# generated using pymatgen data_Ba6Li2Ti7Nb9O42 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.31530161 _cell_length_b 9.31530161 _cell_length_c 11.79164099 _cell_angle_alpha 89.95738506 _cell_angle_beta 89.95738506 _cell_angle_gamma 119.86934410 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Li2Ti7Nb9O42 _chemical_formula_sum 'Ba6 Li2 Ti7 Nb9 O42' _cell_volume 887.29599406 _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 0.40286000 0.40286000 0.75462300 1.0 Ba Ba1 1 0.58878700 0.58878700 0.24819800 1.0 Ba Ba2 1 0.59353300 0.99973200 0.75402100 1.0 Ba Ba3 1 0.40472300 0.00472000 0.24978000 1.0 Ba Ba4 1 0.00472000 0.40472300 0.24978000 1.0 Ba Ba5 1 0.99973200 0.59353300 0.75402100 1.0 Li Li6 1 0.99947200 0.99947200 0.76553500 1.0 Li Li7 1 0.00504800 0.00504800 0.25771900 1.0 Ti Ti8 1 0.25224300 0.25224300 0.08810400 1.0 Ti Ti9 1 0.24925300 0.24925300 0.40525900 1.0 Ti Ti10 1 0.75023900 0.75023900 0.91058400 1.0 Ti Ti11 1 0.75038400 0.99920000 0.40975600 1.0 Ti Ti12 1 0.00347400 0.25009900 0.91344800 1.0 Ti Ti13 1 0.25009900 0.00347400 0.91344800 1.0 Ti Ti14 1 0.99920000 0.75038400 0.40975600 1.0 Nb Nb15 1 0.74647400 0.74647400 0.58953900 1.0 Nb Nb16 1 0.33314500 0.66252200 0.99454200 1.0 Nb Nb17 1 0.33319200 0.66698900 0.49147900 1.0 Nb Nb18 1 0.75011000 0.00149200 0.08879500 1.0 Nb Nb19 1 0.00136100 0.25219300 0.59017800 1.0 Nb Nb20 1 0.25219300 0.00136100 0.59017800 1.0 Nb Nb21 1 0.66252200 0.33314500 0.99454200 1.0 Nb Nb22 1 0.66698900 0.33319200 0.49147900 1.0 Nb Nb23 1 0.00149200 0.75011000 0.08879500 1.0 O O24 1 0.19933700 0.19933700 0.92609800 1.0 O O25 1 0.20429800 0.20429800 0.57414500 1.0 O O26 1 0.20684800 0.20684800 0.24874500 1.0 O O27 1 0.31147600 0.47993400 0.39870700 1.0 O O28 1 0.31319300 0.48025100 0.09805600 1.0 O O29 1 0.79836000 0.79836000 0.75039800 1.0 O O30 1 0.79954100 0.79954100 0.42332300 1.0 O O31 1 0.79473400 0.79473400 0.07489000 1.0 O O32 1 0.16765700 0.48024200 0.89730800 1.0 O O33 1 0.16842200 0.48415000 0.60160200 1.0 O O34 1 0.52068600 0.68868400 0.89897300 1.0 O O35 1 0.51521700 0.68419100 0.60176100 1.0 O O36 1 0.51616200 0.83057100 0.10114900 1.0 O O37 1 0.52065300 0.83261800 0.39900200 1.0 O O38 1 0.16704700 0.68823400 0.39895600 1.0 O O39 1 0.16807700 0.68269200 0.10291800 1.0 O O40 1 0.80254500 0.99942700 0.92337500 1.0 O O41 1 0.79528100 0.00008600 0.57432900 1.0 O O42 1 0.80012700 0.00047200 0.25041300 1.0 O O43 1 0.31062900 0.83246200 0.90277600 1.0 O O44 1 0.31525000 0.83136900 0.60136700 1.0 O O45 1 0.00024300 0.19879200 0.42322400 1.0 O O46 1 0.00019100 0.20300100 0.07482200 1.0 O O47 1 0.00152100 0.20192100 0.75073600 1.0 O O48 1 0.68269200 0.16807700 0.10291800 1.0 O O49 1 0.68823400 0.16704700 0.39895600 1.0 O O50 1 0.20192100 0.00152100 0.75073600 1.0 O O51 1 0.19879200 0.00024300 0.42322400 1.0 O O52 1 0.20300100 0.00019100 0.07482200 1.0 O O53 1 0.83246200 0.31062900 0.90277600 1.0 O O54 1 0.83136900 0.31525000 0.60136700 1.0 O O55 1 0.48415000 0.16842200 0.60160200 1.0 O O56 1 0.48024200 0.16765700 0.89730800 1.0 O O57 1 0.47993400 0.31147600 0.39870700 1.0 O O58 1 0.48025100 0.31319300 0.09805600 1.0 O O59 1 0.83261800 0.52065300 0.39900200 1.0 O O60 1 0.83057100 0.51616200 0.10114900 1.0 O O61 1 0.68419100 0.51521700 0.60176100 1.0 O O62 1 0.68868300 0.52068600 0.89897300 1.0 O O63 1 0.00047200 0.80012700 0.25041300 1.0 O O64 1 0.00008600 0.79528100 0.57432900 1.0 O O65 1 0.99942700 0.80254500 0.92337500 1.0