_c [12.8119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2Mn3Ga] _chemical_formula_sum '[Er6 Mn9 Ga3]' _cell_volume [319.7686] _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 [ Er Er0 6 0.0000 0.0000 0.3765 1 Mn Mn1 9 0.0000 0.5000 0.5000 1 Ga Ga2 3 -0.0000 -0.0000 0.0000 1 ]
agm001932974
Hf2NbSi
data_[Hf6Nb3Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1726] _cell_length_b [3.1726] _cell_length_c [26.9492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2NbSi] _chemical_formula_sum '[Hf6 Nb3 Si3]' _cell_volume [234.9176] _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 [ Hf Hf0 6 0.0000 0.0000 0.2546 1 Nb Nb1 3 -0.0000 -0.0000 0.5000 1 Si Si2 3 0.0000 0.0000 0.0000 1 ]
oqmd-8979293
C3Cu3Mn4W2
data_[Mn16Cu12W8C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6250] _cell_length_b [4.9704] _cell_length_c [12.4308] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4903] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Mn4Cu3W2C3] _chemical_formula_sum '[Mn16 Cu12 W8 C12]' _cell_volume [518.2007] _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 [ Mn Mn0 8 0.1091 0.0824 0.5786 1 Mn Mn1 8 0.2240 0.0856 0.9216 1 Cu Cu2 8 0.2345 0.1824 0.2506 1 Cu Cu3 4 0.0000 0.1157 0.7500 1 W W4 8 0.0477 0.4146 0.3862 1 C C5 8 0.0809 0.2570 1.0000 1 C C6 4 0.2500 0.2500 0.5000 1 ]
agm003613529
Ce2GeP
data_[Ce6Ge3P3] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1523] _cell_length_b [4.1523] _cell_length_c [20.4551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2GeP] _chemical_formula_sum '[Ce6 Ge3 P3]' _cell_volume [305.4360] _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 [ Ce Ce0 6 0.0000 0.0000 0.2532 1 Ge Ge1 3 0.0000 0.0000 0.5000 1 P P2 3 -0.0000 -0.0000 0.0000 1 ]
agm005214957
CoIrMnV
data_[Mn1V1Co1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6585] _cell_length_b [3.6781] _cell_length_c [3.7024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MnVCoIr] _chemical_formula_sum '[Mn1 V1 Co1 Ir1]' _cell_volume [49.8209] _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 0.0000 0.5000 1 V V1 1 0.5000 0.5000 0.0000 1 Co Co2 1 0.0000 0.5000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
agm001291036
HfPtTiZr
data_[Hf4Zr4Ti4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6994] _cell_length_b [6.6994] _cell_length_c [6.6994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrTiPt] _chemical_formula_sum '[Hf4 Zr4 Ti4 Pt4]' _cell_volume [300.6787] _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 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Ti Ti2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm004826448
CeDyNp2Se4
data_[Ce1Dy1Np2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Np 1.3600 1.7500 1.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1062] _cell_length_b [4.1187] _cell_length_c [7.1602] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4066] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeDy(NpSe2)2] _chemical_formula_sum '[Ce1 Dy1 Np2 Se4]' _cell_volume [197.6611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.5000 0.5000 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 Np Np2 1 0.5000 0.0000 0.5000 1 Np Np3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2507 0.5000 0.2456 1 Se Se5 2 0.2551 0.0000 0.7565 1 ]
oqmd-3547352
CoFeOSe
data_[Fe4Co4Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.6946] _cell_length_b [7.1146] _cell_length_c [7.2434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [FeCoSeO] _chemical_formula_sum '[Fe4 Co4 Se4 O4]' _cell_volume [293.4667] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.2002 0.1234 0.3055 1 Co Co1 4 0.1741 0.3079 0.8947 1 Se Se2 4 0.0256 0.1156 0.6288 1 O O3 4 0.0096 0.2186 0.1138 1 ]
oqmd-5428093
Ce2Pr
data_[Ce8Pr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9581] _cell_length_b [7.9581] _cell_length_c [7.9581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ce2Pr] _chemical_formula_sum '[Ce8 Pr4]' _cell_volume [503.9916] _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 8 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 ]
agm002718847
K2OTe
data_[K8Te4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9402] _cell_length_b [7.9402] _cell_length_c [7.9402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2TeO] _chemical_formula_sum '[K8 Te4 O4]' _cell_volume [500.6082] _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 8 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]
agm003418990
Bi2Li3Tl
