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agm002853319
Mg2ScW
data_[Mg8Sc4W4] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0092] _cell_length_b [4.0092] _cell_length_c [21.0055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2ScW] _chemical_formula_sum '[Mg8 Sc4 W4]' _cell_volume [337.6319] _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 8 0.2317 0.2500 0.1250 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
agm001485764
ClCo2PTl
data_[Tl1Co2P1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1823] _cell_length_b [4.1823] _cell_length_c [6.9640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCo2PCl] _chemical_formula_sum '[Tl1 Co2 P1 Cl1]' _cell_volume [121.8118] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
agm005044017
DyFeOsSi3
data_[Dy4Fe4Si12Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.4402] _cell_length_b [10.6997] _cell_length_c [5.3661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyFeSi3Os] _chemical_formula_sum '[Dy4 Fe4 Si12 Os4]' _cell_volume [427.1827] _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 [ Dy Dy0 4 0.0000 0.2433 0.7500 1 Fe Fe1 4 0.0000 0.0434 0.2500 1 Si Si2 8 0.2394 0.0000 0.0000 1 Si Si3 4 0.0000 0.2369 0.2500 1 Os Os4 4 0.0000 0.4444 0.2500 1 ]
agm005651493
Bi2PbPr
data_[Pr4Bi8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.1042] _cell_length_b [8.6404] _cell_length_c [8.1727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [PrBi2Pb] _chemical_formula_sum '[Pr4 Bi8 Pb4]' _cell_volume [501.6625] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.2500 0.4620 1 Bi Bi1 8 0.2500 0.0274 0.7500 1 Pb Pb2 4 0.0000 0.2500 0.0227 1 ]
agm003556039
SiSr3Te4
data_[Sr6Si2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [13.1381] _cell_length_b [6.6585] _cell_length_c [6.6596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Sr3SiTe4] _chemical_formula_sum '[Sr6 Si2 Te8]' _cell_volume [582.5839] _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 0.2499 0.2475 0.9361 1 Sr Sr1 2 0.0000 0.2438 0.4372 1 Si Si2 2 0.0000 0.7856 0.9773 1 Te Te3 4 0.2387 0.7482 0.9373 1 Te Te4 2 0.0000 0.1912 0.9410 1 Te Te5 2 0.0000 0.7478 0.3825 1 ]
agm001719342
FMnN2Tl
data_[Mn1Tl1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7570] _cell_length_b [3.7570] _cell_length_c [4.3085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnTlN2F] _chemical_formula_sum '[Mn1 Tl1 N2 F1]' _cell_volume [60.8166] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
agm004118968
HgRe2Ta
data_[Ta2Re4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0649] _cell_length_b [4.0649] _cell_length_c [8.1354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TaRe2Hg] _chemical_formula_sum '[Ta2 Re4 Hg2]' _cell_volume [134.4251] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 ]
agm2000092315
Cl3PPb3
data_[P2Pb6Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.5876] _cell_length_b [13.1483] _cell_length_c [17.7841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [P(PbCl)3] _chemical_formula_sum '[P2 Pb6 Cl6]' _cell_volume [1774.2231] _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 [ P P0 2 0.3176 0.5000 0.5514 1 Pb Pb1 4 0.3683 0.3518 0.4523 1 Pb Pb2 2 0.1735 0.0000 0.5583 1 Cl Cl3 4 0.1367 0.2263 0.5421 1 Cl Cl4 2 0.1669 0.0000 0.4017 1 ]
agm004950885
Li2O6ScW
data_[Li4Sc2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3022] _cell_length_b [5.3922] _cell_length_c [9.3330] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5464] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li2ScWO6] _chemical_formula_sum '[Li4 Sc2 W2 O12]' _cell_volume [219.7837] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2747 0.5214 0.7556 1 Sc Sc1 2 0.5000 0.0000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 O O3 4 0.0912 0.6812 0.4380 1 O O4 4 0.2669 0.1607 0.4480 1 O O5 4 0.3442 0.5541 0.2393 1 ]
agm001441894
AlIIr2P
data_[Al1P1Ir2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5691] _cell_length_b [4.5691] _cell_length_c [5.2203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlPIr2I] _chemical_formula_sum '[Al1 P1 Ir2 I1]' _cell_volume [108.9834] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 P P1 1 0.5000 0.5000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
agm003993379
Cd2IrK
data_[K2Cd4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4229] _cell_length_b [4.4229] _cell_length_c [8.9556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KCd2Ir] _chemical_formula_sum '[K2 Cd4 Ir2]' _cell_volume [175.1853] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.0000 0.5000 0.7500 1 Ir Ir3 2 0.0000 0.0000 0.5000 1 ]
agm005949895
Ba2BiSn2
data_[Ba4Sn4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7900] _cell_length_b [16.1494] _cell_length_c [4.8760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba2Sn2Bi] _chemical_formula_sum '[Ba4 Sn4 Bi2]' _cell_volume [377.1838] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3792 0.5000 1 Sn Sn1 4 0.0000 0.1976 0.0000 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 ]
agm003914327
ClPbTl2
data_[Tl4Pb2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.9220] _cell_length_b [5.8724] _cell_length_c [10.4044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Tl2PbCl] _chemical_formula_sum '[Tl4 Pb2 Cl2]' _cell_volume [239.6280] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0015 1 Tl Tl1 2 0.0000 0.5000 0.7223 1 Pb Pb2 2 0.0000 0.5000 0.2740 1 Cl Cl3 2 0.0000 0.0000 0.5022 1 ]
