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oqmd-8913786
C2CdCuW4
data_[Cd1Cu1W4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.0676] _cell_length_b [3.0676] _cell_length_c [13.6737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CdCu(W2C)2] _chemical_formula_sum '[Cd1 Cu1 W4 C2]' _cell_volume [111.4329] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.6667 0.3333 0.5000 1 W W2 2 0.0000 0.0000 0.3487 1 W W3 2 0.6667 0.3333 0.1796 1 C C4 2 0.3333 0.6667 0.2635 1 ]
agm004556615
Br2GeO2Sn2
data_[Sn4Ge2Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7336] _cell_length_b [3.8017] _cell_length_c [7.9399] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0992] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sn2Ge(BrO)2] _chemical_formula_sum '[Sn4 Ge2 Br4 O4]' _cell_volume [371.0977] _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 [ Sn Sn0 4 0.2047 0.5000 0.3089 1 Ge Ge1 2 0.0000 0.0000 0.5000 1 Br Br2 4 0.0790 0.5000 0.7703 1 O O3 4 0.1682 0.0000 0.4451 1 ]
agm004763289
AgBa2O4Pt
data_[Ba16Ag8Pt8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.2028] _cell_length_b [13.6443] _cell_length_c [22.3404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ba2AgPtO4] _chemical_formula_sum '[Ba16 Ag8 Pt8 O32]' _cell_volume [1585.9108] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 16 0.0000 0.0000 0.1593 1 Ag Ag1 8 0.0000 0.0000 0.5000 1 Pt Pt2 8 0.0000 0.0000 0.0000 1 O O3 32 0.0351 0.1027 0.9369 1 ]
agm003935747
NiSrTc2
data_[Sr2Tc4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7751] _cell_length_b [3.7751] _cell_length_c [10.0701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrTc2Ni] _chemical_formula_sum '[Sr2 Tc4 Ni2]' _cell_volume [143.5091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.5000 0.2500 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 ]
agm005126862
ClNPr2
data_[Pr6N3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7174] _cell_length_b [3.7174] _cell_length_c [21.5590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pr2NCl] _chemical_formula_sum '[Pr6 N3 Cl3]' _cell_volume [258.0064] _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 3 0.0000 0.0000 0.7301 1 Pr Pr1 3 0.0000 0.0000 0.9376 1 N N2 3 0.0000 0.0000 0.3316 1 Cl Cl3 3 0.0000 0.0000 0.5006 1 ]
agm002475348
Fe3IrOs
data_[Fe3Ir1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4031] _cell_length_b [4.4031] _cell_length_c [4.4031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Fe3IrOs] _chemical_formula_sum '[Fe3 Ir1 Os1]' _cell_volume [85.3637] _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 3 0.0000 0.0000 0.5000 1 Os Os1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
agm004678073
B2InPu3Rh9
data_[Pu3In1B2Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7916] _cell_length_b [5.7916] _cell_length_c [9.1097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pu3InB2Rh9] _chemical_formula_sum '[Pu3 In1 B2 Rh9]' _cell_volume [264.6274] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.3333 0.6667 0.6818 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 B B3 2 0.3333 0.6667 0.1420 1 Rh Rh4 6 0.1610 0.3221 0.2620 1 Rh Rh5 3 0.0000 0.5000 0.0000 1 ]
agm003751442
Ag4ScTm
data_[Tm2Sc2Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7769] _cell_length_b [3.6303] _cell_length_c [7.2796] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7960] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TmScAg4] _chemical_formula_sum '[Tm2 Sc2 Ag8]' _cell_volume [239.9012] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.5000 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.1670 0.5000 0.8411 1 Ag Ag3 4 0.1671 0.5000 0.3252 1 ]
agm001691233
CaCl2HgS
data_[Ca1Hg1S1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2804] _cell_length_b [5.2804] _cell_length_c [5.7576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaHgSCl2] _chemical_formula_sum '[Ca1 Hg1 S1 Cl2]' _cell_volume [160.5386] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
agm004827499
AsCeLi2S4
data_[Li8Ce4As4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.6029] _cell_length_b [7.9183] _cell_length_c [10.7998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Li2CeAsS4] _chemical_formula_sum '[Li8 Ce4 As4 S16]' _cell_volume [650.1673] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.2500 0.2500 0.7500 1 Ce Ce2 4 0.0000 0.0000 0.5000 1 As As3 4 0.2500 0.2500 0.2500 1 S S4 8 0.0000 0.0175 0.2425 1 S S5 8 0.2417 0.2500 0.0039 1 ]
agm002558755
OScY3
data_[Y3Sc1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4266] _cell_length_b [5.4266] _cell_length_c [5.4266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3ScO] _chemical_formula_sum '[Y3 Sc1 O1]' _cell_volume [159.8019] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
agm003460746
AgK4Se2
data_[K12Ag3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6269] _cell_length_b [5.6269] _cell_length_c [28.9029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4AgSe2] _chemical_formula_sum '[K12 Ag3 Se6]' _cell_volume [792.5248] _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 [ K K0 6 0.0000 0.0000 0.2082 1 K K1 6 0.0000 0.0000 0.3873 1 Ag Ag2 3 0.0000 0.0000 0.0000 1 Se Se3 6 0.0000 0.0000 0.9093 1 ]
agm1000013643
BrNa
data_[Na1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [15.0000] _cell_length_b [15.0000] _cell_length_c [5.3295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NaBr] _chemical_formula_sum '[Na1 Br1]' _cell_volume [1038.4753] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Br Br1 1 0.0000 0.0000 0.0000 1 ]