data_[Li3Tl1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4259] _cell_length_b [3.4259] _cell_length_c [11.9626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li3TlBi2] _chemical_formula_sum '[Li3 Tl1 Bi2]' _cell_volume [140.4004] _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 2 0.0000 0.0000 0.3317 1 Li Li1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 Bi Bi3 2 0.5000 0.5000 0.1732 1 ]
agm004845412
Ce2LaP4Pm
data_[La1Ce2Pm1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1788] _cell_length_b [4.1433] _cell_length_c [7.1811] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4439] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaCe2PmP4] _chemical_formula_sum '[La1 Ce2 Pm1 P4]' _cell_volume [201.4116] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Ce Ce1 1 0.0000 0.5000 0.5000 1 Ce Ce2 1 0.5000 0.0000 0.5000 1 Pm Pm3 1 0.0000 0.0000 0.0000 1 P P4 2 0.2430 0.0000 0.7394 1 P P5 2 0.2493 0.5000 0.2578 1 ]
agm005844801
AlIn2Nd4
data_[Nd12Al3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3556] _cell_length_b [5.3556] _cell_length_c [26.2450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd4AlIn2] _chemical_formula_sum '[Nd12 Al3 In6]' _cell_volume [651.9193] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.1263 1 Nd Nd1 6 0.0000 0.0000 0.3777 1 Al Al2 3 0.0000 0.0000 0.0000 1 In In3 6 0.0000 0.0000 0.2504 1 ]
agm002866441
NaRe2Ta
data_[Na4Ta4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3703] _cell_length_b [7.3703] _cell_length_c [5.3956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NaTaRe2] _chemical_formula_sum '[Na4 Ta4 Re8]' _cell_volume [293.0955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Re Re2 8 0.2293 0.2500 0.1250 1 ]
agm002659738
Cl2ScTc
data_[Sc4Tc4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4666] _cell_length_b [6.4666] _cell_length_c [6.4666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScTcCl2] _chemical_formula_sum '[Sc4 Tc4 Cl8]' _cell_volume [270.4180] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
mp-1235130
H6LiNd2O6
data_[Li1Nd2H6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.8105] _cell_length_b [6.5208] _cell_length_c [6.5737] _cell_angle_alpha [119.2579] _cell_angle_beta [90.0152] _cell_angle_gamma [90.1438] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiNd2(HO)6] _chemical_formula_sum '[Li1 Nd2 H6 O6]' _cell_volume [142.5035] _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 0.0000 0.0000 1 Nd Nd1 2 0.2602 0.3323 0.6675 1 H H2 2 0.1486 0.8320 0.0983 1 H H3 2 0.1585 0.8848 0.7196 1 H H4 2 0.1620 0.2765 0.1694 1 O O5 2 0.2530 0.4018 0.3200 1 O O6 2 0.2564 0.9160 0.5983 1 O O7 2 0.2588 0.6854 0.0773 1 ]
agm004384016
Ag2ReSe
data_[Re2Ag4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7920] _cell_length_b [3.7920] _cell_length_c [9.8618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ReAg2Se] _chemical_formula_sum '[Re2 Ag4 Se2]' _cell_volume [141.8050] _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 [ Re Re0 2 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
agm004613211
As2Sb3TeTh6
data_[Th12Sb6Te2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.2260] _cell_length_b [4.4061] _cell_length_c [8.8599] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6Sb3TeAs2] _chemical_formula_sum '[Th12 Sb6 Te2 As4]' _cell_volume [731.3470] _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 4 0.0098 0.0000 0.2561 1 Th Th1 4 0.1701 0.5000 0.1052 1 Th Th2 4 0.1722 0.5000 0.5707 1 Sb Sb3 4 0.1617 0.0000 0.8334 1 Sb Sb4 2 0.0000 0.5000 0.5000 1 Te Te5 2 0.0000 0.5000 0.0000 1 As As6 4 0.1689 0.0000 0.3361 1 ]
agm005657764
Cs2In6Tl9
data_[Cs2Tl9In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.1973] _cell_length_b [7.1973] _cell_length_c [14.5250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Cs2(Tl3In2)3] _chemical_formula_sum '[Cs2 Tl9 In6]' _cell_volume [651.6121] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.3251 1 Tl Tl1 6 0.0000 0.5000 0.1647 1 Tl Tl2 3 0.0000 0.5000 0.5000 1 In In3 4 0.3333 0.6667 0.6673 1 In In4 2 0.3333 0.6667 0.0000 1 ]
agm1000003669
CrO
data_[Cr2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [15.7577] _cell_length_b [6.4828] _cell_length_c [15.7577] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CrO] _chemical_formula_sum '[Cr2 O2]' _cell_volume [1394.0458] _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 [ Cr Cr0 2 0.5114 0.2500 0.9934 1 O O1 1 0.4477 0.5000 0.9577 1 O O2 1 0.5296 0.0000 0.0555 1 ]