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agm002623430
SbTeY3
data_[Y3Sb1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6021] _cell_length_b [5.6021] _cell_length_c [5.6021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3SbTe] _chemical_formula_sum '[Y3 Sb1 Te1]' _cell_volume [175.8138] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.5000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.0000 1 ]
agm003118054
HgNbTe2
data_[Nb4Hg4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8749] _cell_length_b [5.3542] _cell_length_c [11.8315] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2543] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NbHgTe2] _chemical_formula_sum '[Nb4 Hg4 Te8]' _cell_volume [415.9165] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1789 0.6209 0.9774 1 Hg Hg1 4 0.1341 0.6363 0.2397 1 Te Te2 4 0.2001 0.1348 0.0723 1 Te Te3 4 0.4186 0.1415 0.3588 1 ]
agm001099852
Hg2TiTm
data_[Tm4Ti4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0601] _cell_length_b [7.0601] _cell_length_c [7.0601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmTiHg2] _chemical_formula_sum '[Tm4 Ti4 Hg8]' _cell_volume [351.9053] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 ]
oqmd-8027268
B4PbPm
data_[Pm2B8Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2567] _cell_length_b [5.4314] _cell_length_c [8.8056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PmB4Pb] _chemical_formula_sum '[Pm2 B8 Pb2]' _cell_volume [155.7556] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.5000 1 B B1 8 0.0000 0.3275 0.2426 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
agm002848281
Be2HfLi
data_[Li4Hf4Be8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6181] _cell_length_b [6.6181] _cell_length_c [5.1755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiHfBe2] _chemical_formula_sum '[Li4 Hf4 Be8]' _cell_volume [226.6864] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Be Be2 8 0.2159 0.2500 0.6250 1 ]
agm002712532
Na2SiTi
data_[Na8Ti4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9378] _cell_length_b [6.9378] _cell_length_c [6.9378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2TiSi] _chemical_formula_sum '[Na8 Ti4 Si4]' _cell_volume [333.9417] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
agm005042988
AcAuCuPt3
data_[Ac4Cu4Pt12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.2115] _cell_length_b [13.0891] _cell_length_c [5.9380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcCuPt3Au] _chemical_formula_sum '[Ac4 Cu4 Pt12 Au4]' _cell_volume [482.7791] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.3025 0.7500 1 Cu Cu1 4 0.0000 0.0761 0.7500 1 Pt Pt2 8 0.2151 0.5000 0.0000 1 Pt Pt3 4 0.0000 0.1375 0.2500 1 Au Au4 4 0.0000 0.3428 0.2500 1 ]
agm003623681
CuGeTb2
data_[Tb4Cu2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8929] _cell_length_b [4.1906] _cell_length_c [7.8759] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4078] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tb2CuGe] _chemical_formula_sum '[Tb4 Cu2 Ge2]' _cell_volume [182.2844] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.2138 0.2500 0.9161 1 Tb Tb1 2 0.2161 0.2500 0.4392 1 Cu Cu2 2 0.3704 0.7500 0.7175 1 Ge Ge3 2 0.3376 0.7500 0.2090 1 ]
agm002090783
AuLi2Ti
data_[Li4Ti2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.7065] _cell_length_b [3.0537] _cell_length_c [9.2342] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5564] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Li2TiAu] _chemical_formula_sum '[Li4 Ti2 Au2]' _cell_volume [131.2372] _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 1 0.1579 0.0000 0.9586 1 Li Li1 1 0.1806 0.5000 0.2230 1 Li Li2 1 0.2231 0.5000 0.6968 1 Li Li3 1 0.6980 0.0000 0.7082 1 Ti Ti4 1 0.6772 0.0000 0.1981 1 Ti Ti5 1 0.7473 0.5000 0.4396 1 Au Au6 1 0.2516 0.0000 0.4560 1 Au Au7 1 0.6661 0.5000 0.9470 1 ]
agm006018334
Ca3PmZn8
data_[Ca3Pm1Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.6321] _cell_length_b [5.6321] _cell_length_c [8.8202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Ca3PmZn8] _chemical_formula_sum '[Ca3 Pm1 Zn8]' _cell_volume [242.3005] _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 0.9418 1 Ca Ca1 1 0.6667 0.3333 0.0576 1 Ca Ca2 1 0.6667 0.3333 0.4428 1 Pm Pm3 1 0.0000 0.0000 0.5562 1 Zn Zn4 3 0.0021 0.5010 0.7492 1 Zn Zn5 3 0.1672 0.3343 0.2506 1 Zn Zn6 1 0.3333 0.6667 0.0013 1 Zn Zn7 1 0.3333 0.6667 0.5009 1 ]
agm001582403
HgNa2NbTc
data_[Na2Nb1Tc1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0265] _cell_length_b [6.0265] _cell_length_c [4.5551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2NbTcHg] _chemical_formula_sum '[Na2 Nb1 Tc1 Hg1]' _cell_volume [165.4333] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 ]
agm001176490
Ge4PuSr
data_[Sr4Pu4Ge16] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0973] _cell_length_b [8.0973] _cell_length_c [8.0973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrPuGe4] _chemical_formula_sum '[Sr4 Pu4 Ge16]' _cell_volume [530.9034] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Ge Ge2 16 0.1275 0.1275 0.3725 1 ]
agm001256723
C5Pd3Pr12
data_[Pr96Pd24C40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.2238] _cell_length_b [16.2238] _cell_length_c [16.2238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Pr12Pd3C5] _chemical_formula_sum '[Pr96 Pd24 C40]' _cell_volume [4270.2633] _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 [ Pr Pr0 96 0.0300 0.0557 0.6495 1 Pd Pd1 24 0.0000 0.2500 0.1250 1 C C2 24 0.0000 0.2500 0.3750 1 C C3 16 0.0000 0.0000 0.0000 1 ]
agm004651051
BiI3Pb6Sb2
