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agm002841313
CaK2Zn
data_[K8Ca4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.1604] _cell_length_b [11.1604] _cell_length_c [6.3264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [K2CaZn] _chemical_formula_sum '[K8 Ca4 Zn4]' _cell_volume [787.9812] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1553 0.7500 0.1250 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
agm004912160
Cd2Cl8MnNa
data_[Na1Mn1Cd2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1150] _cell_length_b [7.7134] _cell_length_c [6.5667] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1119] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaMn(CdCl4)2] _chemical_formula_sum '[Na1 Mn1 Cd2 Cl8]' _cell_volume [309.6764] _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 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.5000 0.2452 0.5000 1 Cl Cl3 4 0.2148 0.2110 0.1453 1 Cl Cl4 2 0.2652 0.0000 0.6594 1 Cl Cl5 2 0.2863 0.5000 0.6617 1 ]
oqmd-5006412
CeCrRe
data_[Ce4Cr4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6663] _cell_length_b [6.6663] _cell_length_c [6.6663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeCrRe] _chemical_formula_sum '[Ce4 Cr4 Re4]' _cell_volume [296.2471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.2500 0.2500 0.7500 1 Re Re2 4 0.2500 0.2500 0.2500 1 ]
oqmd-3232343
GaMnOsPt
data_[Mn4Ga4Os4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1781] _cell_length_b [6.1781] _cell_length_c [6.1781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnGaOsPt] _chemical_formula_sum '[Mn4 Ga4 Os4 Pt4]' _cell_volume [235.8068] _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 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm004059466
BaReY
data_[Ba4Y4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0911] _cell_length_b [7.0911] _cell_length_c [7.0911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaYRe] _chemical_formula_sum '[Ba4 Y4 Re4]' _cell_volume [356.5620] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.7500 1 ]
oqmd-5666223
CuO2Tm
data_[Tm3Cu3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4505] _cell_length_b [3.4505] _cell_length_c [17.0712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmCuO2] _chemical_formula_sum '[Tm3 Cu3 O6]' _cell_volume [176.0221] _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 [ Tm Tm0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1065 1 ]
agm004166591
Au2BrZr
data_[Zr1Au2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2899] _cell_length_b [3.2899] _cell_length_c [8.3839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrAu2Br] _chemical_formula_sum '[Zr1 Au2 Br1]' _cell_volume [90.7433] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.7722 1 Au Au1 1 0.0000 0.0000 0.9831 1 Au Au2 1 0.5000 0.5000 0.1834 1 Br Br3 1 0.0000 0.0000 0.5613 1 ]
agm004216962
KLaOs2
data_[K2La2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.3724] _cell_length_b [4.2541] _cell_length_c [9.0244] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KLaOs2] _chemical_formula_sum '[K2 La2 Os4]' _cell_volume [273.6871] _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 0.0386 0.5000 0.5977 1 La La1 2 0.1994 0.5000 0.1136 1 Os Os2 2 0.2980 0.0000 0.8955 1 Os Os3 2 0.4640 0.5000 0.8932 1 ]
agm004374260
As2CuRe
data_[Cu4Re4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2891] _cell_length_b [6.2891] _cell_length_c [6.2891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CuReAs2] _chemical_formula_sum '[Cu4 Re4 As8]' _cell_volume [248.7497] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.2500 0.2500 0.7500 1 As As2 4 0.0000 0.0000 0.0000 1 As As3 4 0.2500 0.2500 0.2500 1 ]
agm003620110
BiPd2Se
data_[Bi4Pd8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [8.1607] _cell_length_b [7.1412] _cell_length_c [5.7484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [BiPd2Se] _chemical_formula_sum '[Bi4 Pd8 Se4]' _cell_volume [334.9987] _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 [ Bi Bi0 4 0.1197 0.5960 0.7500 1 Pd Pd1 4 0.1562 0.2500 0.0000 1 Pd Pd2 4 0.3929 0.7500 0.0000 1 Se Se3 4 0.3774 0.0623 0.7500 1 ]
agm004771796
AcDyPm4Tm2
data_[Ac1Pm4Dy1Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9449] _cell_length_b [5.9449] _cell_length_c [7.7575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcPm4DyTm2] _chemical_formula_sum '[Ac1 Pm4 Dy1 Tm2]' _cell_volume [274.1619] _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 0.5000 0.5000 0.0000 1 Pm Pm1 4 0.0000 0.5000 0.2700 1 Dy Dy2 1 0.0000 0.0000 0.5000 1 Tm Tm3 1 0.0000 0.0000 0.0000 1 Tm Tm4 1 0.5000 0.5000 0.5000 1 ]
agm002446821
Cl3RbZn
data_[Rb1Zn1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.1115] _cell_length_b [6.1115] _cell_length_c [6.1115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbZnCl3] _chemical_formula_sum '[Rb1 Zn1 Cl3]' _cell_volume [228.2635] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]
agm005995595
Br4PaS2
data_[Pa1S2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.0374] _cell_length_b [7.9116] _cell_length_c [9.5733] _cell_angle_alpha [98.1596] _cell_angle_beta [102.1198] _cell_angle_gamma [93.3227] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Pa(SBr2)2] _chemical_formula_sum '[Pa1 S2 Br4]' _cell_volume [294.7330] _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 1 0.0000 0.0000 0.0000 1 S S1 2 0.2787 0.4356 0.4876 1 Br Br2 2 0.1102 0.8756 0.2499 1 Br Br3 2 0.4173 0.7560 0.8896 1 ]
agm005885161