agm003754649
OsPdTh4
data_[Th16Os4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [9.5238] _cell_length_b [9.5238] _cell_length_c [8.6124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [Th4OsPd] _chemical_formula_sum '[Th16 Os4 Pd4]' _cell_volume [781.1675] _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 [ Th Th0 8 0.0000 0.2986 0.0132 1 Th Th1 8 0.0000 0.2988 0.4868 1 Os Os2 4 0.0000 0.0000 0.0014 1 Pd Pd3 4 0.0000 0.0000 0.4986 1 ]
oqmd-6019272
BiN2OSm
data_[Sm4Bi4N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [8.7325] _cell_length_b [5.8138] _cell_length_c [5.8518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [SmBiN2O] _chemical_formula_sum '[Sm4 Bi4 N8 O4]' _cell_volume [297.0886] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.0289 0.6950 1 Bi Bi1 4 0.0000 0.0000 0.2125 1 N N2 8 0.0809 0.2420 0.9560 1 O O3 4 0.2500 0.6313 0.7613 1 ]
agm005688858
La3Nd4Tm3
data_[La6Nd8Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8320] _cell_length_b [13.5458] _cell_length_c [13.4695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [La3Nd4Tm3] _chemical_formula_sum '[La6 Nd8 Tm6]' _cell_volume [699.1606] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2439 0.2483 1 La La1 2 0.5000 0.0000 0.8302 1 Nd Nd2 4 0.0000 0.1296 0.0041 1 Nd Nd3 2 0.0000 0.0000 0.3724 1 Nd Nd4 2 0.0000 0.0000 0.6246 1 Tm Tm5 4 0.5000 0.1690 0.4986 1 Tm Tm6 2 0.5000 0.0000 0.1708 1 ]
agm005549863
Ac2Ba2Sr15
data_[Ba6Sr45Ac6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.7025] _cell_length_b [13.7025] _cell_length_c [20.4324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2Sr15Ac2] _chemical_formula_sum '[Ba6 Sr45 Ac6]' _cell_volume [3322.3676] _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 [ Ba Ba0 6 0.0000 0.0000 0.3207 1 Sr Sr1 18 0.0000 0.2930 0.0000 1 Sr Sr2 18 0.0022 0.5011 0.8500 1 Sr Sr3 9 0.0000 0.5000 0.5000 1 Ac Ac4 6 0.0000 0.0000 0.0931 1 ]
agm003927742
AgP2Y
data_[Y1Ag1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7451] _cell_length_b [3.7451] _cell_length_c [6.0784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YAgP2] _chemical_formula_sum '[Y1 Ag1 P2]' _cell_volume [85.2541] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.0000 0.1875 1 ]
agm001350574
AgIrPaSc
data_[Sc4Pa4Ag4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9034] _cell_length_b [6.9034] _cell_length_c [6.9034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScPaAgIr] _chemical_formula_sum '[Sc4 Pa4 Ag4 Ir4]' _cell_volume [328.9998] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
agm005618259
AgPrSm
data_[Pr4Sm4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4108] _cell_length_b [3.7128] _cell_length_c [12.8904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrSmAg] _chemical_formula_sum '[Pr4 Sm4 Ag4]' _cell_volume [354.6798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1298 0.2500 0.9035 1 Sm Sm1 4 0.1216 0.2500 0.6081 1 Ag Ag2 4 0.1240 0.2500 0.2436 1 ]
agm003426258
Ga2PrZn3
data_[Pr4Zn12Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6154] _cell_length_b [4.2335] _cell_length_c [7.6377] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6200] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrZn3Ga2] _chemical_formula_sum '[Pr4 Zn12 Ga8]' _cell_volume [455.2684] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1477 0.0000 0.0741 1 Zn Zn1 4 0.0355 0.0000 0.3723 1 Zn Zn2 4 0.1035 0.5000 0.6980 1 Zn Zn3 4 0.1879 0.5000 0.4571 1 Ga Ga4 4 0.0208 0.5000 0.1751 1 Ga Ga5 4 0.1973 0.0000 0.7042 1 ]
agm005788890
Br6SmTm
data_[Sm2Tm2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9886] _cell_length_b [13.4660] _cell_length_c [6.9867] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0781] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmTmBr6] _chemical_formula_sum '[Sm2 Tm2 Br12]' _cell_volume [628.5160] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.0000 0.5000 0.5000 1 Br Br2 8 0.2413 0.3571 0.7423 1 Br Br3 4 0.2464 0.5000 0.2544 1 ]
agm001656545
IrKMg2Sb
data_[K1Mg2Sb1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1626] _cell_length_b [5.1626] _cell_length_c [5.1263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KMg2SbIr] _chemical_formula_sum '[K1 Mg2 Sb1 Ir1]' _cell_volume [136.6270] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
agm002634388
AlIRh2
data_[Al4Rh8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4569] _cell_length_b [6.4569] _cell_length_c [6.4569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlRh2I] _chemical_formula_sum '[Al4 Rh8 I4]' _cell_volume [269.1976] _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 [ Al Al0 4 0.0000 0.0000 0.0000 1 Rh Rh1 8 0.2500 0.2500 0.2500 1 I I2 4 0.0000 0.0000 0.5000 1 ]
agm004067141
AsCdZr2
data_[Zr4Cd2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0467] _cell_length_b [3.8013] _cell_length_c [10.8138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Zr2CdAs] _chemical_formula_sum '[Zr4 Cd2 As2]' _cell_volume [166.3443] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.0335 1 Zr Zr1 2 0.5000 0.0000 0.7250 1 Cd Cd2 2 0.5000 0.0000 0.4572 1 As As3 2 0.0000 0.0000 0.2895 1 ]
oqmd-7438550
AgRbS2SeW
