# generated using pymatgen data_CaCuBiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66347000 _cell_length_b 11.18275100 _cell_length_c 15.79529700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuBiO5 _chemical_formula_sum 'Ca8 Cu8 Bi8 O40' _cell_volume 1000.36630601 _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 Ca Ca0 1 0.51035600 0.35858100 0.55402600 1.0 Ca Ca1 1 0.01035600 0.14141900 0.55402600 1.0 Ca Ca2 1 0.01035600 0.64141900 0.94597400 1.0 Ca Ca3 1 0.98964400 0.35858100 0.05402600 1.0 Ca Ca4 1 0.48964400 0.14141900 0.05402600 1.0 Ca Ca5 1 0.98964400 0.85858100 0.44597400 1.0 Ca Ca6 1 0.48964400 0.64141900 0.44597400 1.0 Ca Ca7 1 0.51035600 0.85858100 0.94597400 1.0 Cu Cu8 1 0.98071900 0.40410500 0.40386100 1.0 Cu Cu9 1 0.51928100 0.90410500 0.59613900 1.0 Cu Cu10 1 0.01928100 0.59589500 0.59613900 1.0 Cu Cu11 1 0.48071900 0.09589500 0.40386100 1.0 Cu Cu12 1 0.01928100 0.09589500 0.90386100 1.0 Cu Cu13 1 0.98071900 0.90410500 0.09613900 1.0 Cu Cu14 1 0.51928100 0.40410500 0.90386100 1.0 Cu Cu15 1 0.48071900 0.59589500 0.09613900 1.0 Bi Bi16 1 0.93886700 0.84355000 0.76634000 1.0 Bi Bi17 1 0.06113300 0.15645000 0.23366000 1.0 Bi Bi18 1 0.56113300 0.34355000 0.23366000 1.0 Bi Bi19 1 0.06113300 0.65645000 0.26634000 1.0 Bi Bi20 1 0.43886700 0.15645000 0.73366000 1.0 Bi Bi21 1 0.43886700 0.65645000 0.76634000 1.0 Bi Bi22 1 0.56113300 0.84355000 0.26634000 1.0 Bi Bi23 1 0.93886700 0.34355000 0.73366000 1.0 O O24 1 0.91867300 0.32235800 0.29937300 1.0 O O25 1 0.30776400 0.04407400 0.93574400 1.0 O O26 1 0.19223600 0.54407400 0.06425600 1.0 O O27 1 0.23601900 0.77460300 0.84646900 1.0 O O28 1 0.26398100 0.27460300 0.15353100 1.0 O O29 1 0.91867300 0.82235800 0.20062700 1.0 O O30 1 0.26398100 0.77460300 0.34646900 1.0 O O31 1 0.58132700 0.82235800 0.70062700 1.0 O O32 1 0.30776400 0.54407400 0.56425600 1.0 O O33 1 0.08132700 0.67764200 0.70062700 1.0 O O34 1 0.58132700 0.32235800 0.79937300 1.0 O O35 1 0.64445700 0.18314800 0.47872400 1.0 O O36 1 0.80776400 0.95592600 0.56425600 1.0 O O37 1 0.76398100 0.72539700 0.34646900 1.0 O O38 1 0.18063900 0.02819500 0.13358100 1.0 O O39 1 0.80776400 0.45592600 0.93574400 1.0 O O40 1 0.08132700 0.17764200 0.79937300 1.0 O O41 1 0.73601900 0.22539700 0.65353100 1.0 O O42 1 0.14445700 0.81685200 0.02127600 1.0 O O43 1 0.19223600 0.04407400 0.43574400 1.0 O O44 1 0.35554300 0.81685200 0.52127600 1.0 O O45 1 0.81936100 0.97180500 0.86641900 1.0 O O46 1 0.76398100 0.22539700 0.15353100 1.0 O O47 1 0.68063900 0.97180500 0.36641900 1.0 O O48 1 0.35554300 0.31685200 0.97872400 1.0 O O49 1 0.14445700 0.31685200 0.47872400 1.0 O O50 1 0.69223600 0.45592600 0.43574400 1.0 O O51 1 0.69223600 0.95592600 0.06425600 1.0 O O52 1 0.68063900 0.47180500 0.13358100 1.0 O O53 1 0.85554300 0.68314800 0.52127600 1.0 O O54 1 0.85554300 0.18314800 0.97872400 1.0 O O55 1 0.64445700 0.68314800 0.02127600 1.0 O O56 1 0.81936100 0.47180500 0.63358100 1.0 O O57 1 0.73601900 0.72539700 0.84646900 1.0 O O58 1 0.23601900 0.27460300 0.65353100 1.0 O O59 1 0.18063900 0.52819500 0.36641900 1.0 O O60 1 0.31936100 0.52819500 0.86641900 1.0 O O61 1 0.41867300 0.17764200 0.29937300 1.0 O O62 1 0.31936100 0.02819500 0.63358100 1.0 O O63 1 0.41867300 0.67764200 0.20062700 1.0