# generated using pymatgen data_CuPb2(BrO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78513334 _cell_length_b 7.78513334 _cell_length_c 12.33093500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 88.44764251 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPb2(BrO)2 _chemical_formula_sum 'Cu4 Pb8 Br8 O8' _cell_volume 747.08273256 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.12500000 0.62500000 0.41749000 1.0 Cu Cu1 1 0.62500000 0.12500000 0.41749000 1.0 Cu Cu2 1 0.37500000 0.87500000 0.58251000 1.0 Cu Cu3 1 0.87500000 0.37500000 0.58251000 1.0 Pb Pb4 1 0.37500000 0.37500000 0.10174800 1.0 Pb Pb5 1 0.37500000 0.87500000 0.10247300 1.0 Pb Pb6 1 0.87500000 0.37500000 0.10247300 1.0 Pb Pb7 1 0.87500000 0.87500000 0.10174800 1.0 Pb Pb8 1 0.12500000 0.12500000 0.89825200 1.0 Pb Pb9 1 0.12500000 0.62500000 0.89752700 1.0 Pb Pb10 1 0.62500000 0.12500000 0.89752700 1.0 Pb Pb11 1 0.62500000 0.62500000 0.89825200 1.0 Br Br12 1 0.37500000 0.37500000 0.37770700 1.0 Br Br13 1 0.37500000 0.87500000 0.38854500 1.0 Br Br14 1 0.87500000 0.37500000 0.38854500 1.0 Br Br15 1 0.87500000 0.87500000 0.37770700 1.0 Br Br16 1 0.12500000 0.12500000 0.62229300 1.0 Br Br17 1 0.12500000 0.62500000 0.61145500 1.0 Br Br18 1 0.62500000 0.12500000 0.61145500 1.0 Br Br19 1 0.62500000 0.62500000 0.62229300 1.0 O O20 1 0.37498600 0.12501400 0.00000000 1.0 O O21 1 0.37501400 0.62498600 0.00000000 1.0 O O22 1 0.87501400 0.12498600 0.00000000 1.0 O O23 1 0.87498600 0.62501400 0.00000000 1.0 O O24 1 0.12501400 0.37498600 0.00000000 1.0 O O25 1 0.12498600 0.87501400 0.00000000 1.0 O O26 1 0.62498600 0.37501400 0.00000000 1.0 O O27 1 0.62501400 0.87498600 0.00000000 1.0