data_[Rb4Ag4W4Se4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8201] _cell_length_b [15.4008] _cell_length_c [10.0917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbAgWSeS2] _chemical_formula_sum '[Rb4 Ag4 W4 Se4 S8]' _cell_volume [593.7205] _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 0.2437 0.7500 1 Ag Ag1 4 0.0000 0.4515 0.2500 1 W W2 4 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.0700 0.2500 1 S S4 8 0.0000 0.3947 0.0257 1 ]
oqmd-6741067
AsCd2P3Sn2
data_[Cd4Sn4As2P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.2091] _cell_length_b [6.0137] _cell_length_c [6.0257] _cell_angle_alpha [90.0000] _cell_angle_beta [116.9514] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Cd2Sn2AsP3] _chemical_formula_sum '[Cd4 Sn4 As2 P6]' _cell_volume [426.6661] _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 [ Cd Cd0 4 0.1283 0.8679 0.8707 1 Sn Sn1 4 0.1268 0.3808 0.3822 1 As As2 2 0.0000 0.1283 0.0000 1 P P3 4 0.2500 0.6266 0.2578 1 P P4 2 0.0000 0.6211 0.5000 1 ]
agm003331206
Ga3Ir2Pm3
data_[Pm12Ga12Ir8] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2771] _cell_length_b [10.6903] _cell_length_c [15.3270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm3Ga3Ir2] _chemical_formula_sum '[Pm12 Ga12 Ir8]' _cell_volume [700.8055] _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 0.0000 0.0726 0.6084 1 Pm Pm1 4 0.0000 0.3498 0.7500 1 Ga Ga2 8 0.0000 0.3589 0.5342 1 Ga Ga3 4 0.0000 0.3556 0.2500 1 Ir Ir4 8 0.0000 0.2149 0.1088 1 ]
agm002321710
Cs2LaTe3
data_[Cs8La4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [15.3407] _cell_length_b [11.5250] _cell_length_c [6.9234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cs2LaTe3] _chemical_formula_sum '[Cs8 La4 Te12]' _cell_volume [1224.0631] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1447 0.3470 0.7500 1 La La1 4 0.0000 0.1118 0.2500 1 Te Te2 8 0.1535 0.0000 0.0000 1 Te Te3 4 0.0000 0.3710 0.2500 1 ]
agm001509073
InPRu2Sn
data_[In1Sn1P1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9629] _cell_length_b [4.9629] _cell_length_c [4.8395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InSnPRu2] _chemical_formula_sum '[In1 Sn1 P1 Ru2]' _cell_volume [119.1992] _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 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
oqmd-9671080
AuLu2
data_[Lu8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9427] _cell_length_b [4.8256] _cell_length_c [8.7086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Lu2Au] _chemical_formula_sum '[Lu8 Au4]' _cell_volume [291.7614] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0174 0.7500 0.3216 1 Lu Lu1 4 0.1485 0.7500 0.9229 1 Au Au2 4 0.2412 0.7500 0.6017 1 ]
agm005515054
AsCd2
data_[Cd8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1288] _cell_length_b [4.3398] _cell_length_c [7.3254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cd2As] _chemical_formula_sum '[Cd8 As4]' _cell_volume [290.2132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0036 0.7500 0.1678 1 Cd Cd1 4 0.1315 0.2500 0.4684 1 As As2 4 0.2025 0.2500 0.1072 1 ]
oqmd-8130302
AuNi4P2
data_[Ni8P4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.1448] _cell_length_b [7.1448] _cell_length_c [3.4621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ni4P2Au] _chemical_formula_sum '[Ni8 P4 Au2]' _cell_volume [176.7332] _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 [ Ni Ni0 8 0.0537 0.6868 0.5000 1 P P1 4 0.2483 0.7517 0.0000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
agm003104951
N3SrW
data_[Sr16W16N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.6074] _cell_length_b [10.6074] _cell_length_c [10.6074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SrWN3] _chemical_formula_sum '[Sr16 W16 N48]' _cell_volume [1193.5164] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.1250 0.1250 0.6250 1 W W1 16 0.1250 0.1250 0.1250 1 N N2 48 0.0000 0.0000 0.1935 1 ]
oqmd-8995270
GdKS3Ti
data_[K4Gd4Ti4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0743] _cell_length_b [14.3512] _cell_length_c [10.6747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KGdTiS3] _chemical_formula_sum '[K4 Gd4 Ti4 S12]' _cell_volume [624.1595] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2430 0.7500 1 Gd Gd1 4 0.0000 0.5000 0.0000 1 Ti Ti2 4 0.0000 0.0293 0.2500 1 S S3 8 0.0000 0.1224 0.0693 1 S S4 4 0.0000 0.4404 0.2500 1 ]
agm2000044304
CeI4
data_[Ce2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6mm] _cell_length_a [12.1676] _cell_length_b [12.1676] _cell_length_c [18.9094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [183] _chemical_formula_structural [CeI4] _chemical_formula_sum '[Ce2 I8]' _cell_volume [2424.4607] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.3333 0.6667 0.5015 1 I I1 6 0.2046 0.4093 0.4479 1 I I2 2 0.3333 0.6667 0.6547 1 ]
agm003099914
MgMnRh
data_[Mg2Mn2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5830] _cell_length_b [4.5830] _cell_length_c [9.0463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MgMnRh] _chemical_formula_sum '[Mg2 Mn2 Rh2]' _cell_volume [164.5502] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.2500 1 Mn Mn1 2 0.0000 0.0000 0.2500 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
agm004645055
ErNa3Sc2Te6