agm006135824
Ce5HoZn6
data_[Ce10Ho2Zn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4862] _cell_length_b [13.6336] _cell_length_c [8.6864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce5HoZn6] _chemical_formula_sum '[Ce10 Ho2 Zn12]' _cell_volume [531.2879] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3136 0.0000 1 Ce Ce1 4 0.0000 0.3317 0.5000 1 Ce Ce2 2 0.0000 0.0000 0.5000 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 Zn Zn4 8 0.0000 0.1569 0.2498 1 Zn Zn5 4 0.0000 0.5000 0.2407 1 ]
agm005270293
BaCo4O7
data_[Ba2Co8O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [6.4426] _cell_length_b [6.4426] _cell_length_c [10.4684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [BaCo4O7] _chemical_formula_sum '[Ba2 Co8 O14]' _cell_volume [376.2947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.0364 1 Co Co1 6 0.1715 0.3429 0.6965 1 Co Co2 2 0.0000 0.0000 0.4487 1 O O3 6 0.0071 0.5035 0.7248 1 O O4 6 0.1481 0.2962 0.5138 1 O O5 2 0.0000 0.0000 0.2638 1 ]
agm004296257
PtRu2Y
data_[Y1Ru2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9634] _cell_length_b [4.4884] _cell_length_c [5.3004] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8972] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [YRu2Pt] _chemical_formula_sum '[Y1 Ru2 Pt1]' _cell_volume [69.2290] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5335 0.0000 0.5377 1 Ru Ru1 1 0.1104 0.0000 0.0509 1 Ru Ru2 1 0.7627 0.5000 0.1764 1 Pt Pt3 1 0.0934 0.5000 0.7350 1 ]
agm006059177
PbSe5Tb5
data_[Tb10Pb2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1310] _cell_length_b [5.9026] _cell_length_c [8.3464] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2456] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb5PbSe5] _chemical_formula_sum '[Tb10 Pb2 Se10]' _cell_volume [614.3877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1661 0.0000 0.8213 1 Tb Tb1 4 0.1686 0.0000 0.3431 1 Tb Tb2 2 0.0000 0.5000 0.0000 1 Pb Pb3 2 0.0000 0.0000 0.0000 1 Se Se4 4 0.1651 0.5000 0.3352 1 Se Se5 4 0.1709 0.5000 0.8384 1 Se Se6 2 0.0000 0.0000 0.5000 1 ]
agm003622941
CaPr2Tl
data_[Ca4Pr8Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6745] _cell_length_b [12.0365] _cell_length_c [10.0166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaPr2Tl] _chemical_formula_sum '[Ca4 Pr8 Tl4]' _cell_volume [563.5745] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0578 0.7500 1 Pr Pr1 8 0.0000 0.3569 0.5449 1 Tl Tl2 4 0.0000 0.2412 0.2500 1 ]
agm004443291
GePt
data_[Ge4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.5198] _cell_length_b [7.5198] _cell_length_c [3.1601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [GePt] _chemical_formula_sum '[Ge4 Pt4]' _cell_volume [178.6933] _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 0.1924 0.1924 0.5000 1 Pt Pt1 4 0.1348 0.8652 0.5000 1 ]
agm001342804
CuLiMgSc
data_[Li4Mg4Sc4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5416] _cell_length_b [6.5416] _cell_length_c [6.5416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiMgScCu] _chemical_formula_sum '[Li4 Mg4 Sc4 Cu4]' _cell_volume [279.9372] _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 Mg Mg1 4 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.0000 0.5000 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
agm006037058
Hg3Mg6Tl
data_[Mg12Tl2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.7383] _cell_length_b [4.9596] _cell_length_c [10.7109] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7413] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Mg6TlHg3] _chemical_formula_sum '[Mg12 Tl2 Hg6]' _cell_volume [444.5184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0901 0.7500 0.8990 1 Mg Mg1 2 0.1448 0.7500 0.1978 1 Mg Mg2 2 0.1772 0.2500 0.7208 1 Mg Mg3 2 0.2678 0.7500 0.5105 1 Mg Mg4 2 0.3592 0.2500 0.3200 1 Mg Mg5 2 0.4499 0.7500 0.0850 1 Tl Tl6 2 0.0500 0.2500 0.3949 1 Hg Hg7 2 0.2145 0.2500 0.0335 1 Hg Hg8 2 0.3730 0.7500 0.8020 1 Hg Hg9 2 0.4668 0.2500 0.6215 1 ]
agm001107305
CeNTb3
data_[Tb3Ce1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9807] _cell_length_b [4.9807] _cell_length_c [4.9807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Tb3CeN] _chemical_formula_sum '[Tb3 Ce1 N1]' _cell_volume [123.5561] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.5000 1 Ce Ce1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
agm002806768
CPPd2
data_[P4Pd8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.7217] _cell_length_b [4.7217] _cell_length_c [11.3214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [PPd2C] _chemical_formula_sum '[P4 Pd8 C4]' _cell_volume [252.4076] _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 [ P P0 4 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.1817 0.2500 0.6250 1 C C2 4 0.0000 0.0000 0.5000 1 ]
agm005801188
Ca4LiPt
data_[Li4Ca16Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2383] _cell_length_b [13.4337] _cell_length_c [6.5877] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4491] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiCa4Pt] _chemical_formula_sum '[Li4 Ca16 Pt4]' _cell_volume [770.9068] _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 0.3760 0.2500 1 Ca Ca1 8 0.1034 0.1688 0.5521 1 Ca Ca2 8 0.2260 0.4215 0.8771 1 Pt Pt3 4 0.0000 0.0002 0.7500 1 ]
agm2000006521
O2Si