H2RuTb2
data_[Tb2H2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4060] _cell_length_b [3.4060] _cell_length_c [6.6643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2H2Ru] _chemical_formula_sum '[Tb2 H2 Ru1]' _cell_volume [77.3107] _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 2 0.5000 0.5000 0.2561 1 H H1 2 0.0000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
agm005115924
AgPd2Zn
data_[Zn3Ag3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8778] _cell_length_b [2.8778] _cell_length_c [26.2243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnAgPd2] _chemical_formula_sum '[Zn3 Ag3 Pd6]' _cell_volume [188.0808] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.0000 0.3332 1 Ag Ag1 3 0.0000 0.0000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.7430 1 Pd Pd3 3 0.0000 0.0000 0.9234 1 ]
agm001795514
InNReSe2
data_[In1Re1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3531] _cell_length_b [5.3531] _cell_length_c [4.0420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InReSe2N] _chemical_formula_sum '[In1 Re1 Se2 N1]' _cell_volume [115.8265] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1 Re Re1 1 0.5000 0.5000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm002724003
Cr2CuP
data_[Cr8Cu4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7080] _cell_length_b [5.7080] _cell_length_c [5.7080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cr2CuP] _chemical_formula_sum '[Cr8 Cu4 P4]' _cell_volume [185.9772] _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 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]
agm004175387
CuFeMo2
data_[Fe1Cu1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.5897] _cell_length_b [4.3468] _cell_length_c [4.9434] _cell_angle_alpha [90.0000] _cell_angle_beta [96.2338] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [FeCuMo2] _chemical_formula_sum '[Fe1 Cu1 Mo2]' _cell_volume [55.3191] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.3376 0.5000 0.7605 1 Cu Cu1 1 0.3881 0.0000 0.4924 1 Mo Mo2 1 0.7795 0.5000 0.2708 1 Mo Mo3 1 0.9948 0.0000 0.9763 1 ]
agm004650882
Dy3Ho6Tb2Tl
data_[Tb4Dy6Ho12Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0680] _cell_length_b [10.5199] _cell_length_c [11.6203] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1037] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Dy3Ho6Tl] _chemical_formula_sum '[Tb4 Dy6 Ho12 Tl2]' _cell_volume [730.2776] _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 0.0000 0.3339 0.0000 1 Dy Dy1 4 0.0000 0.1667 0.5000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Ho Ho3 8 0.2467 0.1646 0.2479 1 Ho Ho4 4 0.2471 0.0000 0.7506 1 Tl Tl5 2 0.0000 0.0000 0.0000 1 ]
agm004642237
Ba2S6SbTl3
data_[Ba4Tl6Sb2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7082] _cell_length_b [13.1953] _cell_length_c [7.6088] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8840] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2Tl3SbS6] _chemical_formula_sum '[Ba4 Tl6 Sb2 S12]' _cell_volume [732.2498] _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 0.3335 0.0000 1 Tl Tl1 4 0.0000 0.1611 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Sb Sb3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2050 0.1358 0.2015 1 S S5 4 0.2043 0.0000 0.7774 1 ]
oqmd-2016283
Ba2MnSe3
data_[Ba8Mn4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2141] _cell_length_b [4.5133] _cell_length_c [17.8526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba2MnSe3] _chemical_formula_sum '[Ba8 Mn4 Se12]' _cell_volume [742.4203] _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 0.0832 0.2500 0.7140 1 Ba Ba1 4 0.2468 0.2500 0.4576 1 Mn Mn2 4 0.1297 0.2500 0.1341 1 Se Se3 4 0.0024 0.7500 0.1008 1 Se Se4 4 0.1264 0.7500 0.5725 1 Se Se5 4 0.1798 0.2500 0.2727 1 ]
oqmd-5275757
MnPrRbTe3
data_[Rb4Pr4Mn4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.6467] _cell_length_b [4.5954] _cell_length_c [12.1378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbPrMnTe3] _chemical_formula_sum '[Rb4 Pr4 Mn4 Te12]' _cell_volume [928.5178] _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 0.2344 0.2500 0.0248 1 Pr Pr1 4 0.0241 0.2500 0.3458 1 Mn Mn2 4 0.0148 0.7500 0.0986 1 Te Te3 4 0.0799 0.7500 0.8869 1 Te Te4 4 0.0984 0.2500 0.5838 1 Te Te5 4 0.1374 0.7500 0.2422 1 ]
agm002168699
IrNiTa2
data_[Ta8Ni4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3093] _cell_length_b [6.3093] _cell_length_c [6.3093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ta2NiIr] _chemical_formula_sum '[Ta8 Ni4 Ir4]' _cell_volume [251.1588] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
agm004916258
B2CrO8Pu
data_[Pu1Cr1B2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.1117] _cell_length_b [5.1117] _cell_length_c [5.8927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PuCr(BO4)2] _chemical_formula_sum '[Pu1 Cr1 B2 O8]' _cell_volume [133.3434] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.0000 0.0000 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 B B2 2 0.3333 0.6667 0.6646 1 O O3 6 0.1723 0.3446 0.7483 1 O O4 2 0.3333 0.6667 0.4281 1 ]
agm003380291
Ga4Ge4La3
data_[La3Ga4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4860] _cell_length_b [4.2401] _cell_length_c [13.9047] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3504] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La3(GaGe)4] _chemical_formula_sum '[La3 Ga4 Ge4]' _cell_volume [261.6765] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3614 0.5000 0.2184 1 La La1 1 0.5000 0.0000 0.5000 1 Ga Ga2 2 0.1743 0.0000 0.6790 1 Ga Ga3 2 0.2319 0.5000 0.9584 1 Ge Ge4 2 0.0274 0.5000 0.4092 1 Ge Ge5 2 0.1362 0.0000 0.8554 1 ]