data_[Na6Er2Sc4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4360] _cell_length_b [12.8823] _cell_length_c [7.9375] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2356] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Er(ScTe3)2] _chemical_formula_sum '[Na6 Er2 Sc4 Te12]' _cell_volume [722.1664] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1633 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Er Er2 2 0.0000 0.0000 0.0000 1 Sc Sc3 4 0.0000 0.3327 0.0000 1 Te Te4 8 0.2463 0.1715 0.2236 1 Te Te5 4 0.2311 0.5000 0.2230 1 ]
agm2000089820
Mg2PbTe3
data_[Mg4Te6Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.1661] _cell_length_b [13.1234] _cell_length_c [17.3118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mg2Te3Pb] _chemical_formula_sum '[Mg4 Te6 Pb2]' _cell_volume [1628.0749] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.4870 0.6619 0.5119 1 Te Te1 4 0.1214 0.3469 0.5589 1 Te Te2 2 0.1125 0.0000 0.4253 1 Pb Pb3 2 0.0460 0.5000 0.4332 1 ]
agm004570970
Ac2H2O6Pd
data_[Ac6H6Pd3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3126] _cell_length_b [5.3126] _cell_length_c [15.2513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2H2PdO6] _chemical_formula_sum '[Ac6 H6 Pd3 O18]' _cell_volume [372.7847] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.2354 1 H H1 6 0.0000 0.0000 0.4137 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0124 0.5062 0.2495 1 ]
agm001414368
AuUZn
data_[U1Zn1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.7766] _cell_length_b [4.7766] _cell_length_c [2.9854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [UZnAu] _chemical_formula_sum '[U1 Zn1 Au1]' _cell_volume [58.9886] _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 [ U U0 1 0.3333 0.6667 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.6667 0.3333 0.5000 1 ]
agm001908430
IrLiPbTi
data_[Li4Ti4Ir4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4170] _cell_length_b [6.4170] _cell_length_c [6.4170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTiIrPb] _chemical_formula_sum '[Li4 Ti4 Ir4 Pb4]' _cell_volume [264.2336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
agm003723141
CaLiPd3
data_[Li4Ca4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.2932] _cell_length_b [9.7379] _cell_length_c [5.9066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiCaPd3] _chemical_formula_sum '[Li4 Ca4 Pd12]' _cell_volume [361.9757] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.4286 0.2500 1 Ca Ca1 4 0.0000 0.2501 0.7500 1 Pd Pd2 8 0.2187 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.1875 0.2500 1 ]
agm001829373
Dy3N
data_[Dy3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1887] _cell_length_b [3.3219] _cell_length_c [8.9836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Dy3N] _chemical_formula_sum '[Dy3 N1]' _cell_volume [95.1599] _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 [ Dy Dy0 1 0.0000 0.5000 0.4682 1 Dy Dy1 1 0.5000 0.0000 0.7816 1 Dy Dy2 1 0.5000 0.5000 0.0890 1 N N3 1 0.0000 0.0000 0.9945 1 ]
agm004210250
AgFe3
data_[Fe3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8750] _cell_length_b [2.8750] _cell_length_c [6.5258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Fe3Ag] _chemical_formula_sum '[Fe3 Ag1]' _cell_volume [53.9412] _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 2 0.5000 0.5000 0.2879 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]
agm003846280
Al2PtSb
data_[Al8Sb4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6909] _cell_length_b [6.6909] _cell_length_c [6.6909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Al2SbPt] _chemical_formula_sum '[Al8 Sb4 Pt4]' _cell_volume [299.5420] _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 [ Al Al0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm004023282
PbRe2Ta
data_[Ta1Re2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0655] _cell_length_b [4.0800] _cell_length_c [6.0478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TaRe2Pb] _chemical_formula_sum '[Ta1 Re2 Pb1]' _cell_volume [75.6421] _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 [ Ta Ta0 1 0.5000 0.5000 0.0000 1 Re Re1 2 0.0000 0.0000 0.1961 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
agm003817577
LiMnTa2
data_[Li2Ta4Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.1524] _cell_length_b [4.5878] _cell_length_c [9.0981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiTa2Mn] _chemical_formula_sum '[Li2 Ta4 Mn2]' _cell_volume [131.5809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.2182 1 Mn Mn2 2 0.0000 0.5000 0.0000 1 ]
agm003454045
PmPu2S4
data_[Pm4Pu8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9104] _cell_length_b [13.0948] _cell_length_c [13.1777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm(PuS2)2] _chemical_formula_sum '[Pm4 Pu8 S16]' _cell_volume [674.7715] _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 0.3800 0.2500 1 Pu Pu1 8 0.0000 0.1322 0.0672 1 S S2 8 0.0000 0.2265 0.6229 1 S S3 4 0.0000 0.0332 0.2500 1 S S4 4 0.0000 0.5000 0.0000 1 ]
agm001930668
Ga2PtSn
data_[Ga6Sn3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2817] _cell_length_b [3.2817] _cell_length_c [26.9019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ga2SnPt] _chemical_formula_sum '[Ga6 Sn3 Pt3]' _cell_volume [250.9122] _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 [ Ga Ga0 6 0.0000 0.0000 0.1025 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 Pt Pt2 3 -0.0000 -0.0000 0.5000 1 ]
agm005769382
ErPd6Tl