data_[Bi2Sb4Pb12I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1284] _cell_length_b [14.0668] _cell_length_c [8.2811] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0813] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BiSb2(Pb2I)3] _chemical_formula_sum '[Bi2 Sb4 Pb12 I6]' _cell_volume [894.8429] _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 [ Bi Bi0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.3333 0.0000 1 Pb Pb2 8 0.2408 0.1697 0.2133 1 Pb Pb3 4 0.2319 0.5000 0.2134 1 I I4 4 0.0000 0.1656 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
agm002853501
CuMgMn2
data_[Mg4Mn8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0911] _cell_length_b [7.0911] _cell_length_c [5.2417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MgMn2Cu] _chemical_formula_sum '[Mg4 Mn8 Cu4]' _cell_volume [263.5720] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Mn Mn1 8 0.2096 0.2500 0.1250 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
agm002232486
P2Rb2Ru
data_[Rb8P8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.6650] _cell_length_b [15.9888] _cell_length_c [5.3727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Rb2P2Ru] _chemical_formula_sum '[Rb8 P8 Ru4]' _cell_volume [572.5422] _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 0.2162 0.2500 1 Rb Rb1 4 0.0000 0.4242 0.7500 1 P P2 8 0.1637 0.8926 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
agm004228952
AuTeTl2
data_[Tl4Te2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0652] _cell_length_b [8.5851] _cell_length_c [4.5682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tl2TeAu] _chemical_formula_sum '[Tl4 Te2 Au2]' _cell_volume [237.8643] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.0000 1 Te Te1 2 0.0000 0.5000 0.5000 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]
agm2000103018
Br3I3Ru
data_[Ru2I6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [3.5797] _cell_length_b [19.4757] _cell_length_c [24.6903] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4065] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [Ru(IBr)3] _chemical_formula_sum '[Ru2 I6 Br6]' _cell_volume [1707.0000] _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 [ Ru Ru0 2 0.4644 0.4813 0.6428 1 I I1 2 0.2862 0.4751 0.9398 1 I I2 2 0.3882 0.4291 0.0561 1 I I3 2 0.3965 0.3851 0.5671 1 Br Br4 2 0.0055 0.4104 0.6889 1 Br Br5 2 0.1942 0.4966 0.3359 1 Br Br6 2 0.9987 0.4298 0.1807 1 ]
agm005893007
CuSb3Sn2
data_[Cu4Sn8Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [7.8581] _cell_length_b [13.5992] _cell_length_c [7.8414] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9634] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [CuSn2Sb3] _chemical_formula_sum '[Cu4 Sn8 Sb12]' _cell_volume [787.6093] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0223 0.0806 0.0168 1 Sn Sn1 4 0.0156 0.2451 0.5023 1 Sn Sn2 4 0.4991 0.0820 0.5023 1 Sb Sb3 4 0.1115 0.0664 0.3611 1 Sb Sb4 4 0.1262 0.2358 0.8944 1 Sb Sb5 4 0.1727 0.4170 0.3944 1 ]
agm005892180
F5PrTl2
data_[Pr4Tl8F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5556] _cell_length_b [7.7818] _cell_length_c [7.0841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrTl2F5] _chemical_formula_sum '[Pr4 Tl8 F20]' _cell_volume [637.0316] _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 0.0024 0.7500 0.9385 1 Tl Tl1 8 0.1718 0.5023 0.4834 1 F F2 8 0.0747 0.0324 0.8567 1 F F3 4 0.0187 0.7500 0.6114 1 F F4 4 0.1672 0.7500 0.1273 1 F F5 4 0.1936 0.2500 0.1507 1 ]
agm006078146
Ac4HoY5
data_[Ac4Y5Ho1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8145] _cell_length_b [3.8145] _cell_length_c [25.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac4Y5Ho] _chemical_formula_sum '[Ac4 Y5 Ho1]' _cell_volume [367.2014] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.1939 1 Ac Ac1 2 0.0000 0.0000 0.3980 1 Y Y2 2 0.5000 0.5000 0.0903 1 Y Y3 2 0.5000 0.5000 0.2956 1 Y Y4 1 0.5000 0.5000 0.5000 1 Ho Ho5 1 0.0000 0.0000 0.0000 1 ]
agm002151719
GaPbSe2
data_[Ga4Pb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.0196] _cell_length_b [8.0196] _cell_length_c [6.5162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [GaPbSe2] _chemical_formula_sum '[Ga4 Pb4 Se8]' _cell_volume [419.0778] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.5000 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.2500 1 Se Se2 8 0.1685 0.3315 0.5000 1 ]
agm005110240
In2SnZn
data_[Zn3In6Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5171] _cell_length_b [3.5171] _cell_length_c [27.8923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnIn2Sn] _chemical_formula_sum '[Zn3 In6 Sn3]' _cell_volume [298.8005] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.0000 0.3334 1 In In1 3 0.0000 0.0000 0.7409 1 In In2 3 0.0000 0.0000 0.9253 1 Sn Sn3 3 0.0000 0.0000 0.5004 1 ]
agm005772501
Ca2O6Tc
data_[Ca4Tc2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5772] _cell_length_b [5.9399] _cell_length_c [9.1558] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0673] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ca2TcO6] _chemical_formula_sum '[Ca4 Tc2 O12]' _cell_volume [262.4969] _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 0.1834 0.5883 0.2294 1 Tc Tc1 2 0.5000 0.0000 0.5000 1 O O2 4 0.1792 0.6658 0.9512 1 O O3 4 0.2706 0.2427 0.8990 1 O O4 4 0.4557 0.5856 0.7901 1 ]
agm004356450
CuFe2Rh
data_[Fe6Cu3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.6468] _cell_length_b [2.6468] _cell_length_c [25.3685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Fe2CuRh] _chemical_formula_sum '[Fe6 Cu3 Rh3]' _cell_volume [153.9078] _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 [ Fe Fe0 3 0.0000 0.0000 0.0003 1 Fe Fe1 3 0.0000 0.0000 0.7490 1 Cu Cu2 3 0.0000 0.0000 0.2523 1 Rh Rh3 3 0.0000 0.0000 0.4984 1 ]