agm003925374
BaCoZr
data_[Ba1Zr1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8861] _cell_length_b [3.8861] _cell_length_c [6.5374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BaZrCo] _chemical_formula_sum '[Ba1 Zr1 Co1]' _cell_volume [85.5011] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0602 1 Zr Zr1 1 0.3333 0.6667 0.5542 1 Co Co2 1 0.6667 0.3333 0.3856 1 ]
agm004046041
Be2IrZr
data_[Zr3Be6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9188] _cell_length_b [3.9188] _cell_length_c [13.2940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrBe2Ir] _chemical_formula_sum '[Zr3 Be6 Ir3]' _cell_volume [176.8001] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.7560 1 Be Be1 3 0.0000 0.0000 0.2370 1 Be Be2 3 0.0000 0.0000 0.9524 1 Ir Ir3 3 0.0000 0.0000 0.5525 1 ]
agm002704592
FeLa2N
data_[La8Fe4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7519] _cell_length_b [6.7519] _cell_length_c [6.7519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2FeN] _chemical_formula_sum '[La8 Fe4 N4]' _cell_volume [307.8117] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
agm004255875
FePSb2
data_[Fe3Sb6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4586] _cell_length_b [3.4586] _cell_length_c [24.0883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [FeSb2P] _chemical_formula_sum '[Fe3 Sb6 P3]' _cell_volume [249.5438] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 3 0.0000 0.0000 0.4867 1 Sb Sb1 3 0.0000 0.0000 0.0003 1 Sb Sb2 3 0.0000 0.0000 0.2269 1 P P3 3 0.0000 0.0000 0.7862 1 ]
agm002146535
CuGeLu2
data_[Lu8Cu4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8742] _cell_length_b [6.8742] _cell_length_c [6.8742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Lu2CuGe] _chemical_formula_sum '[Lu8 Cu4 Ge4]' _cell_volume [324.8320] _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 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
agm003359827
Ho5Tm2Y4
data_[Y8Ho10Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4950] _cell_length_b [8.9779] _cell_length_c [23.1125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y4Ho5Tm2] _chemical_formula_sum '[Y8 Ho10 Tm4]' _cell_volume [725.2214] _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 [ Y Y0 4 0.0000 0.0000 0.4017 1 Y Y1 4 0.0000 0.3078 0.0000 1 Ho Ho2 8 0.0000 0.1979 0.1457 1 Ho Ho3 2 0.0000 0.5000 0.5000 1 Tm Tm4 4 0.0000 0.0000 0.2685 1 ]
agm001105924
HHo3Mg
data_[Ho3Mg1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8728] _cell_length_b [4.8728] _cell_length_c [4.8728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ho3MgH] _chemical_formula_sum '[Ho3 Mg1 H1]' _cell_volume [115.6973] _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 3 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
agm005480715
Au2Pt
data_[Pt4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [2.8250] _cell_length_b [2.8250] _cell_length_c [26.6915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [PtAu2] _chemical_formula_sum '[Pt4 Au8]' _cell_volume [213.0214] _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 [ Pt Pt0 4 0.0000 0.0000 0.0000 1 Au Au1 8 0.0000 0.0000 0.4213 1 ]
agm002658799
CdSbTl2
data_[Tl8Cd4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7817] _cell_length_b [7.7817] _cell_length_c [7.7817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2CdSb] _chemical_formula_sum '[Tl8 Cd4 Sb4]' _cell_volume [471.2148] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
agm004299592
MnOsSi2
data_[Mn2Si4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6087] _cell_length_b [3.6087] _cell_length_c [7.8955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MnSi2Os] _chemical_formula_sum '[Mn2 Si4 Os2]' _cell_volume [102.8208] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.5000 1 Si Si1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.7500 1 Os Os3 2 0.0000 0.5000 0.2500 1 ]
agm002744692
HgRhTi2
data_[Ti8Hg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4712] _cell_length_b [6.4712] _cell_length_c [6.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ti2HgRh] _chemical_formula_sum '[Ti8 Hg4 Rh4]' _cell_volume [270.9914] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
agm004785052
FeN4Pu2Tm
data_[Tm4Pu8Fe4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3539] _cell_length_b [11.1885] _cell_length_c [11.3746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmPu2FeN4] _chemical_formula_sum '[Tm4 Pu8 Fe4 N16]' _cell_volume [426.8373] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.1070 0.7500 1 Pu Pu1 8 0.0000 0.3694 0.5569 1 Fe Fe2 4 0.0000 0.1576 0.2500 1 N N3 8 0.0000 0.2710 0.1185 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4569 0.7500 1 ]
agm004504196
Cd2Hg3In3Sn
data_[Cd2In3Sn1Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.3624] _cell_length_b [8.3624] _cell_length_c [3.9744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Cd2In3SnHg3] _chemical_formula_sum '[Cd2 In3 Sn1 Hg3]' _cell_volume [240.6957] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.3333 0.6667 0.5000 1 In In1 3 0.0000 0.7183 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Hg Hg3 3 0.0000 0.4009 0.0000 1 ]
agm005668477
Dy2Ho3Tl