data_[Er1Tl1Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7757] _cell_length_b [5.7757] _cell_length_c [4.1213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErTlPd6] _chemical_formula_sum '[Er1 Tl1 Pd6]' _cell_volume [137.4829] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Pd Pd2 4 0.2499 0.2499 0.0000 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 ]
agm001942845
Er2NiSe
data_[Er6Ni3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8641] _cell_length_b [3.8641] _cell_length_c [20.9114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2NiSe] _chemical_formula_sum '[Er6 Ni3 Se3]' _cell_volume [270.4093] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0000 0.0000 0.2582 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]
oqmd-7857608
Ce2Yb
data_[Yb4Ce8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ce 1.1200 1.8500 1.0800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9867] _cell_length_b [7.9867] _cell_length_c [7.9867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbCe2] _chemical_formula_sum '[Yb4 Ce8]' _cell_volume [509.4490] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Ce Ce1 8 0.2500 0.2500 0.2500 1 ]
agm001505850
CsHfIn2Zn
data_[Cs1Hf1Zn1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6583] _cell_length_b [5.6583] _cell_length_c [6.9276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsHfZnIn2] _chemical_formula_sum '[Cs1 Hf1 Zn1 In2]' _cell_volume [221.7944] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 In In3 2 0.0000 0.5000 0.0000 1 ]
agm002412698
BGaTl3
data_[Tl3Ga1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4547] _cell_length_b [5.4547] _cell_length_c [5.4547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Tl3GaB] _chemical_formula_sum '[Tl3 Ga1 B1]' _cell_volume [162.3001] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 B B2 1 0.5000 0.5000 0.5000 1 ]
agm001275670
BiPmSm
data_[Pm1Sm1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.3336] _cell_length_b [5.3336] _cell_length_c [4.0086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PmSmBi] _chemical_formula_sum '[Pm1 Sm1 Bi1]' _cell_volume [98.7566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.9363 1 Sm Sm1 1 0.3333 0.6667 0.4046 1 Bi Bi2 1 0.6667 0.3333 0.6591 1 ]
agm006071611
CsHg7Tl5
data_[Cs2Tl10Hg14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.5680] _cell_length_b [11.1312] _cell_length_c [11.4858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CsTl5Hg7] _chemical_formula_sum '[Cs2 Tl10 Hg14]' _cell_volume [839.7304] _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 0.0000 0.0000 0.0010 1 Tl Tl1 8 0.2497 0.2398 0.2535 1 Tl Tl2 2 0.0000 0.5000 0.2520 1 Hg Hg3 4 0.0000 0.2808 0.4996 1 Hg Hg4 4 0.0000 0.3571 0.9967 1 Hg Hg5 2 0.0000 0.0000 0.3830 1 Hg Hg6 2 0.0000 0.0000 0.6576 1 Hg Hg7 2 0.0000 0.5000 0.6998 1 ]
agm002658091
CaTcV2
data_[Ca4V8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4786] _cell_length_b [6.4786] _cell_length_c [6.4786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaV2Tc] _chemical_formula_sum '[Ca4 V8 Tc4]' _cell_volume [271.9215] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 V V1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 ]
agm006078442
Br7GaTl4
data_[Tl8Ga2Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7337] _cell_length_b [5.3028] _cell_length_c [12.6610] _cell_angle_alpha [90.0000] _cell_angle_beta [130.3214] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl4GaBr7] _chemical_formula_sum '[Tl8 Ga2 Br14]' _cell_volume [958.9556] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1167 0.5000 0.7708 1 Tl Tl1 4 0.2479 0.5000 0.3643 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Br Br3 4 0.0478 0.0000 0.2194 1 Br Br4 4 0.1272 0.5000 0.5166 1 Br Br5 4 0.2426 0.0000 0.8686 1 Br Br6 2 0.0000 0.5000 0.0000 1 ]
agm004486057
F6ORb2Se
data_[Rb4Se2O2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.2758] _cell_length_b [6.2758] _cell_length_c [9.5970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2SeOF6] _chemical_formula_sum '[Rb4 Se2 O2 F12]' _cell_volume [377.9847] _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 0.5000 0.2500 1 Se Se1 2 0.0000 0.0000 0.0000 1 O O2 2 0.0000 0.0000 0.5000 1 F F3 8 0.2202 0.2202 0.0000 1 F F4 4 0.0000 0.0000 0.2040 1 ]
agm001675797
As2BGaSe
data_[Ga1B1As2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4278] _cell_length_b [4.4278] _cell_length_c [4.6766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaBAs2Se] _chemical_formula_sum '[Ga1 B1 As2 Se1]' _cell_volume [91.6875] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
agm2000015120
SZn
data_[Zn4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [8.1695] _cell_length_b [4.8466] _cell_length_c [17.7347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [ZnS] _chemical_formula_sum '[Zn4 S4]' _cell_volume [702.1863] _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 0.0000 0.5000 0.5000 1 Zn Zn1 2 0.2500 0.0000 0.4379 1 S S2 2 0.0000 0.0000 0.5000 1 S S3 2 0.2500 0.5000 0.4229 1 ]
agm002864997
Na2PbSc
data_[Na8Sc4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.9076] _cell_length_b [8.9076] _cell_length_c [5.9956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2ScPb] _chemical_formula_sum '[Na8 Sc4 Pb4]' _cell_volume [475.7263] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2292 0.2500 0.1250 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm005866342
Ac2Nd5Y