oqmd-5676438
AgCsO
data_[Cs4Ag4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9042] _cell_length_b [10.7391] _cell_length_c [5.5131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsAgO] _chemical_formula_sum '[Cs4 Ag4 O4]' _cell_volume [349.5644] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.3122 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.1443 0.7500 1 ]
agm001220378
Gd2LuPr
data_[Pr1Gd2Lu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0521] _cell_length_b [5.0521] _cell_length_c [5.0883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrGd2Lu] _chemical_formula_sum '[Pr1 Gd2 Lu1]' _cell_volume [129.8722] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5000 1 Gd Gd1 2 0.0000 0.5000 0.0000 1 Lu Lu2 1 0.5000 0.5000 0.5000 1 ]
agm005505372
C3Ru2
data_[Ru16C24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.6923] _cell_length_b [12.9132] _cell_length_c [2.9755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Ru2C3] _chemical_formula_sum '[Ru16 C24]' _cell_volume [410.8305] _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 [ Ru Ru0 16 0.0156 0.3369 0.4851 1 C C1 16 0.1242 0.0258 0.7275 1 C C2 8 0.0000 0.0000 0.8248 1 ]
agm005826531
Ca6IrPt
data_[Ca12Ir2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.8525] _cell_length_b [6.8525] _cell_length_c [13.4025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [Ca6IrPt] _chemical_formula_sum '[Ca12 Ir2 Pt2]' _cell_volume [545.0296] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 12 0.0030 0.3304 0.1226 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 Pt Pt2 2 0.3333 0.6667 0.2500 1 ]
agm001844649
FePuTm
data_[Tm2Pu2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2970] _cell_length_b [3.2970] _cell_length_c [12.0523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TmPuFe] _chemical_formula_sum '[Tm2 Pu2 Fe2]' _cell_volume [131.0131] _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 2 0.0000 0.0000 0.0269 1 Pu Pu1 2 0.0000 0.0000 0.2990 1 Fe Fe2 2 0.0000 0.0000 0.6741 1 ]
oqmd-6426881
AuPbSm2
data_[Sm4Pb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6126] _cell_length_b [4.1907] _cell_length_c [11.5983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Sm2PbAu] _chemical_formula_sum '[Sm4 Pb2 Au2]' _cell_volume [224.1960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.8630 1 Sm Sm1 2 0.5000 0.0000 0.1432 1 Pb Pb2 2 0.0000 0.0000 0.5861 1 Au Au3 2 0.5000 0.0000 0.4077 1 ]
agm002177982
P2Ta
data_[Ta4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5852] _cell_length_b [3.3461] _cell_length_c [8.2625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TaP2] _chemical_formula_sum '[Ta4 P8]' _cell_volume [182.0629] _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 0.2490 0.7500 0.3429 1 P P1 4 0.0676 0.7500 0.6358 1 P P2 4 0.1205 0.7500 0.0499 1 ]
agm003730862
Er3PrRh
data_[Pr4Er12Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9598] _cell_length_b [7.3147] _cell_length_c [10.0934] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3014] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [PrEr3Rh] _chemical_formula_sum '[Pr4 Er12 Rh4]' _cell_volume [561.0808] _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 0.3187 0.5415 0.2415 1 Er Er1 4 0.0884 0.6278 0.8936 1 Er Er2 4 0.2103 0.0087 0.1191 1 Er Er3 4 0.4287 0.2072 0.4696 1 Rh Rh4 4 0.0633 0.2435 0.8980 1 ]
oqmd-2003026
FeGe2LiO6
data_[Li4Fe4Ge8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1082] _cell_length_b [8.5729] _cell_length_c [5.5253] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8821] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiFe(GeO3)2] _chemical_formula_sum '[Li4 Fe4 Ge8 O24]' _cell_volume [450.2645] _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 0.2809 0.2500 1 Fe Fe1 4 0.0000 0.0918 0.7500 1 Ge Ge2 8 0.2121 0.4052 0.7504 1 O O3 8 0.1022 0.0951 0.1448 1 O O4 8 0.1351 0.4757 0.4291 1 O O5 8 0.1471 0.2164 0.7107 1 ]
agm004822321
LiNpSe4Sm2
data_[Li1Sm2Np1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 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 [7.1289] _cell_length_b [4.1244] _cell_length_c [7.1411] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiSm2NpSe4] _chemical_formula_sum '[Li1 Sm2 Np1 Se4]' _cell_volume [197.6625] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.5000 1 Sm Sm1 1 0.5000 0.0000 0.5000 1 Sm Sm2 1 0.5000 0.5000 0.0000 1 Np Np3 1 0.0000 0.0000 0.0000 1 Se Se4 2 0.2397 0.0000 0.7411 1 Se Se5 2 0.2410 0.5000 0.2521 1 ]
agm003321488
Ac7In2Rh2
data_[Ac14In4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.6711] _cell_length_b [12.2431] _cell_length_c [7.6406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac7(InRh)2] _chemical_formula_sum '[Ac14 In4 Rh4]' _cell_volume [811.1302] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2500 0.2500 0.2528 1 Ac Ac1 4 0.0000 0.5000 0.2462 1 Ac Ac2 2 0.0000 0.0000 0.0000 1 In In3 4 0.1655 0.0000 0.5000 1 Rh Rh4 4 0.0000 0.2946 0.0000 1 ]
agm002649364
BrIrPt2
data_[Ir4Pt8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4506] _cell_length_b [6.4506] _cell_length_c [6.4506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [IrPt2Br] _chemical_formula_sum '[Ir4 Pt8 Br4]' _cell_volume [268.4117] _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 [ Ir Ir0 4 0.0000 0.0000 0.5000 1 Pt Pt1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm001260242
BrCsRb
data_[Cs1Rb1Br1] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.0769] _cell_length_b [5.0769] _cell_length_c [8.7780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CsRbBr] _chemical_formula_sum '[Cs1 Rb1 Br1]' _cell_volume [195.9409] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0887 1 Rb Rb1 1 0.3333 0.6667 0.5710 1 Br Br2 1 0.6667 0.3333 0.3403 1 ]