data_[Dy4Ho6Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8469] _cell_length_b [15.0744] _cell_length_c [4.8540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Dy2Ho3Tl] _chemical_formula_sum '[Dy4 Ho6 Tl2]' _cell_volume [354.6527] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.3376 0.0000 1 Ho Ho1 4 0.0000 0.1691 0.5000 1 Ho Ho2 2 0.0000 0.5000 0.5000 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 ]
agm005719048
Ce5Pm3Sb8
data_[Ce15Pm9Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9923] _cell_length_b [8.9923] _cell_length_c [22.0391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce5Pm3Sb8] _chemical_formula_sum '[Ce15 Pm9 Sb24]' _cell_volume [1543.3516] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 9 0.0000 0.5000 0.0000 1 Ce Ce1 3 -0.0000 -0.0000 0.5000 1 Ce Ce2 3 0.0000 0.0000 0.0000 1 Pm Pm3 9 0.0000 0.5000 0.5000 1 Sb Sb4 18 0.0004 0.5002 0.2502 1 Sb Sb5 6 0.0000 0.0000 0.2505 1 ]
mp-1186850
LuRb3
data_[Rb3Lu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.4256] _cell_length_b [6.4256] _cell_length_c [6.4256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3Lu] _chemical_formula_sum '[Rb3 Lu1]' _cell_volume [265.2980] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.5000 0.5000 1 Lu Lu1 1 0.0000 0.0000 0.0000 1 ]
oqmd-2840694
PtTaTi
data_[Ta4Ti4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1588] _cell_length_b [6.1588] _cell_length_c [6.1588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTiPt] _chemical_formula_sum '[Ta4 Ti4 Pt4]' _cell_volume [233.6108] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.7500 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
agm003807115
CrCuP2
data_[Cr2Cu2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8409] _cell_length_b [3.2926] _cell_length_c [11.4985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CrCuP2] _chemical_formula_sum '[Cr2 Cu2 P4]' _cell_volume [107.5573] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5364 1 Cu Cu1 2 0.0000 0.5000 0.8059 1 P P2 2 0.0000 0.0000 0.9630 1 P P3 2 0.0000 0.5000 0.1946 1 ]
agm005122231
Hg2ScTh
data_[Th3Sc3Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5417] _cell_length_b [3.5417] _cell_length_c [28.7039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ThScHg2] _chemical_formula_sum '[Th3 Sc3 Hg6]' _cell_volume [311.8076] _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 [ Th Th0 3 0.0000 0.0000 0.4998 1 Sc Sc1 3 0.0000 0.0000 0.6670 1 Hg Hg2 3 0.0000 0.0000 0.0749 1 Hg Hg3 3 0.0000 0.0000 0.2583 1 ]
agm003652456
Pm4Sb5Y
data_[Pm8Y2Sb10] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4748] _cell_length_b [4.4748] _cell_length_c [31.6155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm4YSb5] _chemical_formula_sum '[Pm8 Y2 Sb10]' _cell_volume [633.0774] _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 0.1995 1 Pm Pm1 4 0.0000 0.0000 0.4004 1 Y Y2 2 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.0000 0.0000 0.0987 1 Sb Sb4 4 0.0000 0.0000 0.3000 1 Sb Sb5 2 0.0000 0.0000 0.5000 1 ]
agm003562042
Rb3Se4Tl
data_[Rb6Tl2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1936] _cell_length_b [6.4975] _cell_length_c [18.7638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb3TlSe4] _chemical_formula_sum '[Rb6 Tl2 Se8]' _cell_volume [633.1850] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.1984 1 Rb Rb1 2 0.0000 0.5000 0.0000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Se Se3 8 0.0000 0.1874 0.6248 1 ]
agm001286262
CuGePmTh
data_[Pm4Th4Cu4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2431] _cell_length_b [7.2431] _cell_length_c [7.2431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmThCuGe] _chemical_formula_sum '[Pm4 Th4 Cu4 Ge4]' _cell_volume [379.9901] _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 Th Th1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
oqmd-7808050
CsMnPrS3
data_[Cs2Pr2Mn2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.9327] _cell_length_b [4.2368] _cell_length_c [10.5709] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0833] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsPrMnS3] _chemical_formula_sum '[Cs2 Pr2 Mn2 S6]' _cell_volume [375.7358] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.2555 0.2500 0.2827 1 Pr Pr1 2 0.3161 0.7500 0.8648 1 Mn Mn2 2 0.0823 0.2500 0.6084 1 S S3 2 0.0873 0.2500 0.8299 1 S S4 2 0.1927 0.7500 0.5572 1 S S5 2 0.4714 0.7500 0.1435 1 ]
agm005745204
Cl11SrTh2
data_[Sr4Th8Cl44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Th 1.3000 1.8000 1.0800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [10.6252] _cell_length_b [13.1647] _cell_length_c [14.0249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [SrTh2Cl11] _chemical_formula_sum '[Sr4 Th8 Cl44]' _cell_volume [1961.7623] _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 0.5000 0.2500 1 Th Th1 8 0.1531 0.1916 0.0000 1 Cl Cl2 16 0.1060 0.3256 0.1380 1 Cl Cl3 16 0.2290 0.4170 0.3670 1 Cl Cl4 8 0.1149 0.1979 0.5000 1 Cl Cl5 4 0.0000 0.0000 0.0000 1 ]
agm005734531
TbThTm6
data_[Tb1Tm6Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4854] _cell_length_b [6.6831] _cell_length_c [6.7053] _cell_angle_alpha [61.0481] _cell_angle_beta [80.5580] _cell_angle_gamma [89.1060] _symmetry_Int_Tables_number [2] _chemical_formula_structural [TbTm6Th] _chemical_formula_sum '[Tb1 Tm6 Th1]' _cell_volume [250.1723] _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 1 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.2339 0.5721 0.5208 1 Tm Tm2 2 0.2489 0.5444 0.0109 1 Tm Tm3 2 0.2656 0.0846 0.4917 1 Th Th4 1 0.5000 0.0000 0.0000 1 ]
oqmd-5761809
BaPbZn