data_[Ac4Nd10Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3228] _cell_length_b [5.3228] _cell_length_c [21.0042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2Nd5Y] _chemical_formula_sum '[Ac4 Nd10 Y2]' _cell_volume [595.1015] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.2497 1 Nd Nd1 8 0.0000 0.5000 0.1193 1 Nd Nd2 2 0.0000 0.0000 0.5000 1 Y Y3 2 0.0000 0.0000 0.0000 1 ]
agm003387768
Er2Sb2Y
data_[Y4Er8Sb8] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9359] _cell_length_b [7.5154] _cell_length_c [8.0947] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6420] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Y(ErSb)2] _chemical_formula_sum '[Y4 Er8 Sb8]' _cell_volume [557.8661] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.3929 0.1866 0.9567 1 Er Er1 4 0.1055 0.1861 0.5442 1 Er Er2 4 0.2485 0.6247 0.7492 1 Sb Sb3 4 0.0880 0.5469 0.3393 1 Sb Sb4 4 0.4078 0.5489 0.1582 1 ]
agm001924466
GeMo2Sn
data_[Sn3Ge3Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0874] _cell_length_b [3.0874] _cell_length_c [25.2439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SnGeMo2] _chemical_formula_sum '[Sn3 Ge3 Mo6]' _cell_volume [208.3935] _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 [ Sn Sn0 3 -0.0000 -0.0000 0.5000 1 Ge Ge1 3 0.0000 0.0000 0.0000 1 Mo Mo2 6 0.0000 0.0000 0.2561 1 ]
agm004451652
BrZn
data_[Zn8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.4324] _cell_length_b [10.4324] _cell_length_c [5.1468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [ZnBr] _chemical_formula_sum '[Zn8 Br8]' _cell_volume [560.1577] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.0982 0.3102 0.5000 1 Br Br1 8 0.0908 0.2924 0.0000 1 ]
agm004851807
Dy2Pr4SmTm
data_[Pr4Sm1Dy2Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 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 [5.1695] _cell_length_b [5.1695] _cell_length_c [10.1312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr4SmDy2Tm] _chemical_formula_sum '[Pr4 Sm1 Dy2 Tm1]' _cell_volume [270.7403] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.2522 1 Sm Sm1 1 0.5000 0.5000 0.0000 1 Dy Dy2 1 0.0000 0.0000 0.0000 1 Dy Dy3 1 0.5000 0.5000 0.5000 1 Tm Tm4 1 0.0000 0.0000 0.5000 1 ]
agm003373568
Li5Pd5Y2
data_[Li10Y4Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2008] _cell_length_b [4.2677] _cell_length_c [9.3055] _cell_angle_alpha [90.0000] _cell_angle_beta [112.5468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5Y2Pd5] _chemical_formula_sum '[Li10 Y4 Pd10]' _cell_volume [410.8208] _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 [ Li Li0 4 0.1255 0.5000 0.2750 1 Li Li1 4 0.1476 0.5000 0.0096 1 Li Li2 2 0.0000 0.5000 0.5000 1 Y Y3 4 0.0810 0.0000 0.7493 1 Pd Pd4 4 0.1616 0.0000 0.4926 1 Pd Pd5 4 0.2495 0.5000 0.7562 1 Pd Pd6 2 0.0000 0.0000 0.0000 1 ]
agm001045213
LiUZn
data_[Li4U4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7360] _cell_length_b [2.7255] _cell_length_c [5.4270] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0055] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiUZn] _chemical_formula_sum '[Li4 U4 Zn4]' _cell_volume [224.8212] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2473 0.0000 0.7382 1 U U1 4 0.0644 0.0000 0.9105 1 Zn Zn2 4 0.1027 0.5000 0.4402 1 ]
agm005645740
Au2Cd3Rb8
data_[Rb16Cd6Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.6203] _cell_length_b [18.5649] _cell_length_c [6.5760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Rb8Cd3Au2] _chemical_formula_sum '[Rb16 Cd6 Au4]' _cell_volume [1296.5567] _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 8 0.2142 0.3768 0.5000 1 Rb Rb1 4 0.0000 0.1058 0.0000 1 Rb Rb2 4 0.0000 0.3095 0.0000 1 Cd Cd3 4 0.1417 0.5000 0.0000 1 Cd Cd4 2 0.0000 0.0000 0.5000 1 Au Au5 4 0.0000 0.2176 0.5000 1 ]
agm004214437
InRuTl2
data_[Tl4In2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.2165] _cell_length_b [4.3633] _cell_length_c [14.4897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tl2InRu] _chemical_formula_sum '[Tl4 In2 Ru2]' _cell_volume [203.3565] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.2014 1 Tl Tl1 2 0.5000 0.0000 0.5541 1 In In2 2 0.0000 0.0000 0.8813 1 Ru Ru3 2 0.5000 0.0000 0.3638 1 ]
agm005016221
CuGe2IrTm
data_[Tm2Cu2Ge4Ir2] 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 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1139] _cell_length_b [4.1139] _cell_length_c [10.2785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TmCuGe2Ir] _chemical_formula_sum '[Tm2 Cu2 Ge4 Ir2]' _cell_volume [173.9526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.0000 0.5000 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.3810 1 Ir Ir3 2 0.0000 0.5000 0.2500 1 ]
agm004732205
Na4PbTe8Tm3
data_[Na12Tm9Te24Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8396] _cell_length_b [8.8396] _cell_length_c [22.7887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4Tm3Te8Pb] _chemical_formula_sum '[Na12 Tm9 Te24 Pb3]' _cell_volume [1542.1155] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Na Na1 3 -0.0000 -0.0000 0.5000 1 Tm Tm2 9 0.0000 0.5000 0.0000 1 Te Te3 18 0.0114 0.5057 0.2561 1 Te Te4 6 0.0000 0.0000 0.2571 1 Pb Pb5 3 -0.0000 -0.0000 0.0000 1 ]
agm004379277
BeIrMg2
data_[Mg4Be2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.1282] _cell_length_b [4.6238] _cell_length_c [8.5531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mg2BeIr] _chemical_formula_sum '[Mg4 Be2 Ir2]' _cell_volume [123.7139] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.2510 1 Be Be1 2 0.0000 0.5000 0.0000 1 Ir Ir2 2 0.0000 0.5000 0.5000 1 ]