oqmd-6348507
DyGd2HoIn2
data_[Gd2Dy1Ho1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.4024] _cell_length_b [5.4024] _cell_length_c [6.7357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Gd2DyHoIn2] _chemical_formula_sum '[Gd2 Dy1 Ho1 In2]' _cell_volume [170.2508] _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 [ Gd Gd0 2 0.3333 0.6667 0.2502 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 Ho Ho2 1 0.6667 0.3333 0.5000 1 In In3 1 0.0000 0.0000 0.5000 1 In In4 1 0.6667 0.3333 0.0000 1 ]
agm004506744
Ge3La2Pt4Zn
data_[La2Zn1Ge3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4091] _cell_length_b [4.4091] _cell_length_c [10.1686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2ZnGe3Pt4] _chemical_formula_sum '[La2 Zn1 Ge3 Pt4]' _cell_volume [197.6765] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7465 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.1279 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3714 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm001626067
MgNScTi2
data_[Mg1Sc1Ti2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2227] _cell_length_b [4.2227] _cell_length_c [4.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgScTi2N] _chemical_formula_sum '[Mg1 Sc1 Ti2 N1]' _cell_volume [79.4631] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Ti Ti2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm004918211
DyMgS8Y4
data_[Dy3Y12Mg3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.9838] _cell_length_b [7.9838] _cell_length_c [19.5565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [DyY4MgS8] _chemical_formula_sum '[Dy3 Y12 Mg3 S24]' _cell_volume [1079.5513] _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 [ Y Y0 9 0.1702 0.3405 0.8325 1 Dy Dy1 3 0.0000 0.0000 0.0028 1 Y Y2 3 0.0000 0.0000 0.6249 1 Mg Mg3 3 0.0000 0.0000 0.3750 1 S S4 9 0.0099 0.5050 0.7510 1 S S5 9 0.1781 0.3563 0.5807 1 S S6 3 0.0000 0.0000 0.2464 1 S S7 3 0.0000 0.0000 0.7583 1 ]
agm004993274
CEr2HgTc
data_[Er2Tc1Hg1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9312] _cell_length_b [4.9312] _cell_length_c [3.9980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er2TcHgC] _chemical_formula_sum '[Er2 Tc1 Hg1 C1]' _cell_volume [97.2190] _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 [ Er Er0 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm006049384
Ag4AlLi4
data_[Li8Al2Ag8] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.1991] _cell_length_b [8.1991] _cell_length_c [4.3524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li4AlAg4] _chemical_formula_sum '[Li8 Al2 Ag8]' _cell_volume [292.5950] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1662 0.1662 0.5000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.0000 0.3247 0.0000 1 ]
agm006080379
GaS5Sm7
data_[Sm28Ga4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9998] _cell_length_b [13.2761] _cell_length_c [23.9679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm7GaS5] _chemical_formula_sum '[Sm28 Ga4 S20]' _cell_volume [1272.7429] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.1361 0.0360 1 Sm Sm1 8 0.0000 0.3179 0.6757 1 Sm Sm2 8 0.0000 0.4090 0.1098 1 Sm Sm3 4 0.0000 0.0287 0.7500 1 Ga Ga4 4 0.0000 0.3026 0.2500 1 S S5 8 0.0000 0.0467 0.1414 1 S S6 8 0.0000 0.2255 0.5710 1 S S7 4 0.0000 0.5000 0.0000 1 ]
agm001642366
AuMg2NRu
data_[Mg2Ru1Au1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3902] _cell_length_b [4.3902] _cell_length_c [3.8244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2RuAuN] _chemical_formula_sum '[Mg2 Ru1 Au1 N1]' _cell_volume [73.7128] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.0000 1 Ru Ru1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm004505744
BCo3Ga2Pm3
data_[Pm3Ga2Co3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2996] _cell_length_b [7.2996] _cell_length_c [3.5901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pm3Ga2Co3B] _chemical_formula_sum '[Pm3 Ga2 Co3 B1]' _cell_volume [165.6635] _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 3 0.0000 0.3649 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.5000 1 Co Co2 3 0.0000 0.8068 0.5000 1 B B3 1 0.0000 0.0000 0.0000 1 ]
agm004753781
Ga2Ir2PaSr
data_[Sr1Pa1Ga2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3854] _cell_length_b [4.3854] _cell_length_c [7.9609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SrPa(GaIr)2] _chemical_formula_sum '[Sr1 Pa1 Ga2 Ir2]' _cell_volume [132.5902] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Pa Pa1 1 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.3333 0.6667 0.7265 1 Ir Ir3 2 0.3333 0.6667 0.3093 1 ]
agm003585267
HoMg8Y3
data_[Y9Ho3Mg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.0551] _cell_length_b [6.0551] _cell_length_c [29.4362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Y3HoMg8] _chemical_formula_sum '[Y9 Ho3 Mg24]' _cell_volume [934.6756] _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 [ Y Y0 3 0.0000 0.0000 0.3752 1 Y Y1 3 0.0000 0.0000 0.5003 1 Y Y2 3 0.0000 0.0000 0.9994 1 Ho Ho3 3 0.0000 0.0000 0.8750 1 Mg Mg4 9 0.0000 0.5000 0.4376 1 Mg Mg5 9 0.0001 0.5000 0.9375 1 Mg Mg6 3 0.0000 0.0000 0.1875 1 Mg Mg7 3 0.0000 0.0000 0.6875 1 ]
agm001029096
CuTaTb
data_[Tb2Ta2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2260] _cell_length_b [3.2260] _cell_length_c [11.3848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbTaCu] _chemical_formula_sum '[Tb2 Ta2 Cu2]' _cell_volume [118.4819] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.3275 1 Ta Ta1 2 0.5000 0.5000 0.1323 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Cu Cu3 1 0.5000 0.5000 0.5000 1 ]