data_[Si2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6075] _cell_length_b [17.2869] _cell_length_c [7.9360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SiO2] _chemical_formula_sum '[Si2 O4]' _cell_volume [357.7234] _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 [ Si Si0 1 0.0000 0.0000 0.8854 1 Si Si1 1 0.5000 0.0000 0.3704 1 O O2 2 0.5000 0.0661 0.8947 1 O O3 1 0.0000 0.0000 0.2464 1 O O4 1 0.5000 0.0000 0.5617 1 ]
oqmd-2362218
Nb2ZnZr
data_[Zr4Nb8Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6535] _cell_length_b [6.6535] _cell_length_c [6.6535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrNb2Zn] _chemical_formula_sum '[Zr4 Nb8 Zn4]' _cell_volume [294.5386] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.2500 0.2500 0.2500 1 Zn Zn3 4 0.0000 0.0000 0.5000 1 ]
agm005611539
Ir2Sm3Zn4
data_[Sm6Zn8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0751] _cell_length_b [4.2970] _cell_length_c [8.5860] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7630] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3(Zn2Ir)2] _chemical_formula_sum '[Sm6 Zn8 Ir4]' _cell_volume [373.9678] _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 4 0.1862 0.5000 0.6429 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.0283 0.0000 0.3683 1 Zn Zn3 4 0.2168 0.5000 0.0513 1 Ir Ir4 4 0.1037 0.5000 0.2653 1 ]
agm003412855
Ac2AgAl3
data_[Ac2Al3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2019] _cell_length_b [4.7251] _cell_length_c [8.2225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ac2Al3Ag] _chemical_formula_sum '[Ac2 Al3 Ag1]' _cell_volume [163.2557] _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 1 0.0000 0.0000 0.5001 1 Ac Ac1 1 0.0000 0.5000 0.9999 1 Al Al2 1 0.5000 0.0000 0.1645 1 Al Al3 1 0.5000 0.0000 0.8350 1 Al Al4 1 0.5000 0.5000 0.6676 1 Ag Ag5 1 0.5000 0.5000 0.3330 1 ]
agm001500473
FIrSi2Y
data_[Y1Si2Ir1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5675] _cell_length_b [4.5675] _cell_length_c [4.6327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YSi2IrF] _chemical_formula_sum '[Y1 Si2 Ir1 F1]' _cell_volume [96.6453] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
agm004883869
Cl8InLi2Sr
data_[Sr1Li2In1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.6722] _cell_length_b [6.6722] _cell_length_c [8.1718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [SrLi2InCl8] _chemical_formula_sum '[Sr1 Li2 In1 Cl8]' _cell_volume [315.0547] _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 Li Li1 2 0.3333 0.6667 0.7152 1 In In2 1 0.0000 0.0000 0.5000 1 Cl Cl3 6 0.0050 0.7061 0.3053 1 Cl Cl4 2 0.3333 0.6667 0.0013 1 ]
agm003522239
As2Pd8Zn
data_[Zn2As4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4009] _cell_length_b [11.0637] _cell_length_c [4.4937] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2925] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn(AsPd4)2] _chemical_formula_sum '[Zn2 As4 Pd16]' _cell_volume [351.3149] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.3208 0.0000 1 Pd Pd2 8 0.1962 0.1242 0.0957 1 Pd Pd3 4 0.0000 0.2338 0.5000 1 Pd Pd4 4 0.1279 0.5000 0.3271 1 ]
agm003781455
As2MnTa
data_[Ta2Mn2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3111] _cell_length_b [3.0669] _cell_length_c [5.6844] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8510] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TaMnAs2] _chemical_formula_sum '[Ta2 Mn2 As4]' _cell_volume [124.7437] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.0000 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 As As2 4 0.2431 0.5000 0.7103 1 ]
agm002678388
BaCsGe2
data_[Cs4Ba4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3331] _cell_length_b [8.3331] _cell_length_c [8.3331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsBaGe2] _chemical_formula_sum '[Cs4 Ba4 Ge8]' _cell_volume [578.6638] _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 0.0000 0.0000 1 Ba Ba1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
agm004433684
BrCrTa2
data_[Ta6Cr3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1600] _cell_length_b [3.1600] _cell_length_c [24.6153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ta2CrBr] _chemical_formula_sum '[Ta6 Cr3 Br3]' _cell_volume [212.8718] _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 [ Ta Ta0 6 0.0000 0.0000 0.2391 1 Cr Cr1 3 -0.0000 -0.0000 0.5000 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]
agm002740093
AuRbSi2
data_[Rb4Si8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0153] _cell_length_b [7.0153] _cell_length_c [7.0153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbSi2Au] _chemical_formula_sum '[Rb4 Si8 Au4]' _cell_volume [345.2562] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Si Si1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
agm003866270
Cr2MoTa
data_[Ta3Cr6Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8848] _cell_length_b [2.8848] _cell_length_c [24.6188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TaCr2Mo] _chemical_formula_sum '[Ta3 Cr6 Mo3]' _cell_volume [177.4307] _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 [ Ta Ta0 3 0.0000 0.0000 0.7452 1 Cr Cr1 3 0.0000 0.0000 0.2554 1 Cr Cr2 3 0.0000 0.0000 0.9916 1 Mo Mo3 3 0.0000 0.0000 0.5078 1 ]
agm004033465
OsSi2Sr
data_[Sr2Si4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7878] _cell_length_b [7.8740] _cell_length_c [3.2071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrSi2Os] _chemical_formula_sum '[Sr2 Si4 Os2]' _cell_volume [146.1564] _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 0.5000 0.5000 1 Si Si1 4 0.2500 0.2500 0.0000 1 Os Os2 2 0.0000 0.0000 0.5000 1 ]
