# generated using pymatgen data_CaNiBiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61103500 _cell_length_b 11.05109200 _cell_length_c 15.59858200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNiBiO5 _chemical_formula_sum 'Ca8 Ni8 Bi8 O40' _cell_volume 967.23787097 _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 0.51250800 0.35925800 0.55104000 1.0 Ca Ca1 1 0.01250800 0.14074200 0.55104000 1.0 Ca Ca2 1 0.01250800 0.64074200 0.94896000 1.0 Ca Ca3 1 0.98749200 0.35925800 0.05104000 1.0 Ca Ca4 1 0.48749200 0.14074200 0.05104000 1.0 Ca Ca5 1 0.98749200 0.85925800 0.44896000 1.0 Ca Ca6 1 0.48749200 0.64074200 0.44896000 1.0 Ca Ca7 1 0.51250800 0.85925800 0.94896000 1.0 Ni Ni8 1 0.98885200 0.40468400 0.40426000 1.0 Ni Ni9 1 0.51114800 0.90468400 0.59574000 1.0 Ni Ni10 1 0.01114800 0.59531600 0.59574000 1.0 Ni Ni11 1 0.48885200 0.09531600 0.40426000 1.0 Ni Ni12 1 0.01114800 0.09531600 0.90426000 1.0 Ni Ni13 1 0.98885200 0.90468400 0.09574000 1.0 Ni Ni14 1 0.51114800 0.40468400 0.90426000 1.0 Ni Ni15 1 0.48885200 0.59531600 0.09574000 1.0 Bi Bi16 1 0.93343100 0.84150400 0.76484900 1.0 Bi Bi17 1 0.06656900 0.15849600 0.23515100 1.0 Bi Bi18 1 0.56656900 0.34150400 0.23515100 1.0 Bi Bi19 1 0.06656900 0.65849600 0.26484900 1.0 Bi Bi20 1 0.43343100 0.15849600 0.73515100 1.0 Bi Bi21 1 0.43343100 0.65849600 0.76484900 1.0 Bi Bi22 1 0.56656900 0.84150400 0.26484900 1.0 Bi Bi23 1 0.93343100 0.34150400 0.73515100 1.0 O O24 1 0.90094500 0.30818100 0.30767600 1.0 O O25 1 0.29518400 0.03952700 0.93623000 1.0 O O26 1 0.20481600 0.53952700 0.06377000 1.0 O O27 1 0.23682100 0.78105600 0.84474400 1.0 O O28 1 0.26317800 0.28105600 0.15525600 1.0 O O29 1 0.90094500 0.80818100 0.19232400 1.0 O O30 1 0.26317800 0.78105600 0.34474400 1.0 O O31 1 0.59905500 0.80818100 0.69232400 1.0 O O32 1 0.29518400 0.53952700 0.56377000 1.0 O O33 1 0.09905500 0.69181900 0.69232400 1.0 O O34 1 0.59905500 0.30818100 0.80767600 1.0 O O35 1 0.65195400 0.18179400 0.47883700 1.0 O O36 1 0.79518400 0.96047300 0.56377000 1.0 O O37 1 0.76317800 0.71894400 0.34474400 1.0 O O38 1 0.19380200 0.01721300 0.15084300 1.0 O O39 1 0.79518400 0.46047300 0.93623000 1.0 O O40 1 0.09905500 0.19181900 0.80767600 1.0 O O41 1 0.73682200 0.21894400 0.65525600 1.0 O O42 1 0.15195400 0.81820600 0.02116300 1.0 O O43 1 0.20481600 0.03952700 0.43623000 1.0 O O44 1 0.34804600 0.81820600 0.52116300 1.0 O O45 1 0.80619800 0.98278700 0.84915700 1.0 O O46 1 0.76317800 0.21894400 0.15525600 1.0 O O47 1 0.69380200 0.98278700 0.34915700 1.0 O O48 1 0.34804600 0.31820600 0.97883700 1.0 O O49 1 0.15195400 0.31820600 0.47883700 1.0 O O50 1 0.70481600 0.46047300 0.43623000 1.0 O O51 1 0.70481600 0.96047300 0.06377000 1.0 O O52 1 0.69380200 0.48278700 0.15084300 1.0 O O53 1 0.84804600 0.68179400 0.52116300 1.0 O O54 1 0.84804600 0.18179400 0.97883700 1.0 O O55 1 0.65195400 0.68179400 0.02116300 1.0 O O56 1 0.80619800 0.48278700 0.65084300 1.0 O O57 1 0.73682200 0.71894400 0.84474400 1.0 O O58 1 0.23682100 0.28105600 0.65525600 1.0 O O59 1 0.19380200 0.51721300 0.34915700 1.0 O O60 1 0.30619800 0.51721300 0.84915700 1.0 O O61 1 0.40094500 0.19181900 0.30767600 1.0 O O62 1 0.30619800 0.01721300 0.65084300 1.0 O O63 1 0.40094500 0.69181900 0.19232400 1.0