oqmd-9643551
Nb2Se4Ti
data_[Ti2Nb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9357] _cell_length_b [3.4851] _cell_length_c [6.3772] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti(NbSe2)2] _chemical_formula_sum '[Ti2 Nb4 Se8]' _cell_volume [280.5488] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.2432 0.5000 0.6772 1 Se Se2 4 0.1006 0.0000 0.4447 1 Se Se3 4 0.1367 0.5000 0.9739 1 ]
agm001014196
PaRuSe
data_[Pa2Ru2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.8916] _cell_length_b [5.5704] _cell_length_c [6.1588] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1552] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PaRuSe] _chemical_formula_sum '[Pa2 Ru2 Se2]' _cell_volume [128.2367] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.3866 0.2500 0.2724 1 Ru Ru1 2 0.1107 0.2500 0.5630 1 Se Se2 2 0.2972 0.7500 0.1039 1 ]
agm005042541
CoGe3MnPr
data_[Pr4Mn4Co4Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0794] _cell_length_b [11.1059] _cell_length_c [6.8345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrMnCoGe3] _chemical_formula_sum '[Pr4 Mn4 Co4 Ge12]' _cell_volume [461.4442] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.2516 0.7500 1 Mn Mn1 4 0.0000 0.0440 0.2500 1 Co Co2 4 0.0000 0.4448 0.2500 1 Ge Ge3 8 0.2350 0.5000 0.0000 1 Ge Ge4 4 0.0000 0.2468 0.2500 1 ]
agm004132032
IrMg2Tl
data_[Mg8Tl4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6553] _cell_length_b [6.6553] _cell_length_c [6.6553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg2TlIr] _chemical_formula_sum '[Mg8 Tl4 Ir4]' _cell_volume [294.7798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
agm002961023
Be2Mn2Tc
data_[Mn4Be4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1244] _cell_length_b [6.1244] _cell_length_c [2.8011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn2Be2Tc] _chemical_formula_sum '[Mn4 Be4 Tc2]' _cell_volume [105.0642] _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 0.1710 0.6710 0.5000 1 Be Be1 4 0.1226 0.3774 0.0000 1 Tc Tc2 2 0.0000 0.0000 0.0000 1 ]
agm003101467
MgPtSe
data_[Mg4Pt4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8152] _cell_length_b [7.7855] _cell_length_c [8.2428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MgPtSe] _chemical_formula_sum '[Mg4 Pt4 Se4]' _cell_volume [244.8355] _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 0.5000 0.2322 0.3896 1 Pt Pt1 2 0.0000 0.0000 0.9205 1 Pt Pt2 2 0.5000 0.0000 0.6928 1 Se Se3 2 0.0000 0.0000 0.4867 1 Se Se4 2 0.5000 0.0000 0.1249 1 ]
oqmd-7761476
CClY2
data_[Y6C3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6676] _cell_length_b [3.6676] _cell_length_c [20.2769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2CCl] _chemical_formula_sum '[Y6 C3 Cl3]' _cell_volume [236.2040] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.2294 1 C C1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.0000 1 ]
agm004445461
CuSr
data_[Sr8Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.0428] _cell_length_b [7.7743] _cell_length_c [10.4096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [SrCu] _chemical_formula_sum '[Sr8 Cu8]' _cell_volume [489.0221] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.1293 0.6865 0.1269 1 Cu Cu1 8 0.1270 0.5312 0.4114 1 ]
agm002866993
ILa2Nb
data_[La8Nb4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.7121] _cell_length_b [7.7121] _cell_length_c [9.3289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [La2NbI] _chemical_formula_sum '[La8 Nb4 I4]' _cell_volume [554.8513] _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 0.1659 0.2500 0.6250 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
agm005498320
InPt3
data_[In2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.1791] _cell_length_b [5.1791] _cell_length_c [5.1791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [InPt3] _chemical_formula_sum '[In2 Pt6]' _cell_volume [138.9154] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.0000 1 Pt Pt1 6 0.0000 0.2500 0.5000 1 ]
oqmd-3744838
BiNORh
data_[Bi4Rh4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 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 [5.5543] _cell_length_b [8.3605] _cell_length_c [5.2113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [BiRhNO] _chemical_formula_sum '[Bi4 Rh4 N4 O4]' _cell_volume [241.9944] _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 0.0109 0.8308 0.8825 1 Rh Rh1 4 0.1047 0.4744 0.0745 1 N N2 4 0.1151 0.3631 0.7395 1 O O3 4 0.1399 0.9271 0.5059 1 ]
agm002876792
BaHg2P
data_[Ba4Hg8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.6310] _cell_length_b [8.6310] _cell_length_c [6.4348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BaHg2P] _chemical_formula_sum '[Ba4 Hg8 P4]' _cell_volume [479.3545] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Hg Hg1 8 0.1784 0.7500 0.6250 1 P P2 4 0.0000 0.0000 0.5000 1 ]
agm003828967
AgK2Mn
data_[K4Mn2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9219] _cell_length_b [5.9617] _cell_length_c [12.2084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [K2MnAg] _chemical_formula_sum '[K4 Mn2 Ag2]' _cell_volume [285.4479] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.9657 1 K K1 2 0.0000 0.5000 0.7674 1 Mn Mn2 2 0.0000 0.0000 0.5592 1 Ag Ag3 2 0.0000 0.5000 0.2078 1 ]