agm003966415
KMn2Sb
data_[K2Mn4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5284] _cell_length_b [4.5284] _cell_length_c [9.0823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KMn2Sb] _chemical_formula_sum '[K2 Mn4 Sb2]' _cell_volume [186.2486] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.2500 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Mn Mn2 2 0.0000 0.5000 0.7500 1 Sb Sb3 2 0.0000 0.0000 0.5000 1 ]
agm002821003
CrMnTl2
data_[Mn4Tl8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4382] _cell_length_b [7.4382] _cell_length_c [6.0547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnTl2Cr] _chemical_formula_sum '[Mn4 Tl8 Cr4]' _cell_volume [334.9895] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.2350 0.2500 0.1250 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
oqmd-3777646
AuRhTb
data_[Tb4Rh4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4371] _cell_length_b [6.4371] _cell_length_c [6.4371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbRhAu] _chemical_formula_sum '[Tb4 Rh4 Au4]' _cell_volume [266.7288] _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 4 0.0000 0.0000 0.5000 1 Rh Rh1 4 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
agm004444666
FTa
data_[Ta6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.0924] _cell_length_b [8.0924] _cell_length_c [2.9989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [TaF] _chemical_formula_sum '[Ta6 F6]' _cell_volume [170.0789] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 6 0.1278 0.4568 0.2500 1 F F1 6 0.1286 0.8551 0.7500 1 ]
agm004390499
CrOs2Zr
data_[Zr2Cr2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8867] _cell_length_b [3.8867] _cell_length_c [8.4049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZrCrOs2] _chemical_formula_sum '[Zr2 Cr2 Os4]' _cell_volume [126.9676] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.2500 1 Os Os2 2 0.0000 0.0000 0.0000 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]
oqmd-2020335
CNb
data_[Nb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.5009] _cell_length_b [4.5009] _cell_length_c [4.5009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbC] _chemical_formula_sum '[Nb4 C4]' _cell_volume [91.1822] _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 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.5000 1 ]
agm002941728
PtRh2W2
data_[Pt2Rh4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9006] _cell_length_b [3.9006] _cell_length_c [11.3208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pt(RhW)2] _chemical_formula_sum '[Pt2 Rh4 W4]' _cell_volume [172.2406] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 4 0.0000 0.0000 0.3944 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.5000 0.2500 1 ]
agm003994222
ClMoW2
data_[Mo1W2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0806] _cell_length_b [3.0983] _cell_length_c [7.4923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MoW2Cl] _chemical_formula_sum '[Mo1 W2 Cl1]' _cell_volume [71.5113] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.5000 0.0000 0.7935 1 W W1 1 0.0000 0.5000 0.0002 1 W W2 1 0.5000 0.0000 0.2124 1 Cl Cl3 1 0.0000 0.0000 0.4939 1 ]
agm2000041851
BI3
data_[B2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [12.2316] _cell_length_b [12.2316] _cell_length_c [15.0001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [BI3] _chemical_formula_sum '[B2 I6]' _cell_volume [1943.5436] _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 [ B B0 2 0.3333 0.6667 0.5000 1 I I1 6 0.2329 0.4658 0.5000 1 ]
oqmd-9661833
Cs2ErF6Na
data_[Cs8Na4Er4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7991] _cell_length_b [8.7991] _cell_length_c [8.7991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2NaErF6] _chemical_formula_sum '[Cs8 Na4 Er4 F24]' _cell_volume [681.2743] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Na Na1 4 0.0000 0.0000 0.0000 1 Er Er2 4 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.0000 0.2564 1 ]
agm002810350
Ca2IPb
data_[Ca8Pb4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4578] _cell_length_b [8.4578] _cell_length_c [8.1861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ca2PbI] _chemical_formula_sum '[Ca8 Pb4 I4]' _cell_volume [585.5809] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2484 0.2500 0.1250 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.5000 1 ]
oqmd-6363759
B2CeIr2N2Sm
data_[Ce1Sm1B2Ir2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8210] _cell_length_b [3.8210] _cell_length_c [7.6027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CeSmB2(IrN)2] _chemical_formula_sum '[Ce1 Sm1 B2 Ir2 N2]' _cell_volume [111.0030] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.8327 1 Sm Sm1 1 0.5000 0.5000 0.1669 1 B B2 1 0.0000 0.0000 0.3507 1 B B3 1 0.5000 0.5000 0.6505 1 Ir Ir4 2 0.0000 0.5000 0.4980 1 N N5 1 0.0000 0.0000 0.1548 1 N N6 1 0.5000 0.5000 0.8484 1 ]
agm005609056
B6CeHo2
data_[Ce1Ho2B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.6526] _cell_length_b [5.6526] _cell_length_c [3.9369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ce(HoB3)2] _chemical_formula_sum '[Ce1 Ho2 B6]' _cell_volume [108.9374] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ho Ho1 2 0.3333 0.6667 0.0000 1 B B2 6 0.0000 0.3344 0.5000 1 ]