data_[Ba2Zn2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.9428] _cell_length_b [4.9428] _cell_length_c [9.2745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [BaZnPb] _chemical_formula_sum '[Ba2 Zn2 Pb2]' _cell_volume [196.2290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.2473 1 Zn Zn1 2 0.3333 0.6667 0.0197 1 Pb Pb2 2 0.3333 0.6667 0.4830 1 ]
agm001436098
CSe2SrV
data_[Sr1V1C1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6669] _cell_length_b [5.6669] _cell_length_c [4.6090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrVCSe2] _chemical_formula_sum '[Sr1 V1 C1 Se2]' _cell_volume [148.0105] _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 V V1 1 0.5000 0.5000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
agm001422701
BiLaSbSr2
data_[Sr2La1Bi1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4912] _cell_length_b [6.4912] _cell_length_c [5.8181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2LaBiSb] _chemical_formula_sum '[Sr2 La1 Bi1 Sb1]' _cell_volume [245.1470] _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 2 0.0000 0.5000 0.0000 1 La La1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
oqmd-9195652
CsKSeSiTe2
data_[Cs4K4Si4Te8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8832] _cell_length_b [7.7021] _cell_length_c [10.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [126.4843] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsKSiTe2Se] _chemical_formula_sum '[Cs4 K4 Si4 Te8 Se4]' _cell_volume [990.0915] _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 0.1805 0.5000 0.3059 1 K K1 4 0.0998 0.0000 0.8785 1 Si Si2 4 0.1238 0.5000 0.6918 1 Te Te3 4 0.0000 0.2510 0.5000 1 Te Te4 4 0.1893 0.0000 0.2569 1 Se Se5 4 0.1229 0.5000 0.8996 1 ]
agm002668908
CuRuSn2
data_[Cu4Sn8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5720] _cell_length_b [6.5720] _cell_length_c [6.5720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CuSn2Ru] _chemical_formula_sum '[Cu4 Sn8 Ru4]' _cell_volume [283.8514] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
agm2000069102
Ag2CdTe2
data_[Cd1Ag2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4959] _cell_length_b [8.4250] _cell_length_c [16.2776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Cd(AgTe)2] _chemical_formula_sum '[Cd1 Ag2 Te2]' _cell_volume [616.5617] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5176 1 Ag Ag1 2 0.5000 0.1668 0.4564 1 Te Te2 2 0.0000 0.2558 0.5349 1 ]
agm002258941
CMn2Si2V2
data_[Mn4V4Si4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0718] _cell_length_b [3.3424] _cell_length_c [5.6846] _cell_angle_alpha [90.0000] _cell_angle_beta [119.4187] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2V2Si2C] _chemical_formula_sum '[Mn4 V4 Si4 C2]' _cell_volume [166.6909] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2048 0.0000 0.1107 1 V V1 4 0.0208 0.5000 0.2531 1 Si Si2 4 0.1431 0.0000 0.6283 1 C C3 2 0.0000 0.0000 0.0000 1 ]
agm003687043
DyEr12Ho6
data_[Dy3Ho18Er36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.7252] _cell_length_b [11.7252] _cell_length_c [15.0384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Dy(HoEr2)6] _chemical_formula_sum '[Dy3 Ho18 Er36]' _cell_volume [1790.4960] _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 [ Dy Dy0 3 0.0000 0.0000 0.0000 1 Ho Ho1 18 0.0097 0.4226 0.6782 1 Er Er2 18 0.0185 0.8363 0.1915 1 Er Er3 18 0.0403 0.8514 0.4156 1 ]
oqmd-3248588
AcBeIr
data_[Ac4Be4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8403] _cell_length_b [6.8403] _cell_length_c [6.8403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcBeIr] _chemical_formula_sum '[Ac4 Be4 Ir4]' _cell_volume [320.0545] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.2500 0.2500 0.7500 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
agm005893285
BiPa2Rh9
data_[Pa2Bi1Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0535] _cell_length_b [4.0535] _cell_length_c [12.1732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2BiRh9] _chemical_formula_sum '[Pa2 Bi1 Rh9]' _cell_volume [200.0121] _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 0.0000 0.0000 0.3327 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.5000 0.1692 1 Rh Rh3 2 0.0000 0.5000 0.5000 1 Rh Rh4 2 0.5000 0.5000 0.3325 1 Rh Rh5 1 0.5000 0.5000 0.0000 1 ]
agm003391826
Co2GaPm2
data_[Pm8Ga4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4792] _cell_length_b [5.5126] _cell_length_c [7.6845] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm2GaCo2] _chemical_formula_sum '[Pm8 Ga4 Co8]' _cell_volume [389.4435] _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 8 0.1450 0.3501 0.6453 1 Ga Ga1 4 0.0000 0.1279 0.2500 1 Co Co2 8 0.1442 0.1462 0.0058 1 ]
agm004086806
ClPb2Sc
data_[Sc3Pb6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5910] _cell_length_b [3.5910] _cell_length_c [28.8243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScPb2Cl] _chemical_formula_sum '[Sc3 Pb6 Cl3]' _cell_volume [321.9072] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Pb Pb1 6 0.0000 0.0000 0.2512 1 Cl Cl2 3 0.0000 0.0000 0.0000 1 ]
agm002913682
CN2O2
data_[C2N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6075] _cell_length_b [4.6075] _cell_length_c [5.0991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [C(NO)2] _chemical_formula_sum '[C2 N4 O4]' _cell_volume [108.2492] _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 [ C C0 2 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.3900 1 O O2 4 0.0000 0.5000 0.2500 1 ]
agm001024850