oqmd-3702569
CsMgSr
data_[Cs4Sr4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0638] _cell_length_b [9.0638] _cell_length_c [9.0638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsSrMg] _chemical_formula_sum '[Cs4 Sr4 Mg4]' _cell_volume [744.6081] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 ]
agm005865186
GeSi3V12
data_[V12Si3Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.7184] _cell_length_b [4.7233] _cell_length_c [9.4036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [V12Si3Ge] _chemical_formula_sum '[V12 Si3 Ge1]' _cell_volume [209.5713] _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 [ V V0 4 0.0000 0.2544 0.2461 1 V V1 2 0.2482 0.5000 0.0000 1 V V2 2 0.2559 0.5000 0.5000 1 V V3 2 0.5000 0.0000 0.1257 1 V V4 2 0.5000 0.0000 0.3718 1 Si Si5 2 0.5000 0.5000 0.2497 1 Si Si6 1 0.0000 0.0000 0.0000 1 Ge Ge7 1 0.0000 0.0000 0.5000 1 ]
agm003065998
GaRbSn
data_[Rb4Ga4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2664] _cell_length_b [4.4821] _cell_length_c [6.7320] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3180] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbGaSn] _chemical_formula_sum '[Rb4 Ga4 Sn4]' _cell_volume [450.0380] _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 0.0965 0.0000 0.8093 1 Ga Ga1 4 0.2287 0.0000 0.3722 1 Sn Sn2 4 0.1179 0.5000 0.2996 1 ]
agm003887907
AuNiY2
data_[Y2Ni1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0218] _cell_length_b [4.0218] _cell_length_c [5.9292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2NiAu] _chemical_formula_sum '[Y2 Ni1 Au1]' _cell_volume [95.9058] _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 0.9129 1 Y Y1 1 0.5000 0.5000 0.3190 1 Ni Ni2 1 0.5000 0.5000 0.8409 1 Au Au3 1 0.0000 0.0000 0.4272 1 ]
agm003780693
Ba2InW
data_[Ba6In3W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4730] _cell_length_b [3.4730] _cell_length_c [35.0677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2InW] _chemical_formula_sum '[Ba6 In3 W3]' _cell_volume [366.3121] _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 [ Ba Ba0 6 0.0000 0.0000 0.2430 1 In In1 3 0.0000 0.0000 0.0000 1 W W2 3 -0.0000 -0.0000 0.5000 1 ]
oqmd-5508779
AsBIrO
data_[B2As2Ir2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [2.9003] _cell_length_b [8.2784] _cell_length_c [4.4818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [BAsIrO] _chemical_formula_sum '[B2 As2 Ir2 O2]' _cell_volume [107.6069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.5000 0.4204 0.0219 1 As As1 2 0.0000 0.2192 0.9507 1 Ir Ir2 2 0.0000 0.0813 0.4604 1 O O3 2 0.5000 0.4561 0.3210 1 ]
agm005923458
Ho3PuRu4
data_[Ho6Pu2Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7742] _cell_length_b [4.7742] _cell_length_c [13.5609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho3PuRu4] _chemical_formula_sum '[Ho6 Pu2 Ru8]' _cell_volume [309.0905] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.2484 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Pu Pu2 2 0.0000 0.0000 0.5000 1 Ru Ru3 8 0.0000 0.5000 0.1195 1 ]
agm002740120
Si2SrTc
data_[Sr4Si8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5854] _cell_length_b [6.5854] _cell_length_c [6.5854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrSi2Tc] _chemical_formula_sum '[Sr4 Si8 Tc4]' _cell_volume [285.5934] _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 0.0000 0.0000 1 Si Si1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 ]
agm002241760
Fe2SiYb
data_[Yb2Fe4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0445] _cell_length_b [4.0445] _cell_length_c [9.8157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YbFe2Si] _chemical_formula_sum '[Yb2 Fe4 Si2]' _cell_volume [139.0526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.3333 0.6667 0.2500 1 Fe Fe1 4 0.3333 0.6667 0.5349 1 Si Si2 2 0.0000 0.0000 0.0000 1 ]
agm003380123
Pm3Sm4Tm4
data_[Pm6Sm8Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [10.6658] _cell_length_b [5.7028] _cell_length_c [12.0329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Pm3(SmTm)4] _chemical_formula_sum '[Pm6 Sm8 Tm8]' _cell_volume [731.8974] _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 0.2896 0.0000 0.4103 1 Pm Pm1 2 0.0000 0.0000 0.2537 1 Sm Sm2 4 0.2122 0.0000 0.7519 1 Sm Sm3 2 0.0000 0.0000 0.9595 1 Sm Sm4 2 0.5000 0.0000 0.8847 1 Tm Tm5 4 0.3017 0.0000 0.1042 1 Tm Tm6 2 0.0000 0.0000 0.5557 1 Tm Tm7 2 0.5000 0.0000 0.6121 1 ]
agm001619167
La2LiOSn
data_[Li1La2Sn1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0428] _cell_length_b [5.0428] _cell_length_c [4.5245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLa2SnO] _chemical_formula_sum '[Li1 La2 Sn1 O1]' _cell_volume [115.0589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm005745297
In11Pm9Sm4
data_[Pm18Sm8In22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [18.0940] _cell_length_b [21.4352] _cell_length_c [3.5603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm9Sm4In11] _chemical_formula_sum '[Pm18 Sm8 In22]' _cell_volume [1380.8487] _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 8 0.1170 0.2605 0.5000 1 Pm Pm1 8 0.1187 0.0890 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Sm Sm3 8 0.1543 0.4164 0.5000 1 In In4 8 0.2419 0.1768 0.0000 1 In In5 4 0.0000 0.1717 0.0000 1 In In6 4 0.0000 0.3628 0.0000 1 In In7 4 0.2320 0.0000 0.0000 1 In In8 2 0.0000 0.0000 0.0000 1 ]