# generated using pymatgen data_Ba3Ta2Ti6O21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.05506943 _cell_length_b 9.05506943 _cell_length_c 11.94360000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999587 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Ta2Ti6O21 _chemical_formula_sum 'Ba6 Ta4 Ti12 O42' _cell_volume 848.10469923 _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 Ba Ba0 1 0.59561600 0.00000000 0.75000000 1.0 Ba Ba1 1 0.40438400 0.00000000 0.25000000 1.0 Ba Ba2 1 0.00000000 0.59561600 0.75000000 1.0 Ba Ba3 1 0.00000000 0.40438400 0.25000000 1.0 Ba Ba4 1 0.40438400 0.40438400 0.75000000 1.0 Ba Ba5 1 0.59561600 0.59561600 0.25000000 1.0 Ta Ta6 1 0.33333300 0.66666700 0.50000000 1.0 Ta Ta7 1 0.66666700 0.33333300 0.50000000 1.0 Ta Ta8 1 0.66666700 0.33333300 0.00000000 1.0 Ta Ta9 1 0.33333300 0.66666700 0.00000000 1.0 Ti Ti10 1 0.23697000 0.00000000 0.59587200 1.0 Ti Ti11 1 0.76303000 0.00000000 0.40412800 1.0 Ti Ti12 1 0.00000000 0.23697000 0.59587200 1.0 Ti Ti13 1 0.76303000 0.00000000 0.09587200 1.0 Ti Ti14 1 0.00000000 0.23697000 0.90412800 1.0 Ti Ti15 1 0.00000000 0.76303000 0.40412800 1.0 Ti Ti16 1 0.23697000 0.00000000 0.90412800 1.0 Ti Ti17 1 0.00000000 0.76303000 0.09587200 1.0 Ti Ti18 1 0.76303000 0.76303000 0.59587200 1.0 Ti Ti19 1 0.23697000 0.23697000 0.40412800 1.0 Ti Ti20 1 0.23697000 0.23697000 0.09587200 1.0 Ti Ti21 1 0.76303000 0.76303000 0.90412800 1.0 O O22 1 0.16710700 0.48026400 0.59962900 1.0 O O23 1 0.83289300 0.51973600 0.40037100 1.0 O O24 1 0.51973600 0.68684300 0.59962900 1.0 O O25 1 0.83289300 0.51973600 0.09962900 1.0 O O26 1 0.48026400 0.16710700 0.90037100 1.0 O O27 1 0.48026400 0.31315700 0.40037100 1.0 O O28 1 0.16710700 0.48026400 0.90037100 1.0 O O29 1 0.51973600 0.83289300 0.09962900 1.0 O O30 1 0.31315700 0.83289300 0.59962900 1.0 O O31 1 0.48026400 0.31315700 0.09962900 1.0 O O32 1 0.68684300 0.51973600 0.90037100 1.0 O O33 1 0.68684300 0.16710700 0.40037100 1.0 O O34 1 0.51973600 0.68684300 0.90037100 1.0 O O35 1 0.31315700 0.48026400 0.09962900 1.0 O O36 1 0.51973600 0.83289300 0.40037100 1.0 O O37 1 0.48026400 0.16710700 0.59962900 1.0 O O38 1 0.68684300 0.16710700 0.09962900 1.0 O O39 1 0.31315700 0.48026400 0.40037100 1.0 O O40 1 0.31315700 0.83289300 0.90037100 1.0 O O41 1 0.68684300 0.51973600 0.59962900 1.0 O O42 1 0.83289300 0.31315700 0.90037100 1.0 O O43 1 0.16710700 0.68684300 0.09962900 1.0 O O44 1 0.16710700 0.68684300 0.40037100 1.0 O O45 1 0.83289300 0.31315700 0.59962900 1.0 O O46 1 0.20121200 0.00000000 0.07393100 1.0 O O47 1 0.79878800 0.00000000 0.92606900 1.0 O O48 1 0.00000000 0.20121200 0.07393100 1.0 O O49 1 0.79878800 0.00000000 0.57393100 1.0 O O50 1 0.00000000 0.20121200 0.42606900 1.0 O O51 1 0.00000000 0.79878800 0.92606900 1.0 O O52 1 0.20121200 0.00000000 0.42606900 1.0 O O53 1 0.00000000 0.79878800 0.57393100 1.0 O O54 1 0.79878800 0.79878800 0.07393100 1.0 O O55 1 0.20121200 0.20121200 0.92606900 1.0 O O56 1 0.20121200 0.20121200 0.57393100 1.0 O O57 1 0.79878800 0.79878800 0.42606900 1.0 O O58 1 0.20473200 0.00000000 0.75000000 1.0 O O59 1 0.79526800 0.00000000 0.25000000 1.0 O O60 1 0.00000000 0.20473200 0.75000000 1.0 O O61 1 0.00000000 0.79526800 0.25000000 1.0 O O62 1 0.79526800 0.79526800 0.75000000 1.0 O O63 1 0.20473200 0.20473200 0.25000000 1.0