oqmd-7838112
BiClSe2Sr
data_[Sr4Bi4Se8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.8177] _cell_length_b [13.8143] _cell_length_c [7.0134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrBiSe2Cl] _chemical_formula_sum '[Sr4 Bi4 Se8 Cl4]' _cell_volume [660.5353] _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 0.1485 0.2500 1 Bi Bi1 4 0.0000 0.4149 0.2500 1 Se Se2 8 0.2350 0.0000 0.0000 1 Cl Cl3 4 0.0000 0.2504 0.7500 1 ]
oqmd-4116198
Mn
data_[Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.4720] _cell_length_b [2.4720] _cell_length_c [7.9587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mn] _chemical_formula_sum '[Mn4]' _cell_volume [42.1166] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.2500 1 ]
agm004386381
ScSiTc2
data_[Sc2Si2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8218] _cell_length_b [3.8218] _cell_length_c [8.4586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ScSiTc2] _chemical_formula_sum '[Sc2 Si2 Tc4]' _cell_volume [123.5501] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.5000 0.2500 1 Si Si2 2 0.0000 0.0000 0.0000 1 ]
oqmd-8870121
CdKMnSe3
data_[K2Mn2Cd2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0566] _cell_length_b [3.8702] _cell_length_c [10.6856] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KMnCdSe3] _chemical_formula_sum '[K2 Mn2 Cd2 Se6]' _cell_volume [315.8269] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2631 0.2500 0.2773 1 Mn Mn1 2 0.3257 0.7500 0.8948 1 Cd Cd2 2 0.1038 0.2500 0.6264 1 Se Se3 2 0.1136 0.2500 0.8803 1 Se Se4 2 0.2466 0.7500 0.5241 1 Se Se5 2 0.4898 0.7500 0.1432 1 ]
agm003488616
Cd2CoTb6
data_[Tb12Cd4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1260] _cell_length_b [7.1497] _cell_length_c [7.2324] _cell_angle_alpha [90.0000] _cell_angle_beta [125.7382] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6Cd2Co] _chemical_formula_sum '[Tb12 Cd4 Co2]' _cell_volume [508.9537] _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 8 0.0392 0.2483 0.7893 1 Tb Tb1 4 0.2466 0.0000 0.3189 1 Cd Cd2 4 0.2438 0.5000 0.2440 1 Co Co3 2 0.0000 0.5000 0.5000 1 ]
mp-1522185
CaCrHfO6Pr
data_[Ca4Pr4Hf4Cr4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9920] _cell_length_b [7.9920] _cell_length_c [7.9920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPrHfCrO6] _chemical_formula_sum '[Ca4 Pr4 Hf4 Cr4 O24]' _cell_volume [510.4652] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Pr Pr1 4 0.2500 0.2500 0.2500 1 Hf Hf2 4 0.0000 0.0000 0.5000 1 Cr Cr3 4 0.0000 0.0000 0.0000 1 O O4 24 0.0000 0.0000 0.2456 1 ]
agm001255826
Pu3S12Tl5
data_[Pu24Tl40S96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.0286] _cell_length_b [16.0286] _cell_length_c [16.0286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Pu3Tl5S12] _chemical_formula_sum '[Pu24 Tl40 S96]' _cell_volume [4118.0377] _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 [ Pu Pu0 24 0.0000 0.2500 0.1250 1 Tl Tl1 24 0.0000 0.2500 0.3750 1 Tl Tl2 16 0.0000 0.0000 0.0000 1 S S3 96 0.0171 0.0700 0.6561 1 ]
agm003692617
Fe6Pd12Rh
data_[Fe18Pd36Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.4618] _cell_length_b [11.4618] _cell_length_c [7.6799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Fe6Pd12Rh] _chemical_formula_sum '[Fe18 Pd36 Rh3]' _cell_volume [873.7590] _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 18 0.0343 0.1679 0.7512 1 Pd Pd1 18 0.0085 0.2396 0.0595 1 Pd Pd2 18 0.0717 0.2451 0.4387 1 Rh Rh3 3 0.0000 0.0000 0.0000 1 ]
agm001301244
InLiPtSb
data_[Li4In4Sb4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7653] _cell_length_b [6.7653] _cell_length_c [6.7653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiInSbPt] _chemical_formula_sum '[Li4 In4 Sb4 Pt4]' _cell_volume [309.6405] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 In In1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm005961816
HgIn2Ti5
data_[Ti10In4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1411] _cell_length_b [4.1411] _cell_length_c [17.2511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti5In2Hg] _chemical_formula_sum '[Ti10 In4 Hg2]' _cell_volume [295.8281] _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 8 0.0000 0.5000 0.1206 1 Ti Ti1 2 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.0000 0.2502 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
agm005972489
AsGa2Pd5
data_[Ga4As2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.7497] _cell_length_b [10.6677] _cell_length_c [4.0516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ga2AsPd5] _chemical_formula_sum '[Ga4 As2 Pd10]' _cell_volume [248.5085] _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 [ Ga Ga0 4 0.1077 0.8442 0.5000 1 As As1 2 0.0000 0.5000 0.0000 1 Pd Pd2 4 0.1306 0.2737 0.0000 1 Pd Pd3 4 0.1768 0.6008 0.5000 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 ]
agm005677613
Al4Hf2Ti5
data_[Hf2Ti5Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1583] _cell_length_b [2.8443] _cell_length_c [9.5108] _cell_angle_alpha [90.0000] _cell_angle_beta [94.6880] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Hf2Ti5Al4] _chemical_formula_sum '[Hf2 Ti5 Al4]' _cell_volume [192.9915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0654 0.0000 0.6454 1 Ti Ti1 2 0.2127 0.0000 0.1733 1 Ti Ti2 2 0.4356 0.0000 0.7089 1 Ti Ti3 1 0.5000 0.0000 0.0000 1 Al Al4 2 0.1630 0.5000 0.9063 1 Al Al5 2 0.2980 0.5000 0.4438 1 ]