agm004748207
Ga2Ni2PmSi
data_[Pm1Ga2Si1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3013] _cell_length_b [4.3013] _cell_length_c [5.5686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmGa2SiNi2] _chemical_formula_sum '[Pm1 Ga2 Si1 Ni2]' _cell_volume [103.0260] _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 1 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.5000 0.5000 0.2617 1 Si Si2 1 0.0000 0.0000 0.0000 1 Ni Ni3 2 0.0000 0.5000 0.0000 1 ]
agm001292198
CuLuOsTi
data_[Lu4Ti4Cu4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4534] _cell_length_b [6.4534] _cell_length_c [6.4534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuTiCuOs] _chemical_formula_sum '[Lu4 Ti4 Cu4 Os4]' _cell_volume [268.7668] _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 0.0000 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
agm002759063
Br2CaGa
data_[Ca3Ga3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4416] _cell_length_b [4.4416] _cell_length_c [27.4212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaGaBr2] _chemical_formula_sum '[Ca3 Ga3 Br6]' _cell_volume [468.4890] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 Br Br2 6 0.0000 0.0000 0.1008 1 ]
agm005469463
BaFe4Ni
data_[Ba4Fe16Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2851] _cell_length_b [7.2851] _cell_length_c [7.2851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaFe4Ni] _chemical_formula_sum '[Ba4 Fe16 Ni4]' _cell_volume [386.6398] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Fe Fe1 16 0.1220 0.1220 0.6220 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 ]
agm005041631
AcGaN3Y
data_[Ac2Y2Ga2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6006] _cell_length_b [3.5446] _cell_length_c [7.7597] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4942] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcYGaN3] _chemical_formula_sum '[Ac2 Y2 Ga2 N6]' _cell_volume [205.5587] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.1879 0.7500 0.1975 1 Y Y1 2 0.3568 0.2500 0.8472 1 Ga Ga2 2 0.0988 0.7500 0.6105 1 N N3 2 0.1329 0.7500 0.8614 1 N N4 2 0.1628 0.2500 0.5082 1 N N5 2 0.4175 0.2500 0.1462 1 ]
agm002916931
ClLa2Ni2
data_[La4Ni4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3869] _cell_length_b [5.3869] _cell_length_c [7.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2Ni2Cl] _chemical_formula_sum '[La4 Ni4 Cl2]' _cell_volume [224.6701] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.3546 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
oqmd-5640933
BHoPt2
data_[Ho3B3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_422] _cell_length_a [5.3340] _cell_length_b [5.3340] _cell_length_c [7.9655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [181] _chemical_formula_structural [HoBPt2] _chemical_formula_sum '[Ho3 B3 Pt6]' _cell_volume [196.2665] _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 [ Ho Ho0 3 0.0000 0.5000 0.8333 1 B B1 3 0.0000 0.5000 0.3333 1 Pt Pt2 6 0.1522 0.3045 0.5000 1 ]
agm003533874
Bi2Dy8Pb
data_[Dy16Bi4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5609] _cell_length_b [5.1857] _cell_length_c [6.9854] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy8Bi2Pb] _chemical_formula_sum '[Dy16 Bi4 Pb2]' _cell_volume [671.6738] _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 4 0.0317 0.0000 0.7463 1 Dy Dy1 4 0.0924 0.5000 0.4405 1 Dy Dy2 4 0.1624 0.5000 0.9151 1 Dy Dy3 4 0.2159 0.0000 0.6271 1 Bi Bi4 4 0.1663 0.0000 0.1789 1 Pb Pb5 2 0.0000 0.5000 0.0000 1 ]
agm001626909
CIrPbY2
data_[Y2Ir1Pb1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0971] _cell_length_b [5.0971] _cell_length_c [3.9828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2IrPbC] _chemical_formula_sum '[Y2 Ir1 Pb1 C1]' _cell_volume [103.4760] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Ir Ir1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
oqmd-3547392
Ni5Sn5V4
data_[V8Ni10Sn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.1847] _cell_length_b [9.1847] _cell_length_c [5.8096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [V4(NiSn)5] _chemical_formula_sum '[V8 Ni10 Sn10]' _cell_volume [490.0888] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.0995 0.2991 0.0080 1 Ni Ni1 8 0.1081 0.7843 0.2209 1 Ni Ni2 2 0.0000 0.5000 0.7500 1 Sn Sn3 8 0.0857 0.2812 0.5127 1 Sn Sn4 2 0.0000 0.0000 0.0000 1 ]
agm003444102
Cu2FePd4
data_[Fe2Cu4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3676] _cell_length_b [5.1333] _cell_length_c [7.1121] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0995] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Fe(CuPd2)2] _chemical_formula_sum '[Fe2 Cu4 Pd8]' _cell_volume [206.9484] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.2325 0.7500 0.1642 1 Cu Cu1 2 0.2163 0.2500 0.9956 1 Cu Cu2 2 0.4448 0.2500 0.4572 1 Pd Pd3 4 0.3927 0.0005 0.7731 1 Pd Pd4 2 0.0008 0.2500 0.2214 1 Pd Pd5 2 0.0582 0.7500 0.4140 1 ]
agm003344148
Cd2Pr3Tb5
data_[Tb20Pr12Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [13.3669] _cell_length_b [14.8068] _cell_length_c [6.6973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Tb5Pr3Cd2] _chemical_formula_sum '[Tb20 Pr12 Cd8]' _cell_volume [1325.5380] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0998 0.3299 0.0000 1 Tb Tb1 8 0.2403 0.5000 0.2500 1 Tb Tb2 4 0.0000 0.5000 0.2500 1 Pr Pr3 8 0.1388 0.2294 0.5000 1 Pr Pr4 4 0.0000 0.0000 0.2500 1 Cd Cd5 8 0.1371 0.1382 0.0000 1 ]
agm005837414
CdPt9Zr2
