# generated using pymatgen data_Ba6Ti7Nb9O42 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.20248458 _cell_length_b 9.20248458 _cell_length_c 11.94856456 _cell_angle_alpha 89.99117909 _cell_angle_beta 89.99117909 _cell_angle_gamma 119.89089806 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Ti7Nb9O42 _chemical_formula_sum 'Ba6 Ti7 Nb9 O42' _cell_volume 877.26933751 _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 0.59614300 0.59614300 0.24476200 1.0 Ba Ba1 1 0.41124900 0.41124900 0.75094500 1.0 Ba Ba2 1 0.99963300 0.40624700 0.24501600 1.0 Ba Ba3 1 0.99632000 0.59553300 0.75007900 1.0 Ba Ba4 1 0.59553300 0.99632000 0.75007900 1.0 Ba Ba5 1 0.40624700 0.99963300 0.24501600 1.0 Ti Ti6 1 0.74954700 0.74954700 0.90906000 1.0 Ti Ti7 1 0.76158500 0.76158500 0.60017700 1.0 Ti Ti8 1 0.24208600 0.24208600 0.09306300 1.0 Ti Ti9 1 0.00016600 0.24154500 0.59358700 1.0 Ti Ti10 1 0.75557900 0.99616600 0.08994100 1.0 Ti Ti11 1 0.99616600 0.75557900 0.08994100 1.0 Ti Ti12 1 0.24154500 0.00016600 0.59358700 1.0 Nb Nb13 1 0.24846200 0.24846200 0.40633600 1.0 Nb Nb14 1 0.33548700 0.66536100 0.00557100 1.0 Nb Nb15 1 0.33334900 0.66679900 0.50914700 1.0 Nb Nb16 1 0.99741900 0.24411000 0.90701100 1.0 Nb Nb17 1 0.75251700 0.99823300 0.40492600 1.0 Nb Nb18 1 0.99823300 0.75251700 0.40492600 1.0 Nb Nb19 1 0.66536100 0.33548700 0.00557100 1.0 Nb Nb20 1 0.66679900 0.33334900 0.50914700 1.0 Nb Nb21 1 0.24411000 0.99741900 0.90701100 1.0 O O22 1 0.79856500 0.79856500 0.07261500 1.0 O O23 1 0.79601500 0.79601500 0.42526600 1.0 O O24 1 0.78771800 0.78771800 0.75163300 1.0 O O25 1 0.52069600 0.68816100 0.59982600 1.0 O O26 1 0.51965500 0.68700900 0.90171100 1.0 O O27 1 0.20634900 0.20634900 0.24850200 1.0 O O28 1 0.20140400 0.20140400 0.57551900 1.0 O O29 1 0.20617900 0.20617900 0.92552300 1.0 O O30 1 0.52055100 0.83276400 0.10151600 1.0 O O31 1 0.51523400 0.83109400 0.39880500 1.0 O O32 1 0.31195100 0.47915100 0.10032300 1.0 O O33 1 0.31567700 0.48477200 0.39878600 1.0 O O34 1 0.16918300 0.48372500 0.89933200 1.0 O O35 1 0.16656300 0.47894200 0.59965300 1.0 O O36 1 0.31220500 0.83351700 0.60006900 1.0 O O37 1 0.31647700 0.83178500 0.89735000 1.0 O O38 1 0.00143100 0.20140300 0.07552400 1.0 O O39 1 0.99977000 0.20507500 0.42597300 1.0 O O40 1 0.99991100 0.20567700 0.74846600 1.0 O O41 1 0.16711400 0.68928300 0.09673000 1.0 O O42 1 0.16864800 0.68458500 0.39945100 1.0 O O43 1 0.80017600 0.99962800 0.57600600 1.0 O O44 1 0.79602600 0.99988300 0.92586100 1.0 O O45 1 0.79321200 0.99919500 0.24762400 1.0 O O46 1 0.83178500 0.31647700 0.89735000 1.0 O O47 1 0.83351700 0.31220500 0.60006900 1.0 O O48 1 0.99919500 0.79321200 0.24762400 1.0 O O49 1 0.99962800 0.80017600 0.57600600 1.0 O O50 1 0.99988300 0.79602600 0.92586100 1.0 O O51 1 0.68928300 0.16711400 0.09673000 1.0 O O52 1 0.68458500 0.16864800 0.39945100 1.0 O O53 1 0.83109400 0.51523400 0.39880500 1.0 O O54 1 0.83276400 0.52055100 0.10151600 1.0 O O55 1 0.68816100 0.52069600 0.59982600 1.0 O O56 1 0.68700900 0.51965500 0.90171100 1.0 O O57 1 0.47894200 0.16656300 0.59965300 1.0 O O58 1 0.48372500 0.16918300 0.89933200 1.0 O O59 1 0.48477200 0.31567700 0.39878600 1.0 O O60 1 0.47915100 0.31195100 0.10032300 1.0 O O61 1 0.20567700 0.99991100 0.74846600 1.0 O O62 1 0.20507500 0.99977000 0.42597300 1.0 O O63 1 0.20140300 0.00143100 0.07552400 1.0