agm001493345
Al2AsPdS
data_[Al2As1Pd1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5388] _cell_length_b [4.5388] _cell_length_c [4.8248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2AsPdS] _chemical_formula_sum '[Al2 As1 Pd1 S1]' _cell_volume [99.3941] _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 2 0.0000 0.5000 0.0000 1 As As1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
agm004540902
Br2N2Nd2Y
data_[Nd4Y2Br4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4911] _cell_length_b [4.4911] _cell_length_c [16.6813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd2Y(BrN)2] _chemical_formula_sum '[Nd4 Y2 Br4 N4]' _cell_volume [336.4680] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.4110 1 Y Y1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.1767 1 N N3 4 0.0000 0.5000 0.0000 1 ]
agm001122947
PdSnY2
data_[Y2Sn1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5708] _cell_length_b [3.5708] _cell_length_c [7.6333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2SnPd] _chemical_formula_sum '[Y2 Sn1 Pd1]' _cell_volume [97.3304] _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 0.0000 0.2248 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 ]
agm001285222
GePmRhY
data_[Pm4Y4Ge4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1082] _cell_length_b [7.1082] _cell_length_c [7.1082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmYGeRh] _chemical_formula_sum '[Pm4 Y4 Ge4 Rh4]' _cell_volume [359.1502] _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 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
agm004855559
DyPm4ScY2
data_[Pm4Dy1Y2Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0809] _cell_length_b [5.0809] _cell_length_c [9.9442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm4DyY2Sc] _chemical_formula_sum '[Pm4 Dy1 Y2 Sc1]' _cell_volume [256.7121] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.5000 0.2550 1 Y Y1 1 0.0000 0.0000 0.0000 1 Dy Dy2 1 0.5000 0.5000 0.0000 1 Y Y3 1 0.5000 0.5000 0.5000 1 Sc Sc4 1 0.0000 0.0000 0.5000 1 ]
agm003367230
Cu2Hg5Pm4
data_[Pm4Cu2Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6616] _cell_length_b [3.8236] _cell_length_c [9.4887] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9219] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pm4Cu2Hg5] _chemical_formula_sum '[Pm4 Cu2 Hg5]' _cell_volume [277.8162] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.1867 0.5000 0.8546 1 Pm Pm1 2 0.2357 0.5000 0.4244 1 Cu Cu2 2 0.0628 0.0000 0.6242 1 Hg Hg3 2 0.1572 0.0000 0.1421 1 Hg Hg4 2 0.4332 0.0000 0.6656 1 Hg Hg5 1 0.5000 0.0000 0.0000 1 ]
agm004908672
Br8K2PaTl
data_[K2Pa1Tl1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0046] _cell_length_b [9.9848] _cell_length_c [7.7845] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2389] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2PaTlBr8] _chemical_formula_sum '[K2 Pa1 Tl1 Br8]' _cell_volume [544.3133] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.5000 0.2684 0.5000 1 Pa Pa1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.0000 0.5000 0.0000 1 Br Br3 4 0.2215 0.1940 0.8617 1 Br Br4 2 0.2285 0.0000 0.2908 1 Br Br5 2 0.2902 0.5000 0.3041 1 ]
agm001779630
AsClISb2
data_[Sb2As1I1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5024] _cell_length_b [5.5024] _cell_length_c [5.5769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sb2AsICl] _chemical_formula_sum '[Sb2 As1 I1 Cl1]' _cell_volume [168.8473] _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 [ Sb Sb0 2 0.0000 0.5000 0.0000 1 As As1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
agm002748172
CoIn2V
data_[V4In8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4425] _cell_length_b [6.4425] _cell_length_c [6.4425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VIn2Co] _chemical_formula_sum '[V4 In8 Co4]' _cell_volume [267.3964] _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 [ V V0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]
agm005612113
Ac2Ag6Ce
data_[Ac2Ce1Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.4371] _cell_length_b [8.4371] _cell_length_c [3.8250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ac2CeAg6] _chemical_formula_sum '[Ac2 Ce1 Ag6]' _cell_volume [235.8021] _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 0.3333 0.6667 0.0000 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.3304 0.5000 1 ]
agm004858989
IrP2Pa4Se
data_[Pa4P2Ir1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0230] _cell_length_b [3.8897] _cell_length_c [7.0500] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5082] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pa4P2IrSe] _chemical_formula_sum '[Pa4 P2 Ir1 Se1]' _cell_volume [182.6277] _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 [ Pa Pa0 2 0.2613 0.5000 0.2623 1 Pa Pa1 2 0.2614 0.0000 0.7496 1 P P2 1 0.0000 0.5000 0.5000 1 P P3 1 0.5000 0.0000 0.5000 1 Ir Ir4 1 0.5000 0.5000 0.0000 1 Se Se5 1 0.0000 0.0000 0.0000 1 ]
agm002698194
Mg2ReSi
data_[Mg8Re4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3501] _cell_length_b [6.3501] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2ReSi] _chemical_formula_sum '[Mg8 Re4 Si4]' _cell_volume [256.0653] _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 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.0000 0.0000 0.5000 1 ]
agm001694464
AsF2HfN
