# generated using pymatgen data_Ba16Bi16O45 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38581900 _cell_length_b 8.95474700 _cell_length_c 35.84885600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba16Bi16O45 _chemical_formula_sum 'Ba16 Bi16 O45' _cell_volume 1407.92436891 _cell_formula_units_Z 1 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 0.00000000 0.76029900 0.99595500 1.0 Ba Ba1 1 0.00000000 0.76735000 0.12648200 1.0 Ba Ba2 1 0.00000000 0.23970100 0.99595500 1.0 Ba Ba3 1 0.00000000 0.73235400 0.24862500 1.0 Ba Ba4 1 0.00000000 0.23265000 0.12648200 1.0 Ba Ba5 1 0.00000000 0.73721500 0.37903100 1.0 Ba Ba6 1 0.00000000 0.26764600 0.24862500 1.0 Ba Ba7 1 0.00000000 0.26278500 0.37903100 1.0 Ba Ba8 1 0.00000000 0.76140900 0.50053700 1.0 Ba Ba9 1 0.00000000 0.23859100 0.50053700 1.0 Ba Ba10 1 0.00000000 0.73762900 0.75273300 1.0 Ba Ba11 1 0.00000000 0.26237100 0.75273300 1.0 Ba Ba12 1 0.00000000 0.24925300 0.87436200 1.0 Ba Ba13 1 0.00000000 0.75074700 0.87436200 1.0 Ba Ba14 1 0.00000000 0.26405100 0.62213500 1.0 Ba Ba15 1 0.00000000 0.73594900 0.62213500 1.0 Bi Bi16 1 0.50000000 0.00000000 0.06209800 1.0 Bi Bi17 1 0.50000000 0.00000000 0.18844300 1.0 Bi Bi18 1 0.50000000 0.50000000 0.06217400 1.0 Bi Bi19 1 0.50000000 0.00000000 0.43730200 1.0 Bi Bi20 1 0.50000000 0.00000000 0.31277400 1.0 Bi Bi21 1 0.50000000 0.50000000 0.18650800 1.0 Bi Bi22 1 0.50000000 0.00000000 0.68753400 1.0 Bi Bi23 1 0.50000000 0.00000000 0.56307400 1.0 Bi Bi24 1 0.50000000 0.50000000 0.43859900 1.0 Bi Bi25 1 0.50000000 0.00000000 0.81210900 1.0 Bi Bi26 1 0.50000000 0.50000000 0.31290100 1.0 Bi Bi27 1 0.50000000 0.50000000 0.68749800 1.0 Bi Bi28 1 0.50000000 0.50000000 0.56182600 1.0 Bi Bi29 1 0.50000000 0.00000000 0.93666700 1.0 Bi Bi30 1 0.50000000 0.50000000 0.81304300 1.0 Bi Bi31 1 0.50000000 0.50000000 0.93747900 1.0 O O32 1 0.00000000 0.00000000 0.06342600 1.0 O O33 1 0.00000000 0.00000000 0.18393500 1.0 O O34 1 0.00000000 0.50000000 0.19082600 1.0 O O35 1 0.00000000 0.50000000 0.31138700 1.0 O O36 1 0.00000000 0.00000000 0.43800700 1.0 O O37 1 0.00000000 0.50000000 0.43247300 1.0 O O38 1 0.00000000 0.00000000 0.56136400 1.0 O O39 1 0.00000000 0.50000000 0.56754900 1.0 O O40 1 0.00000000 0.50000000 0.68755800 1.0 O O41 1 0.00000000 0.00000000 0.81287900 1.0 O O42 1 0.00000000 0.00000000 0.94073000 1.0 O O43 1 0.00000000 0.50000000 0.80907100 1.0 O O44 1 0.00000000 0.50000000 0.93844100 1.0 O O45 1 0.50000000 0.75137600 0.06310100 1.0 O O46 1 0.50000000 0.00000000 0.99973900 1.0 O O47 1 0.50000000 0.00000000 0.24936100 1.0 O O48 1 0.50000000 0.75000000 0.18740100 1.0 O O49 1 0.50000000 0.75021900 0.43777900 1.0 O O50 1 0.50000000 0.00000000 0.12478200 1.0 O O51 1 0.50000000 0.00000000 0.37512600 1.0 O O52 1 0.50000000 0.00000000 0.50005300 1.0 O O53 1 0.50000000 0.24862400 0.06310100 1.0 O O54 1 0.50000000 0.50000000 0.99981600 1.0 O O55 1 0.50000000 0.50000000 0.25001000 1.0 O O56 1 0.50000000 0.74852800 0.31168400 1.0 O O57 1 0.50000000 0.74823400 0.68770900 1.0 O O58 1 0.50000000 0.00000000 0.62474700 1.0 O O59 1 0.50000000 0.00000000 0.87547000 1.0 O O60 1 0.50000000 0.25000000 0.18740100 1.0 O O61 1 0.50000000 0.50000000 0.12553700 1.0 O O62 1 0.50000000 0.50000000 0.50020400 1.0 O O63 1 0.50000000 0.75028400 0.56211700 1.0 O O64 1 0.50000000 0.74900100 0.81305400 1.0 O O65 1 0.50000000 0.00000000 0.75049000 1.0 O O66 1 0.50000000 0.25147200 0.31168400 1.0 O O67 1 0.50000000 0.24978100 0.43777900 1.0 O O68 1 0.50000000 0.25176600 0.68770900 1.0 O O69 1 0.50000000 0.50000000 0.37504400 1.0 O O70 1 0.50000000 0.50000000 0.62521900 1.0 O O71 1 0.50000000 0.24971600 0.56211700 1.0 O O72 1 0.50000000 0.25099900 0.81305400 1.0 O O73 1 0.50000000 0.50000000 0.74997200 1.0 O O74 1 0.50000000 0.50000000 0.87440800 1.0 O O75 1 0.50000000 0.75151500 0.93721700 1.0 O O76 1 0.50000000 0.24848500 0.93721700 1.0