SnTeZn
data_[Zn4Sn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2017] _cell_length_b [4.2017] _cell_length_c [23.8096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ZnSnTe] _chemical_formula_sum '[Zn4 Sn4 Te4]' _cell_volume [364.0256] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.3333 0.6667 0.8237 1 Zn Zn1 2 0.3333 0.6667 0.9706 1 Sn Sn2 2 0.3333 0.6667 0.0897 1 Sn Sn3 2 0.3333 0.6667 0.6475 1 Te Te4 2 0.3333 0.6667 0.2260 1 Te Te5 2 0.3333 0.6667 0.4234 1 ]
agm001388906
CoDyMgSc
data_[Dy4Mg4Sc4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8795] _cell_length_b [6.8795] _cell_length_c [6.8795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyMgScCo] _chemical_formula_sum '[Dy4 Mg4 Sc4 Co4]' _cell_volume [325.5939] _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 0.0000 0.5000 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Co Co3 4 0.2500 0.2500 0.7500 1 ]
agm001687262
BeCl2PSc
data_[Sc1Be1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 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 [4.7833] _cell_length_b [4.7833] _cell_length_c [5.4264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScBePCl2] _chemical_formula_sum '[Sc1 Be1 P1 Cl2]' _cell_volume [124.1568] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Be Be1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
agm2000102738
As3Be3La
data_[La2Be6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.8034] _cell_length_b [19.0692] _cell_length_c [10.7694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [La(BeAs)3] _chemical_formula_sum '[La2 Be6 As6]' _cell_volume [781.0741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.4569 0.9692 1 Be Be1 2 0.0000 0.4584 0.2662 1 Be Be2 2 0.0000 0.4618 0.6674 1 Be Be3 2 0.0000 0.6067 0.0637 1 As As4 2 0.0000 0.4090 0.4633 1 As As5 2 0.0000 0.5829 0.6737 1 As As6 2 0.0000 0.5898 0.2640 1 ]
agm002869812
BrHg2O
data_[Hg8Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9686] _cell_length_b [5.9686] _cell_length_c [12.0627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hg2BrO] _chemical_formula_sum '[Hg8 Br4 O4]' _cell_volume [429.7190] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 8 0.1370 0.2500 0.6250 1 Br Br1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]
agm003308890
Ga3H2Pu2
data_[Pu4Ga6H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.3263] _cell_length_b [22.1578] _cell_length_c [3.0693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pu2Ga3H2] _chemical_formula_sum '[Pu4 Ga6 H4]' _cell_volume [226.2174] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.3987 0.5000 1 Ga Ga1 4 0.0000 0.2030 0.0000 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 H H3 4 0.0000 0.0900 0.0000 1 ]
agm003347831
Cd6Nd2Pr3
data_[Pr6Nd4Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1481] _cell_length_b [4.1481] _cell_length_c [39.7623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr3(NdCd3)2] _chemical_formula_sum '[Pr6 Nd4 Cd12]' _cell_volume [684.1648] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.1887 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Nd Nd2 4 0.0000 0.0000 0.3677 1 Cd Cd3 8 0.0000 0.5000 0.0655 1 Cd Cd4 4 0.0000 0.0000 0.2721 1 ]
agm001929656
OPmPr2
data_[Pm3Pr6O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7073] _cell_length_b [3.7073] _cell_length_c [27.3643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmPr2O] _chemical_formula_sum '[Pm3 Pr6 O3]' _cell_volume [325.7073] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.2810 1 Pm Pm1 3 -0.0000 -0.0000 0.5000 1 O O2 3 0.0000 0.0000 0.0000 1 ]
agm002840210
Hf2ReTa
data_[Hf8Ta4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6087] _cell_length_b [7.6087] _cell_length_c [5.6260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2TaRe] _chemical_formula_sum '[Hf8 Ta4 Re4]' _cell_volume [325.6973] _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 8 0.2198 0.7500 0.1250 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
agm004330281
AlMn2Zn
data_[Mn2Al1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8159] _cell_length_b [2.8159] _cell_length_c [6.3212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mn2AlZn] _chemical_formula_sum '[Mn2 Al1 Zn1]' _cell_volume [50.1231] _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 0.0152 1 Mn Mn1 1 0.5000 0.5000 0.2267 1 Al Al2 1 0.5000 0.5000 0.7764 1 Zn Zn3 1 0.0000 0.0000 0.4817 1 ]
agm005973784
Mo4Si2Tb
data_[Tb2Si4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4163] _cell_length_b [13.0617] _cell_length_c [4.3681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb(SiMo2)2] _chemical_formula_sum '[Tb2 Si4 Mo8]' _cell_volume [251.9675] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.4058 0.5000 1 Mo Mo2 4 0.0000 0.1920 0.5000 1 Mo Mo3 4 0.0000 0.3043 0.0000 1 ]
agm004537416
AsPd4Sb3Sr2
data_[Sr2Sb3As1Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6633] _cell_length_b [4.6633] _cell_length_c [10.6231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Sb3AsPd4] _chemical_formula_sum '[Sr2 Sb3 As1 Pd4]' _cell_volume [231.0150] _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 2 0.0000 0.5000 0.7502 1 Sb Sb1 2 0.0000 0.5000 0.1304 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 As As3 1 0.5000 0.5000 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.3800 1 Pd Pd5 1 0.0000 0.0000 0.0000 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 ]
agm001053030
NdPdRh