data_[Hf1As1N1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8465] _cell_length_b [3.8465] _cell_length_c [5.2349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfAsNF2] _chemical_formula_sum '[Hf1 As1 N1 F2]' _cell_volume [77.4549] _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 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
agm001358015
LuNiPdRh
data_[Lu4Ni4Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3416] _cell_length_b [6.3416] _cell_length_c [6.3416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuNiPdRh] _chemical_formula_sum '[Lu4 Ni4 Pd4 Rh4]' _cell_volume [255.0351] _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 0.2500 0.2500 0.7500 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
agm001575639
INaSi2Te
data_[Na1Si2Te1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4787] _cell_length_b [5.4787] _cell_length_c [5.2386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSi2TeI] _chemical_formula_sum '[Na1 Si2 Te1 I1]' _cell_volume [157.2401] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
oqmd-5393205
Bi2CdHf
data_[Hf4Cd4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5170] _cell_length_b [7.5170] _cell_length_c [7.5170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfCdBi2] _chemical_formula_sum '[Hf4 Cd4 Bi8]' _cell_volume [424.7523] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.2500 0.2500 0.2500 1 ]
agm005588729
Ac6Ge2N
data_[Ac12Ge4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0318] _cell_length_b [8.3874] _cell_length_c [12.2896] _cell_angle_alpha [90.0000] _cell_angle_beta [123.5449] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ac6Ge2N] _chemical_formula_sum '[Ac12 Ge4 N2]' _cell_volume [604.1013] _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 0.1075 0.6651 0.9427 1 Ac Ac1 4 0.3054 0.2114 0.9418 1 Ac Ac2 4 0.3861 0.5354 0.7546 1 Ge Ge3 4 0.1905 0.6170 0.2552 1 N N4 2 0.5000 0.0000 0.5000 1 ]
agm001406168
CoPaPuTc
data_[Pu4Pa4Co4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7315] _cell_length_b [6.7315] _cell_length_c [6.7315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuPaCoTc] _chemical_formula_sum '[Pu4 Pa4 Co4 Tc4]' _cell_volume [305.0225] _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 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Tc Tc3 4 0.2500 0.2500 0.7500 1 ]
agm005133429
InIr5Si2Sm2
data_[Sm4In2Si4Ir10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8876] _cell_length_b [9.8876] _cell_length_c [3.5830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm2InSi2Ir5] _chemical_formula_sum '[Sm4 In2 Si4 Ir10]' _cell_volume [350.2921] _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 4 0.1768 0.3232 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.1215 0.6215 0.0000 1 Ir Ir3 8 0.0675 0.7807 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.5000 1 ]
agm001478680
GeK2MgY
data_[K2Y1Mg1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4130] _cell_length_b [6.4130] _cell_length_c [4.9045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2YMgGe] _chemical_formula_sum '[K2 Y1 Mg1 Ge1]' _cell_volume [201.7054] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Mg Mg2 1 0.0000 0.0000 0.0000 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 ]
agm003359968
I5Pm4Sn2
data_[Pm8Sn4I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8674] _cell_length_b [7.8382] _cell_length_c [29.1872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm4Sn2I5] _chemical_formula_sum '[Pm8 Sn4 I10]' _cell_volume [884.7656] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.3865 1 Pm Pm1 4 0.0000 0.3044 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.0958 1 I I3 8 0.0000 0.2669 0.1764 1 I I4 2 0.0000 0.5000 0.5000 1 ]
agm005418692
Ba4Mg
data_[Ba8Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.4848] _cell_length_b [8.4848] _cell_length_c [8.4848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ba4Mg] _chemical_formula_sum '[Ba8 Mg2]' _cell_volume [610.8424] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 ]
agm001317481
AgPuTcY
data_[Y4Pu4Tc4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0329] _cell_length_b [7.0329] _cell_length_c [7.0329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YPuTcAg] _chemical_formula_sum '[Y4 Pu4 Tc4 Ag4]' _cell_volume [347.8597] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 ]
agm1000009109
CrP2
data_[Cr4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cccm] _cell_length_a [16.9824] _cell_length_b [29.4144] _cell_length_c [4.7624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [66] _chemical_formula_structural [CrP2] _chemical_formula_sum '[Cr4 P8]' _cell_volume [2378.9660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.2500 1 P P1 8 0.0156 0.0668 0.5000 1 ]
oqmd-6035507
Al4HoInIr
data_[Ho1Al4In1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3620] _cell_length_b [4.3620] _cell_length_c [6.9994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoAl4InIr] _chemical_formula_sum '[Ho1 Al4 In1 Ir1]' _cell_volume [133.1774] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.3099 1 In In2 1 0.5000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 ]
agm005497903
BaHg
data_[Ba4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.8154] _cell_length_b [6.8154] _cell_length_c [6.8154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [BaHg] _chemical_formula_sum '[Ba4 Hg4]' _cell_volume [316.5667] _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 0.0724 0.5724 0.9276 1 Hg Hg1 4 0.0861 0.0861 0.0861 1 ]