data_[Zr2Cd1Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0495] _cell_length_b [4.0495] _cell_length_c [12.1392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2CdPt9] _chemical_formula_sum '[Zr2 Cd1 Pt9]' _cell_volume [199.0639] _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 2 0.0000 0.0000 0.3295 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.1701 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3347 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
agm001553311
La2NbSbSi
data_[La2Nb1Si1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5591] _cell_length_b [5.5591] _cell_length_c [4.8400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2NbSiSb] _chemical_formula_sum '[La2 Nb1 Si1 Sb1]' _cell_volume [149.5697] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 ]
agm005796497
Cl4GaPu
data_[Pu4Ga4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.3436] _cell_length_b [8.6542] _cell_length_c [12.7716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [PuGaCl4] _chemical_formula_sum '[Pu4 Ga4 Cl16]' _cell_volume [922.2025] _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 [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.0000 0.0404 0.2449 1 Cl Cl3 8 0.2402 0.2500 0.0415 1 ]
agm005759548
CdCu6Ga
data_[Cd1Ga1Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8063] _cell_length_b [3.8063] _cell_length_c [7.3949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdGaCu6] _chemical_formula_sum '[Cd1 Ga1 Cu6]' _cell_volume [107.1350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.5000 0.2635 1 Cu Cu3 1 0.5000 0.5000 0.0000 1 Cu Cu4 1 0.5000 0.5000 0.5000 1 ]
agm005511858
SiTe2
data_[Si4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.2304] _cell_length_b [8.2304] _cell_length_c [8.0183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SiTe2] _chemical_formula_sum '[Si4 Te8]' _cell_volume [470.3864] _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 [ Si Si0 4 0.3333 0.6667 0.9187 1 Te Te1 6 0.1749 0.3499 0.7500 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
agm003318726
Ac2Ga2Te7
data_[Ac4Ga4Te14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8037] _cell_length_b [13.5684] _cell_length_c [7.4238] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6222] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Ga2Te7] _chemical_formula_sum '[Ac4 Ga4 Te14]' _cell_volume [924.2309] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.2957 0.0000 1 Ga Ga1 4 0.2495 0.5000 0.6080 1 Te Te2 8 0.2099 0.3298 0.7395 1 Te Te3 4 0.1805 0.5000 0.2282 1 Te Te4 2 0.0000 0.0000 0.5000 1 ]
oqmd-2580210
AuCrLiSi
data_[Li4Cr4Si4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1323] _cell_length_b [6.1323] _cell_length_c [6.1323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCrSiAu] _chemical_formula_sum '[Li4 Cr4 Si4 Au4]' _cell_volume [230.6037] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
agm005033429
IrSSeTh3
data_[Th6Ir2Se2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.5098] _cell_length_b [4.0340] _cell_length_c [10.2357] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6413] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Th3IrSeS] _chemical_formula_sum '[Th6 Ir2 Se2 S2]' _cell_volume [309.9615] _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 2 0.0714 0.7500 0.1668 1 Th Th1 2 0.2200 0.2500 0.5131 1 Th Th2 2 0.4108 0.7500 0.8480 1 Ir Ir3 2 0.0861 0.7500 0.6759 1 Se Se4 2 0.4176 0.7500 0.3321 1 S S5 2 0.2457 0.2500 0.0076 1 ]
agm004795151
Au4CdMg2Nd
data_[Nd3Mg6Cd3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6844] _cell_length_b [4.6844] _cell_length_c [26.7185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdMg2CdAu4] _chemical_formula_sum '[Nd3 Mg6 Cd3 Au12]' _cell_volume [507.7571] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Mg Mg1 6 0.0000 0.0000 0.2394 1 Cd Cd2 3 -0.0000 -0.0000 0.5000 1 Au Au3 6 0.0000 0.0000 0.1215 1 Au Au4 6 0.0000 0.0000 0.3925 1 ]
agm2000040478
Se3Tl2
data_[Tl4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0461] _cell_length_b [6.0677] _cell_length_c [22.4342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.3828] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Tl2Se3] _chemical_formula_sum '[Tl4 Se6]' _cell_volume [822.9965] _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 1 0.0492 0.9678 0.5813 1 Tl Tl1 1 0.4731 0.4476 0.5801 1 Tl Tl2 1 0.5279 0.0141 0.3411 1 Tl Tl3 1 0.9254 0.4047 0.4510 1 Se Se4 1 0.0949 0.5422 0.6543 1 Se Se5 1 0.1571 0.3363 0.3311 1 Se Se6 1 0.3960 0.5156 0.4015 1 Se Se7 1 0.4462 0.1571 0.4768 1 Se Se8 1 0.6339 0.8166 0.5204 1 Se Se9 1 0.7963 0.2979 0.6625 1 ]
agm001849616
GdLaSb
data_[La2Gd2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.1273] _cell_length_b [4.1273] _cell_length_c [10.7419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaGdSb] _chemical_formula_sum '[La2 Gd2 Sb2]' _cell_volume [182.9827] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.6295 1 Gd Gd1 2 0.0000 0.0000 0.9269 1 Sb Sb2 2 0.0000 0.0000 0.2936 1 ]
agm005150334
CuGaO5Sr2
data_[Sr8Ga4Cu4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.4917] _cell_length_b [13.7753] _cell_length_c [10.6896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2GaCuO5] _chemical_formula_sum '[Sr8 Ga4 Cu4 O20]' _cell_volume [514.1520] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1052 0.6875 1 Sr Sr1 4 0.0000 0.1429 0.3412 1 Ga Ga2 4 0.0000 0.4221 0.4377 1 Cu Cu3 4 0.0000 0.2152 0.0530 1 O O4 4 0.0000 0.0732 0.0268 1 O O5 4 0.0000 0.2916 0.6120 1 O O6 4 0.0000 0.3172 0.3297 1 O O7 4 0.0000 0.3461 0.0219 1 O O8 4 0.0000 0.4828 0.8140 1 ]
agm002397248
AlIn3Pd
