# generated using pymatgen data_Ba6Ta9Ti7O42 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.16454978 _cell_length_b 9.16454978 _cell_length_c 11.96307700 _cell_angle_alpha 89.99982734 _cell_angle_beta 89.99982734 _cell_angle_gamma 119.90768840 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Ta9Ti7O42 _chemical_formula_sum 'Ba6 Ta9 Ti7 O42' _cell_volume 870.96163488 _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 0.59558000 0.59558000 0.75617000 1.0 Ba Ba1 1 0.41143100 0.41143100 0.25014400 1.0 Ba Ba2 1 0.40679800 0.99939700 0.75635700 1.0 Ba Ba3 1 0.59476400 0.99515100 0.25057500 1.0 Ba Ba4 1 0.99515100 0.59476400 0.25057500 1.0 Ba Ba5 1 0.99939700 0.40679800 0.75635700 1.0 Ta Ta6 1 0.24569100 0.24569100 0.59199800 1.0 Ta Ta7 1 0.66546200 0.33417100 0.99631900 1.0 Ta Ta8 1 0.66675700 0.33370900 0.49371200 1.0 Ta Ta9 1 0.24189200 0.99744400 0.09145400 1.0 Ta Ta10 1 0.99881000 0.75498400 0.59382900 1.0 Ta Ta11 1 0.75498400 0.99881000 0.59382900 1.0 Ta Ta12 1 0.33417100 0.66546200 0.99631900 1.0 Ta Ta13 1 0.33370900 0.66675700 0.49371200 1.0 Ta Ta14 1 0.99744400 0.24189200 0.09145400 1.0 Ti Ti15 1 0.74979600 0.74979600 0.09049100 1.0 Ti Ti16 1 0.75867500 0.75867500 0.39876000 1.0 Ti Ti17 1 0.24486600 0.24486600 0.90474400 1.0 Ti Ti18 1 0.24464700 0.99994200 0.40418300 1.0 Ti Ti19 1 0.99523700 0.75349700 0.90873900 1.0 Ti Ti20 1 0.75349700 0.99523700 0.90873900 1.0 Ti Ti21 1 0.99994200 0.24464700 0.40418300 1.0 O O22 1 0.79963000 0.79963000 0.92657700 1.0 O O23 1 0.80013100 0.80013100 0.57734400 1.0 O O24 1 0.78621800 0.78621800 0.24851800 1.0 O O25 1 0.68694500 0.51863300 0.09792100 1.0 O O26 1 0.68727000 0.51908500 0.40054400 1.0 O O27 1 0.20995000 0.20995000 0.75100200 1.0 O O28 1 0.20296700 0.20296700 0.42544300 1.0 O O29 1 0.20154700 0.20154700 0.07642100 1.0 O O30 1 0.83159900 0.51875900 0.89945200 1.0 O O31 1 0.83081900 0.51615000 0.59939000 1.0 O O32 1 0.48100000 0.31332200 0.90036500 1.0 O O33 1 0.48387600 0.31475700 0.59942500 1.0 O O34 1 0.48061600 0.16720800 0.40111100 1.0 O O35 1 0.48287600 0.16886800 0.09898800 1.0 O O36 1 0.83263600 0.31313000 0.40066500 1.0 O O37 1 0.83180600 0.31619700 0.10069700 1.0 O O38 1 0.20373500 0.00212000 0.92518800 1.0 O O39 1 0.20121400 0.00003800 0.57610600 1.0 O O40 1 0.20934400 0.00000100 0.25113800 1.0 O O41 1 0.68808100 0.16764200 0.90347300 1.0 O O42 1 0.68546600 0.16903700 0.59888600 1.0 O O43 1 0.99975800 0.79890800 0.42530600 1.0 O O44 1 0.00164900 0.79914700 0.07531000 1.0 O O45 1 0.99992700 0.78951700 0.75206100 1.0 O O46 1 0.31313000 0.83263600 0.40066500 1.0 O O47 1 0.31619700 0.83180600 0.10069700 1.0 O O48 1 0.78951700 0.99992700 0.75206100 1.0 O O49 1 0.79890800 0.99975800 0.42530600 1.0 O O50 1 0.79914700 0.00164900 0.07531000 1.0 O O51 1 0.16764200 0.68808100 0.90347300 1.0 O O52 1 0.16903700 0.68546600 0.59888600 1.0 O O53 1 0.51615000 0.83081900 0.59939000 1.0 O O54 1 0.51875900 0.83159900 0.89945200 1.0 O O55 1 0.51908500 0.68727000 0.40054400 1.0 O O56 1 0.51863300 0.68694500 0.09792100 1.0 O O57 1 0.16720800 0.48061600 0.40111100 1.0 O O58 1 0.16886800 0.48287600 0.09898800 1.0 O O59 1 0.31475700 0.48387600 0.59942500 1.0 O O60 1 0.31332200 0.48100000 0.90036500 1.0 O O61 1 0.00000100 0.20934400 0.25113800 1.0 O O62 1 0.00003800 0.20121400 0.57610600 1.0 O O63 1 0.00212000 0.20373500 0.92518800 1.0