agm002704506
Ba2BiN
data_[Ba8Bi4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1769] _cell_length_b [8.1769] _cell_length_c [8.1769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2BiN] _chemical_formula_sum '[Ba8 Bi4 N4]' _cell_volume [546.7309] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
agm006031028
CaSm8Tm6
data_[Ca3Sm24Tm18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.6595] _cell_length_b [9.6595] _cell_length_c [18.0041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ca(Sm4Tm3)2] _chemical_formula_sum '[Ca3 Sm24 Tm18]' _cell_volume [1454.8265] _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 Sm Sm1 18 0.0461 0.2814 0.9023 1 Sm Sm2 6 0.0000 0.0000 0.2410 1 Tm Tm3 18 0.0272 0.2333 0.4107 1 ]
oqmd-6234015
BCoU
data_[U4Co4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5047] _cell_length_b [3.5905] _cell_length_c [6.4905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [UCoB] _chemical_formula_sum '[U4 Co4 B4]' _cell_volume [151.5859] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0048 0.2500 0.3439 1 Co Co1 4 0.1307 0.2500 0.9359 1 B B2 4 0.1964 0.7500 0.1088 1 ]
agm001087935
CaInTb2
data_[Ca4Tb8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7871] _cell_length_b [7.7871] _cell_length_c [7.7871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaTb2In] _chemical_formula_sum '[Ca4 Tb8 In4]' _cell_volume [472.2090] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Tb Tb1 8 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.5000 1 ]
agm002732014
Ru2SZr
data_[Zr4Ru8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3049] _cell_length_b [6.3049] _cell_length_c [6.3049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrRu2S] _chemical_formula_sum '[Zr4 Ru8 S4]' _cell_volume [250.6321] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Ru Ru1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]
oqmd-6147403
AuP5Re3
data_[Re3P5Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.2365] _cell_length_b [5.2365] _cell_length_c [6.9759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Re3P5Au] _chemical_formula_sum '[Re3 P5 Au1]' _cell_volume [165.6555] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 3 0.0000 0.5000 0.5000 1 P P1 4 0.3333 0.6667 0.2159 1 P P2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
oqmd-3296239
CaFeOTe
data_[Ca4Fe4Te4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9393] _cell_length_b [3.7327] _cell_length_c [12.9876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaFeTeO] _chemical_formula_sum '[Ca4 Fe4 Te4 O4]' _cell_volume [336.4120] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0424 0.7500 0.7641 1 Fe Fe1 4 0.2265 0.2500 0.5732 1 Te Te2 4 0.1888 0.7500 0.3941 1 O O3 4 0.2249 0.2500 0.1370 1 ]
agm004524272
As4CdNi3Pm2
data_[Pm2Cd1Ni3As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2620] _cell_length_b [4.2620] _cell_length_c [10.0645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2CdNi3As4] _chemical_formula_sum '[Pm2 Cd1 Ni3 As4]' _cell_volume [182.8165] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7674 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.1092 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 As As4 2 0.0000 0.5000 0.3432 1 As As5 1 0.0000 0.0000 0.0000 1 As As6 1 0.5000 0.5000 0.0000 1 ]
agm003827983
Ca2NiW
data_[Ca6Ni3W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0386] _cell_length_b [4.0386] _cell_length_c [23.6390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca2NiW] _chemical_formula_sum '[Ca6 Ni3 W3]' _cell_volume [333.8974] _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 0.7829 1 Ca Ca1 3 0.0000 0.0000 0.9671 1 Ni Ni2 3 0.0000 0.0000 0.5419 1 W W3 3 0.0000 0.0000 0.2081 1 ]
agm2000086994
As3CoSm2
data_[Sm2Co1As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.1239] _cell_length_b [4.0716] _cell_length_c [17.9773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Sm2CoAs3] _chemical_formula_sum '[Sm2 Co1 As3]' _cell_volume [521.4496] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.1642 0.0000 0.5157 1 Sm Sm1 1 0.6456 0.0000 0.4264 1 Co Co2 1 0.5413 0.5000 0.5398 1 As As3 1 0.3527 0.5000 0.4278 1 As As4 1 0.5351 0.0000 0.5920 1 As As5 1 0.8681 0.5000 0.4982 1 ]
agm005161527
BaCs2I5Li
data_[Cs8Ba4Li4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.1166] _cell_length_b [22.1328] _cell_length_c [16.2615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Cs2BaLiI5] _chemical_formula_sum '[Cs8 Ba4 Li4 I20]' _cell_volume [1841.5499] _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 0.1101 0.6858 1 Cs Cs1 4 0.0000 0.1234 0.3404 1 Ba Ba2 4 0.0000 0.1938 0.0304 1 Li Li3 4 0.0000 0.4459 0.4207 1 I I4 4 0.0000 0.0379 0.0006 1 I I5 4 0.0000 0.2967 0.6750 1 I I6 4 0.0000 0.3177 0.3830 1 I I7 4 0.0000 0.3471 0.0146 1 I I8 4 0.0000 0.4969 0.7734 1 ]
agm004727914
Na4Np3S8Sb
data_[Na12Np9Sb3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0579] _cell_length_b [8.0579] _cell_length_c [19.9542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4Np3SbS8] _chemical_formula_sum '[Na12 Np9 Sb3 S24]' _cell_volume [1122.0436] _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 [ Na Na0 9 0.0000 0.5000 0.5000 1 Na Na1 3 -0.0000 -0.0000 0.5000 1 Np Np2 9 0.0000 0.5000 0.0000 1 Sb Sb3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0015 0.5008 0.2572 1 S S5 6 0.0000 0.0000 0.2583 1 ]