# generated using pymatgen data_Nb3(Bi5Cl9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.91274646 _cell_length_b 13.91274646 _cell_length_c 11.02259100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000217 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3(Bi5Cl9)2 _chemical_formula_sum 'Nb6 Bi20 Cl36' _cell_volume 1847.73657933 _cell_formula_units_Z 2 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 Nb Nb0 1 0.21866800 0.88291700 0.24690400 1.0 Nb Nb1 1 0.11708300 0.33575100 0.24690400 1.0 Nb Nb2 1 0.33617500 0.21844600 0.74614700 1.0 Nb Nb3 1 0.66424900 0.78133200 0.24690400 1.0 Nb Nb4 1 0.88227000 0.66382500 0.74614700 1.0 Nb Nb5 1 0.78155400 0.11773000 0.74614700 1.0 Bi Bi6 1 0.00000000 0.00000000 0.39744400 1.0 Bi Bi7 1 0.00000000 0.00000000 0.86617500 1.0 Bi Bi8 1 0.21581500 0.69643200 0.57850700 1.0 Bi Bi9 1 0.21628000 0.69678600 0.92256800 1.0 Bi Bi10 1 0.10943300 0.48703600 0.74992700 1.0 Bi Bi11 1 0.37760300 0.89056700 0.74992700 1.0 Bi Bi12 1 0.30321400 0.51949400 0.92256800 1.0 Bi Bi13 1 0.30356800 0.51938200 0.57850700 1.0 Bi Bi14 1 0.48061800 0.78418500 0.57850700 1.0 Bi Bi15 1 0.48050600 0.78372000 0.92256800 1.0 Bi Bi16 1 0.51296400 0.62239700 0.74992700 1.0 Bi Bi17 1 0.48706900 0.37822000 0.25025600 1.0 Bi Bi18 1 0.51901400 0.21585400 0.07996800 1.0 Bi Bi19 1 0.51935300 0.21612000 0.42236300 1.0 Bi Bi20 1 0.69676700 0.48064700 0.42236300 1.0 Bi Bi21 1 0.69684000 0.48098600 0.07996800 1.0 Bi Bi22 1 0.62178000 0.10884900 0.25025600 1.0 Bi Bi23 1 0.89115100 0.51293100 0.25025600 1.0 Bi Bi24 1 0.78414600 0.30316000 0.07996800 1.0 Bi Bi25 1 0.78388000 0.30323300 0.42236300 1.0 Cl Cl26 1 0.06990300 0.81991600 0.75359600 1.0 Cl Cl27 1 0.08130300 0.82366200 0.09398600 1.0 Cl Cl28 1 0.07652900 0.84324200 0.40426200 1.0 Cl Cl29 1 0.06740900 0.43262100 0.09066000 1.0 Cl Cl30 1 0.06799600 0.43018800 0.40885000 1.0 Cl Cl31 1 0.19204900 0.69657900 0.25758300 1.0 Cl Cl32 1 0.36521200 0.93259100 0.09066000 1.0 Cl Cl33 1 0.36219200 0.93200400 0.40885000 1.0 Cl Cl34 1 0.15675800 0.23328600 0.40426200 1.0 Cl Cl35 1 0.17633800 0.25764100 0.09398600 1.0 Cl Cl36 1 0.30342100 0.49547000 0.25758300 1.0 Cl Cl37 1 0.18008400 0.24998700 0.75359600 1.0 Cl Cl38 1 0.50453000 0.80795100 0.25758300 1.0 Cl Cl39 1 0.25659100 0.08196900 0.59111000 1.0 Cl Cl40 1 0.23205400 0.07397000 0.90024600 1.0 Cl Cl41 1 0.25723900 0.07218700 0.25251100 1.0 Cl Cl42 1 0.43178200 0.36587700 0.59046500 1.0 Cl Cl43 1 0.42901300 0.36126400 0.90810000 1.0 Cl Cl44 1 0.56737900 0.63478800 0.09066000 1.0 Cl Cl45 1 0.56981200 0.63780800 0.40885000 1.0 Cl Cl46 1 0.75001300 0.93009700 0.75359600 1.0 Cl Cl47 1 0.74235900 0.91869700 0.09398600 1.0 Cl Cl48 1 0.76671400 0.92347100 0.40426200 1.0 Cl Cl49 1 0.49521600 0.19092900 0.75442000 1.0 Cl Cl50 1 0.81494700 0.74276100 0.25251100 1.0 Cl Cl51 1 0.69571300 0.50478400 0.75442000 1.0 Cl Cl52 1 0.84191600 0.76794600 0.90024600 1.0 Cl Cl53 1 0.82537700 0.74340900 0.59111000 1.0 Cl Cl54 1 0.63412300 0.06590500 0.59046500 1.0 Cl Cl55 1 0.63873600 0.06774900 0.90810000 1.0 Cl Cl56 1 0.80907100 0.30428700 0.75442000 1.0 Cl Cl57 1 0.93409500 0.56821800 0.59046500 1.0 Cl Cl58 1 0.93225100 0.57098700 0.90810000 1.0 Cl Cl59 1 0.91803100 0.17462300 0.59111000 1.0 Cl Cl60 1 0.92603000 0.15808400 0.90024600 1.0 Cl Cl61 1 0.92781300 0.18505300 0.25251100 1.0