data_[Al1In3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1689] _cell_length_b [5.1689] _cell_length_c [5.1689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlIn3Pd] _chemical_formula_sum '[Al1 In3 Pd1]' _cell_volume [138.1042] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 In In1 3 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
agm003504154
B6PaTc2
data_[Pa2Tc4B12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1504] _cell_length_b [6.6629] _cell_length_c [8.6155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pa(TcB3)2] _chemical_formula_sum '[Pa2 Tc4 B12]' _cell_volume [180.8476] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.5000 0.1588 1 B B2 8 0.0000 0.2457 0.3100 1 B B3 4 0.0000 0.1581 0.5000 1 ]
agm003307027
Pb3Sn2Sr2
data_[Sr4Sn4Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4236] _cell_length_b [22.8556] _cell_length_c [4.6839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sr2Sn2Pb3] _chemical_formula_sum '[Sr4 Sn4 Pb6]' _cell_volume [473.5611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1612 0.0000 1 Sn Sn1 4 0.0000 0.2904 0.5000 1 Pb Pb2 4 0.0000 0.4305 0.5000 1 Pb Pb3 2 0.0000 0.0000 0.0000 1 ]
agm004471600
Br6Cs2PSr
data_[Cs4Sr2P2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.9155] _cell_length_b [7.9155] _cell_length_c [12.9370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2SrPBr6] _chemical_formula_sum '[Cs4 Sr2 P2 Br12]' _cell_volume [810.5613] _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 0.0000 0.5000 0.2500 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.0000 0.5000 1 Br Br3 8 0.2283 0.2283 0.5000 1 Br Br4 4 0.0000 0.0000 0.2300 1 ]
agm001330195
CdInNdPm
data_[Pm4Nd4Cd4In4] 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 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7194] _cell_length_b [7.7194] _cell_length_c [7.7194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmNdCdIn] _chemical_formula_sum '[Pm4 Nd4 Cd4 In4]' _cell_volume [460.0004] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 In In3 4 0.2500 0.2500 0.2500 1 ]
agm005027818
DyErNdPm3
data_[Pm6Nd2Dy2Er2] 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 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0658] _cell_length_b [5.1238] _cell_length_c [10.2213] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5578] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pm3NdDyEr] _chemical_formula_sum '[Pm6 Nd2 Dy2 Er2]' _cell_volume [400.4564] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.1696 0.7500 0.0423 1 Pm Pm1 2 0.1699 0.2500 0.7920 1 Pm Pm2 2 0.1701 0.7500 0.5423 1 Nd Nd3 2 0.1694 0.2500 0.2924 1 Dy Dy4 2 0.4998 0.7500 0.8748 1 Er Er5 2 0.5000 0.7500 0.3752 1 ]
agm003156378
HgPuRh
data_[Pu2Hg2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2758] _cell_length_b [3.2758] _cell_length_c [11.7886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuHgRh] _chemical_formula_sum '[Pu2 Hg2 Rh2]' _cell_volume [126.4995] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.3138 1 Hg Hg1 2 0.0000 0.0000 0.0161 1 Rh Rh2 2 0.0000 0.0000 0.6701 1 ]
agm001122771
Eu2FPd
data_[Eu2Pd1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4729] _cell_length_b [3.4729] _cell_length_c [7.4126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Eu2PdF] _chemical_formula_sum '[Eu2 Pd1 F1]' _cell_volume [89.4036] _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 2 0.0000 0.0000 0.2486 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 F F2 1 0.5000 0.5000 0.0000 1 ]
agm004774072
Cu2GaSe4Sr
data_[Sr2Ga2Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.7616] _cell_length_b [6.7616] _cell_length_c [8.1826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [SrGa(CuSe2)2] _chemical_formula_sum '[Sr2 Ga2 Cu4 Se8]' _cell_volume [374.1011] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.5000 0.2500 1 Se Se3 8 0.2059 0.2059 0.3246 1 ]
agm004567701
Cd2Dy2PRh4
data_[Dy4Cd4P2Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.2023] _cell_length_b [6.2023] _cell_length_c [8.8968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy2Cd2PRh4] _chemical_formula_sum '[Dy4 Cd4 P2 Rh8]' _cell_volume [342.2519] _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 4 0.0000 0.0000 0.2980 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 P P2 2 0.0000 0.0000 0.0000 1 Rh Rh3 8 0.2426 0.2426 0.5000 1 ]
agm005091194
Cl6CrScTl
data_[Sc2Tl2Cr2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.7996] _cell_length_b [11.0315] _cell_length_c [7.1455] _cell_angle_alpha [90.0000] _cell_angle_beta [93.0306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [ScTlCrCl6] _chemical_formula_sum '[Sc2 Tl2 Cr2 Cl12]' _cell_volume [535.2332] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.3248 0.0000 1 Tl Tl1 2 0.0000 0.9948 0.5000 1 Cr Cr2 2 0.0000 0.6642 0.0000 1 Cl Cl3 4 0.1204 0.5048 0.2012 1 Cl Cl4 4 0.1697 0.1889 0.2233 1 Cl Cl5 4 0.1856 0.8144 0.1800 1 ]
agm002640223
BHg2Se
data_[Hg8B4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9626] _cell_length_b [6.9626] _cell_length_c [6.9626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hg2BSe] _chemical_formula_sum '[Hg8 B4 Se4]' _cell_volume [337.5329] _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 8 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
agm003024279
Ag2Bi2Ti
data_[Ti2Ag4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5997] _cell_length_b [7.5997] _cell_length_c [4.0784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti(AgBi)2] _chemical_formula_sum '[Ti2 Ag4 Bi4]' _cell_volume [235.5490] _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 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.1280 0.3720 0.0000 1 Bi Bi2 4 0.1785 0.6785 0.5000 1 ]
agm005029755
AcBN3Sm