data_[Nd4Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6880] _cell_length_b [3.6880] _cell_length_c [19.3935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdPdRh] _chemical_formula_sum '[Nd4 Pd4 Rh4]' _cell_volume [263.7735] _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 [ Nd Nd0 4 0.0000 0.0000 0.3671 1 Pd Pd1 4 0.0000 0.0000 0.0665 1 Rh Rh2 4 0.0000 0.0000 0.2222 1 ]
agm005979550
CdIn2Pr4
data_[Pr12Cd3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4601] _cell_length_b [5.4601] _cell_length_c [26.2152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr4CdIn2] _chemical_formula_sum '[Pr12 Cd3 In6]' _cell_volume [676.8331] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.1295 1 Pr Pr1 6 0.0000 0.0000 0.3819 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 In In3 6 0.0000 0.0000 0.2540 1 ]
agm002300520
GdHgO2
data_[Gd1Hg1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5653] _cell_length_b [3.5653] _cell_length_c [4.9462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdHgO2] _chemical_formula_sum '[Gd1 Hg1 O2]' _cell_volume [62.8719] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.5000 0.5000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
agm005281256
ClO6Sb4
data_[Sb16Cl4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6710] _cell_length_b [4.1374] _cell_length_c [11.7021] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1121] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sb4ClO6] _chemical_formula_sum '[Sb16 Cl4 O24]' _cell_volume [869.3022] _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 [ Sb Sb0 4 0.0084 0.5000 0.7744 1 Sb Sb1 4 0.0791 0.0000 0.4723 1 Sb Sb2 4 0.2011 0.5000 0.8206 1 Sb Sb3 4 0.2299 0.5000 0.3402 1 Cl Cl4 4 0.1557 0.0000 0.9937 1 O O5 4 0.0198 0.0000 0.2822 1 O O6 4 0.0687 0.5000 0.4064 1 O O7 4 0.0919 0.5000 0.7168 1 O O8 4 0.1858 0.0000 0.4903 1 O O9 4 0.2151 0.0000 0.7840 1 O O10 4 0.2377 0.5000 0.6832 1 ]
oqmd-3667751
NiTlV
data_[Tl4V4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8941] _cell_length_b [5.8941] _cell_length_c [5.8941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlVNi] _chemical_formula_sum '[Tl4 V4 Ni4]' _cell_volume [204.7612] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.7500 1 V V1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
agm002472289
CaF3Sr
data_[Sr1Ca1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5784] _cell_length_b [4.5784] _cell_length_c [4.5784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrCaF3] _chemical_formula_sum '[Sr1 Ca1 F3]' _cell_volume [95.9704] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
agm004937955
CrF6NpRb2
data_[Rb4Np2Cr2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.8092] _cell_length_b [8.7497] _cell_length_c [6.9261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Rb2NpCrF6] _chemical_formula_sum '[Rb4 Np2 Cr2 F12]' _cell_volume [412.6503] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2596 0.7976 1 Np Np1 2 0.0000 0.5000 0.2886 1 Cr Cr2 2 0.0000 0.0000 0.2504 1 F F3 4 0.0000 0.2389 0.2336 1 F F4 4 0.2170 0.5000 0.5387 1 F F5 4 0.2468 0.5000 0.0646 1 ]
agm002924203
Ge2HSb2
data_[Ge4Sb4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3475] _cell_length_b [4.3475] _cell_length_c [13.8933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ge2Sb2H] _chemical_formula_sum '[Ge4 Sb4 H2]' _cell_volume [262.5900] _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 [ Ge Ge0 4 0.0000 0.5000 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.3787 1 H H2 2 0.0000 0.0000 0.0000 1 ]
agm001310157
FeNiPuRu
data_[Pu4Fe4Ni4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2938] _cell_length_b [6.2938] _cell_length_c [6.2938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuFeNiRu] _chemical_formula_sum '[Pu4 Fe4 Ni4 Ru4]' _cell_volume [249.3050] _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 Fe Fe1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
agm004259034
BrHg2Sr
data_[Sr4Hg8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8715] _cell_length_b [7.8715] _cell_length_c [7.8715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrHg2Br] _chemical_formula_sum '[Sr4 Hg8 Br4]' _cell_volume [487.7229] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Br Br3 4 0.0000 0.0000 0.5000 1 ]
agm003530148
Ag2Dy8Sb
data_[Dy16Ag4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6343] _cell_length_b [13.8921] _cell_length_c [5.5474] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0184] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy8Ag2Sb] _chemical_formula_sum '[Dy16 Ag4 Sb2]' _cell_volume [632.7728] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2028 0.1167 0.1073 1 Dy Dy1 4 0.0000 0.2346 0.5000 1 Dy Dy2 4 0.1041 0.5000 0.3025 1 Ag Ag3 4 0.0000 0.3059 0.0000 1 Sb Sb4 2 0.0000 0.0000 0.5000 1 ]
agm003639328
CuPm5Ru4
data_[Pm5Cu1Ru4] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4888] _cell_length_b [3.4888] _cell_length_c [17.7890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm5CuRu4] _chemical_formula_sum '[Pm5 Cu1 Ru4]' _cell_volume [216.5248] _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 0.5000 0.5000 0.1081 1 Pm Pm1 2 0.5000 0.5000 0.3047 1 Pm Pm2 1 0.5000 0.5000 0.5000 1 Cu Cu3 1 0.0000 0.0000 0.0000 1 Ru Ru4 2 0.0000 0.0000 0.2011 1 Ru Ru5 2 0.0000 0.0000 0.4018 1 ]
agm005601147
Ni2Y3Zn9
