# generated using pymatgen data_Ba5Si2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.72450602 _cell_length_b 8.72450602 _cell_length_c 17.10109694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Si2Pb _chemical_formula_sum 'Ba20 Si8 Pb4' _cell_volume 1301.68428687 _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 1 0.30959897 0.67315064 0.11511649 1.0 Ba Ba1 1 0.17315064 0.19040103 0.11511649 1.0 Ba Ba2 1 0.50000000 0.00000000 0.73145129 1.0 Ba Ba3 1 0.32684936 0.69040103 0.38488351 1.0 Ba Ba4 1 0.67315064 0.69040103 0.88488351 1.0 Ba Ba5 1 0.19040103 0.17315064 0.38488351 1.0 Ba Ba6 1 0.67315064 0.30959897 0.38488351 1.0 Ba Ba7 1 0.17315064 0.80959897 0.61511649 1.0 Ba Ba8 1 0.32684936 0.30959897 0.88488351 1.0 Ba Ba9 1 0.19040103 0.82684936 0.88488351 1.0 Ba Ba10 1 0.50000000 0.00000000 0.23145129 1.0 Ba Ba11 1 0.82684936 0.19040103 0.61511649 1.0 Ba Ba12 1 0.30959897 0.32684936 0.61511649 1.0 Ba Ba13 1 0.80959897 0.82684936 0.38488351 1.0 Ba Ba14 1 0.80959897 0.17315064 0.88488351 1.0 Ba Ba15 1 0.82684936 0.80959897 0.11511649 1.0 Ba Ba16 1 0.00000000 0.50000000 0.26854871 1.0 Ba Ba17 1 0.00000000 0.50000000 0.76854871 1.0 Ba Ba18 1 0.69040103 0.32684936 0.11511649 1.0 Ba Ba19 1 0.69040103 0.67315064 0.61511649 1.0 Si Si20 1 0.10091771 0.10091771 0.75000000 1.0 Si Si21 1 0.39908229 0.60091771 0.75000000 1.0 Si Si22 1 0.60091771 0.60091771 0.25000000 1.0 Si Si23 1 0.10091771 0.89908229 0.25000000 1.0 Si Si24 1 0.60091771 0.39908229 0.75000000 1.0 Si Si25 1 0.89908229 0.89908229 0.75000000 1.0 Si Si26 1 0.39908229 0.39908229 0.25000000 1.0 Si Si27 1 0.89908229 0.10091771 0.25000000 1.0 Pb Pb28 1 0.00000000 0.50000000 0.99324911 1.0 Pb Pb29 1 0.50000000 0.00000000 0.00675089 1.0 Pb Pb30 1 0.50000000 0.00000000 0.50675089 1.0 Pb Pb31 1 0.00000000 0.50000000 0.49324911 1.0