# generated using pymatgen data_CaCuBi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.14798600 _cell_length_b 10.40008700 _cell_length_c 11.53457772 _cell_angle_alpha 83.53966536 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuBi2O7 _chemical_formula_sum 'Ca6 Cu6 Bi12 O42' _cell_volume 1090.42950557 _cell_formula_units_Z 6 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 0.47566200 0.82532100 0.58314000 1.0 Ca Ca1 1 0.96609300 0.50000000 0.75000000 1.0 Ca Ca2 1 0.47566200 0.17467900 0.91686000 1.0 Ca Ca3 1 0.03390700 0.50000000 0.25000000 1.0 Ca Ca4 1 0.52433800 0.17467900 0.41686000 1.0 Ca Ca5 1 0.52433800 0.82532100 0.08314000 1.0 Cu Cu6 1 0.90096800 0.21663900 0.40845900 1.0 Cu Cu7 1 0.09903200 0.78336100 0.59154100 1.0 Cu Cu8 1 0.40262600 0.50000000 0.25000000 1.0 Cu Cu9 1 0.90096800 0.78336100 0.09154100 1.0 Cu Cu10 1 0.59737400 0.50000000 0.75000000 1.0 Cu Cu11 1 0.09903200 0.21663900 0.90845900 1.0 Bi Bi12 1 0.18503700 0.81517900 0.31216200 1.0 Bi Bi13 1 0.77471600 0.85728900 0.38109100 1.0 Bi Bi14 1 0.22528400 0.85728900 0.88109100 1.0 Bi Bi15 1 0.81496300 0.81517900 0.81216200 1.0 Bi Bi16 1 0.30153800 0.50551900 0.97478000 1.0 Bi Bi17 1 0.77471600 0.14271100 0.11890900 1.0 Bi Bi18 1 0.69846200 0.50551900 0.47478000 1.0 Bi Bi19 1 0.22528400 0.14271100 0.61890900 1.0 Bi Bi20 1 0.30153800 0.49448100 0.52522000 1.0 Bi Bi21 1 0.69846200 0.49448100 0.02522000 1.0 Bi Bi22 1 0.81496300 0.18482100 0.68783800 1.0 Bi Bi23 1 0.18503700 0.18482100 0.18783800 1.0 O O24 1 0.74647300 0.74644700 0.99464400 1.0 O O25 1 0.76859100 0.15332600 0.30198600 1.0 O O26 1 0.89800900 0.00000000 0.75000000 1.0 O O27 1 0.88822700 0.46746800 0.10679600 1.0 O O28 1 0.37464300 0.03419100 0.53919700 1.0 O O29 1 0.94662200 0.72598200 0.69462700 1.0 O O30 1 0.35409900 0.70466000 0.96177100 1.0 O O31 1 0.11177300 0.46746800 0.60679600 1.0 O O32 1 0.74528500 0.54751300 0.84778500 1.0 O O33 1 0.37464300 0.96580900 0.96080300 1.0 O O34 1 0.74528500 0.45248700 0.65221500 1.0 O O35 1 0.47938300 0.44104400 0.88006500 1.0 O O36 1 0.99561600 0.16833200 0.05164200 1.0 O O37 1 0.05337800 0.72598200 0.19462700 1.0 O O38 1 0.64590100 0.29534000 0.03822900 1.0 O O39 1 0.35409900 0.29534000 0.53822900 1.0 O O40 1 0.94662200 0.27401800 0.80537300 1.0 O O41 1 0.62535700 0.96580900 0.46080300 1.0 O O42 1 0.25352700 0.74644700 0.49464400 1.0 O O43 1 0.52061700 0.55895600 0.11993500 1.0 O O44 1 0.38822900 0.18622200 0.25382400 1.0 O O45 1 0.25471500 0.45248700 0.15221500 1.0 O O46 1 0.00438400 0.16833200 0.55164200 1.0 O O47 1 0.25471500 0.54751300 0.34778500 1.0 O O48 1 0.88822700 0.53253200 0.39320400 1.0 O O49 1 0.52061700 0.44104400 0.38006500 1.0 O O50 1 0.11177300 0.53253200 0.89320400 1.0 O O51 1 0.61177100 0.18622200 0.75382400 1.0 O O52 1 0.61177100 0.81377800 0.74617600 1.0 O O53 1 0.00438400 0.83166800 0.94835800 1.0 O O54 1 0.05337800 0.27401800 0.30537300 1.0 O O55 1 0.74647300 0.25355300 0.50535600 1.0 O O56 1 0.10199100 0.00000000 0.25000000 1.0 O O57 1 0.23140900 0.15332600 0.80198600 1.0 O O58 1 0.62535700 0.03419100 0.03919700 1.0 O O59 1 0.99561600 0.83166800 0.44835800 1.0 O O60 1 0.25352700 0.25355300 0.00535600 1.0 O O61 1 0.76859100 0.84667400 0.19801400 1.0 O O62 1 0.47938300 0.55895600 0.61993500 1.0 O O63 1 0.64590100 0.70466000 0.46177100 1.0 O O64 1 0.23140900 0.84667400 0.69801400 1.0 O O65 1 0.38822900 0.81377800 0.24617600 1.0