data_[Y6Zn18Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2671] _cell_length_b [9.0181] _cell_length_c [12.6007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y3Zn9Ni2] _chemical_formula_sum '[Y6 Zn18 Ni4]' _cell_volume [484.8836] _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 [ Y Y0 4 0.0000 0.0000 0.3065 1 Y Y1 2 0.0000 0.0000 0.0000 1 Zn Zn2 8 0.0000 0.2816 0.1250 1 Zn Zn3 8 0.0000 0.3579 0.3392 1 Zn Zn4 2 0.0000 0.5000 0.0000 1 Ni Ni5 4 0.0000 0.1876 0.5000 1 ]
agm005965790
Hg5PrTh2
data_[Pr2Th4Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2126] _cell_length_b [5.2126] _cell_length_c [15.7504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PrTh2Hg5] _chemical_formula_sum '[Pr2 Th4 Hg10]' _cell_volume [427.9628] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.2633 1 Hg Hg2 8 0.0000 0.5000 0.1201 1 Hg Hg3 2 0.0000 0.0000 0.5000 1 ]
oqmd-4715661
MgNOV
data_[Mg4V4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.7995] _cell_length_b [6.6815] _cell_length_c [5.2382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [MgVNO] _chemical_formula_sum '[Mg4 V4 N4 O4]' _cell_volume [202.9769] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0886 0.3778 0.9978 1 V V1 4 0.0788 0.8673 0.9950 1 N N2 4 0.0697 0.3591 0.6022 1 O O3 4 0.0850 0.8795 0.6074 1 ]
agm003658998
BiLi4O5
data_[Li8Bi2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.8543] _cell_length_b [6.8543] _cell_length_c [4.3523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Li4BiO5] _chemical_formula_sum '[Li8 Bi2 O10]' _cell_volume [204.4776] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0887 0.6875 0.5000 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 O O2 8 0.0919 0.7064 0.0000 1 O O3 2 0.0000 0.0000 0.5000 1 ]
agm002639140
B2BaN
data_[Ba4B8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4022] _cell_length_b [6.4022] _cell_length_c [6.4022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaB2N] _chemical_formula_sum '[Ba4 B8 N4]' _cell_volume [262.4198] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 B B1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 ]
agm005065510
O5PrRbW
data_[Rb4Pr4W4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.0762] _cell_length_b [10.6864] _cell_length_c [8.5092] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7814] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbPrWO5] _chemical_formula_sum '[Rb4 Pr4 W4 O20]' _cell_volume [666.7658] _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 0.3209 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.3158 0.7500 1 O O3 8 0.0864 0.2171 0.6262 1 O O4 8 0.1789 0.4167 0.8970 1 O O5 4 0.0000 0.0716 0.2500 1 ]
agm006110847
Be4NiTi5
data_[Ti5Be4Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9533] _cell_length_b [2.9533] _cell_length_c [14.7072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti5Be4Ni] _chemical_formula_sum '[Ti5 Be4 Ni1]' _cell_volume [128.2798] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.5000 0.5000 0.1045 1 Ti Ti1 2 0.5000 0.5000 0.3025 1 Ti Ti2 1 0.5000 0.5000 0.5000 1 Be Be3 2 0.0000 0.0000 0.2042 1 Be Be4 2 0.0000 0.0000 0.4011 1 Ni Ni5 1 0.0000 0.0000 0.0000 1 ]
agm004422163
Co2MnSe
data_[Mn1Co2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2008] _cell_length_b [3.2008] _cell_length_c [5.1043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnCo2Se] _chemical_formula_sum '[Mn1 Co2 Se1]' _cell_volume [52.2957] _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 0.4709 1 Co Co1 1 0.0000 0.0000 0.9765 1 Co Co2 1 0.5000 0.5000 0.2616 1 Se Se3 1 0.5000 0.5000 0.7910 1 ]
agm003900203
AlCa2La
data_[Ca6La3Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6677] _cell_length_b [3.6677] _cell_length_c [34.4233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2LaAl] _chemical_formula_sum '[Ca6 La3 Al3]' _cell_volume [401.0154] _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 6 0.0000 0.0000 0.2626 1 La La1 3 -0.0000 -0.0000 0.5000 1 Al Al2 3 0.0000 0.0000 0.0000 1 ]
agm002791673
As2ReW
data_[Re4As8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7935] _cell_length_b [5.7935] _cell_length_c [10.6155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ReAs2W] _chemical_formula_sum '[Re4 As8 W4]' _cell_volume [356.3094] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.0000 0.0000 0.0000 1 As As1 8 0.2405 0.2500 0.1250 1 W W2 4 0.0000 0.0000 0.5000 1 ]
agm004172412
PbSiTc2
data_[Si1Tc2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0733] _cell_length_b [3.7665] _cell_length_c [5.9138] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7406] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SiTc2Pb] _chemical_formula_sum '[Si1 Tc2 Pb1]' _cell_volume [67.2572] _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 [ Tc Tc0 2 0.1451 0.0000 0.2944 1 Si Si1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 ]
agm003640580
Al5Er4Y
data_[Y1Er4Al5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5606] _cell_length_b [3.5606] _cell_length_c [18.0099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YEr4Al5] _chemical_formula_sum '[Y1 Er4 Al5]' _cell_volume [228.3305] _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 0.0000 0.0000 0.0000 1 Er Er1 2 0.0000 0.0000 0.2021 1 Er Er2 2 0.0000 0.0000 0.4008 1 Al Al3 2 0.5000 0.5000 0.1028 1 Al Al4 2 0.5000 0.5000 0.3014 1 Al Al5 1 0.5000 0.5000 0.5000 1 ]
agm001671481
AsCdLi2Tl
data_[Li2Tl1Cd1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8316] _cell_length_b [4.8316] _cell_length_c [5.5149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2TlCdAs] _chemical_formula_sum '[Li2 Tl1 Cd1 As1]' _cell_volume [128.7416] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 ]