data_[Ac2Sm2B2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.7553] _cell_length_b [5.7553] _cell_length_c [6.2586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AcSmBN3] _chemical_formula_sum '[Ac2 Sm2 B2 N6]' _cell_volume [179.5336] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.3333 0.6667 0.7500 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 B B2 2 0.3333 0.6667 0.2500 1 N N3 6 0.1856 0.3712 0.2500 1 ]
agm005791627
AlHfPd5
data_[Hf1Al1Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0426] _cell_length_b [4.0426] _cell_length_c [6.9902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfAlPd5] _chemical_formula_sum '[Hf1 Al1 Pd5]' _cell_volume [114.2410] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.2169 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
agm005888333
Te3Tl2Zn
data_[Tl8Zn4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2555] _cell_length_b [4.5383] _cell_length_c [19.3972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tl2ZnTe3] _chemical_formula_sum '[Tl8 Zn4 Te12]' _cell_volume [814.7593] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0864 0.2500 0.1029 1 Tl Tl1 4 0.1396 0.2500 0.2969 1 Zn Zn2 4 0.0563 0.7500 0.4431 1 Te Te3 4 0.0885 0.2500 0.7992 1 Te Te4 4 0.1486 0.2500 0.6545 1 Te Te5 4 0.2016 0.2500 0.4776 1 ]
agm001430437
Ca2CdNTc
data_[Ca2Cd1Tc1N1] 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 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9067] _cell_length_b [5.9067] _cell_length_c [3.8816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2CdTcN] _chemical_formula_sum '[Ca2 Cd1 Tc1 N1]' _cell_volume [135.4243] _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 Cd Cd1 1 0.0000 0.0000 0.0000 1 Tc Tc2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm003023870
Tc2TeTi2
data_[Ti4Tc4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3281] _cell_length_b [7.3281] _cell_length_c [3.2070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2Tc2Te] _chemical_formula_sum '[Ti4 Tc4 Te2]' _cell_volume [172.2174] _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 0.1465 0.6465 0.5000 1 Tc Tc1 4 0.1437 0.3563 0.0000 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
agm1000009230
Fe2S3
data_[Fe8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [5.2706] _cell_length_b [31.0187] _cell_length_c [17.9087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [Fe2S3] _chemical_formula_sum '[Fe8 S12]' _cell_volume [2927.8376] _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 8 0.0015 0.0423 0.0009 1 S S1 4 0.2500 0.0065 0.0735 1 S S2 4 0.2500 0.0473 0.9113 1 S S3 4 0.2500 0.4065 0.5133 1 ]
agm001444218
CdGeOsPt2
data_[Cd1Ge1Os1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9491] _cell_length_b [4.9491] _cell_length_c [4.6522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdGeOsPt2] _chemical_formula_sum '[Cd1 Ge1 Os1 Pt2]' _cell_volume [113.9492] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
agm002469875
FReSr3
data_[Sr3Re1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1060] _cell_length_b [5.1060] _cell_length_c [5.1060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3ReF] _chemical_formula_sum '[Sr3 Re1 F1]' _cell_volume [133.1232] _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 3 0.0000 0.0000 0.5000 1 Re Re1 1 0.5000 0.5000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
agm2000066509
MnSrTe3
data_[Sr2Mn2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.3864] _cell_length_b [4.5166] _cell_length_c [19.0232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SrMnTe3] _chemical_formula_sum '[Sr2 Mn2 Te6]' _cell_volume [1064.2296] _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 0.2867 0.5000 0.4682 1 Mn Mn1 2 0.4964 0.0000 0.5125 1 Te Te2 2 0.0943 0.0000 0.5357 1 Te Te3 2 0.3421 0.0000 0.5976 1 Te Te4 2 0.4331 0.0000 0.3861 1 ]
agm003601783
GeSbTe
data_[Ge4Sb4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5611] _cell_length_b [5.2878] _cell_length_c [6.3371] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4420] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [GeSbTe] _chemical_formula_sum '[Ge4 Sb4 Te4]' _cell_volume [383.2071] _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 [ Ge Ge0 4 0.1866 0.0000 0.4177 1 Sb Sb1 4 0.1420 0.5000 0.2224 1 Te Te2 4 0.1133 0.0000 0.8074 1 ]
agm006040089
Pb4Pd15Pr
data_[Pr1Pd15Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1390] _cell_length_b [4.1390] _cell_length_c [20.6077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrPd15Pb4] _chemical_formula_sum '[Pr1 Pd15 Pb4]' _cell_volume [353.0419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.5000 0.1048 1 Pd Pd2 4 0.0000 0.5000 0.3019 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.2035 1 Pd Pd5 2 0.5000 0.5000 0.4009 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 Pb Pb7 2 0.0000 0.0000 0.2035 1 Pb Pb8 2 0.0000 0.0000 0.4012 1 ]
oqmd-6269241
As2Gd4Li
data_[Li1Gd4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-42m] _cell_length_a [5.5894] _cell_length_b [5.5894] _cell_length_c [6.6979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [111] _chemical_formula_structural [Li(Gd2As)2] _chemical_formula_sum '[Li1 Gd4 As2]' _cell_volume [209.2508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.2699 0.2699 0.3076 1 As As2 2 0.0000 0.5000 0.0000 1 ]
oqmd-2467205
BNiPtTc
data_[Tc4Ni4B4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7257] _cell_length_b [5.7257] _cell_length_c [5.7257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcNiBPt] _chemical_formula_sum '[Tc4 Ni4 B4 Pt4]' _cell_volume [187.7093] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 B B2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]