# generated using pymatgen data_Sr3Ta2Ti6O21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.97255872 _cell_length_b 8.97255872 _cell_length_c 11.66724400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000533 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Ta2Ti6O21 _chemical_formula_sum 'Sr6 Ta4 Ti12 O42' _cell_volume 813.45120637 _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 Sr Sr0 1 0.59784200 0.00000000 0.75000000 1.0 Sr Sr1 1 0.40215800 0.00000000 0.25000000 1.0 Sr Sr2 1 0.00000000 0.59784200 0.75000000 1.0 Sr Sr3 1 0.00000000 0.40215800 0.25000000 1.0 Sr Sr4 1 0.40215800 0.40215800 0.75000000 1.0 Sr Sr5 1 0.59784200 0.59784200 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 0.23957000 0.00000000 0.59569500 1.0 Ti Ti11 1 0.76043000 0.00000000 0.40430500 1.0 Ti Ti12 1 0.00000000 0.23957000 0.59569500 1.0 Ti Ti13 1 0.76043000 0.00000000 0.09569500 1.0 Ti Ti14 1 0.00000000 0.23957000 0.90430500 1.0 Ti Ti15 1 0.00000000 0.76043000 0.40430500 1.0 Ti Ti16 1 0.23957000 0.00000000 0.90430500 1.0 Ti Ti17 1 0.00000000 0.76043000 0.09569500 1.0 Ti Ti18 1 0.76043000 0.76043000 0.59569500 1.0 Ti Ti19 1 0.23957000 0.23957000 0.40430500 1.0 Ti Ti20 1 0.23957000 0.23957000 0.09569500 1.0 Ti Ti21 1 0.76043000 0.76043000 0.90430500 1.0 O O22 1 0.16463500 0.48438900 0.60429900 1.0 O O23 1 0.83536500 0.51561100 0.39570100 1.0 O O24 1 0.51561100 0.68024600 0.60429900 1.0 O O25 1 0.83536500 0.51561100 0.10429900 1.0 O O26 1 0.48438900 0.16463500 0.89570100 1.0 O O27 1 0.48438900 0.31975400 0.39570100 1.0 O O28 1 0.16463500 0.48438900 0.89570100 1.0 O O29 1 0.51561100 0.83536500 0.10429900 1.0 O O30 1 0.31975400 0.83536500 0.60429900 1.0 O O31 1 0.48438900 0.31975400 0.10429900 1.0 O O32 1 0.68024600 0.51561100 0.89570100 1.0 O O33 1 0.68024600 0.16463500 0.39570100 1.0 O O34 1 0.51561100 0.68024600 0.89570100 1.0 O O35 1 0.31975400 0.48438900 0.10429900 1.0 O O36 1 0.51561100 0.83536500 0.39570100 1.0 O O37 1 0.48438900 0.16463500 0.60429900 1.0 O O38 1 0.68024600 0.16463500 0.10429900 1.0 O O39 1 0.31975400 0.48438900 0.39570100 1.0 O O40 1 0.31975400 0.83536500 0.89570100 1.0 O O41 1 0.68024600 0.51561100 0.60429900 1.0 O O42 1 0.83536500 0.31975400 0.89570100 1.0 O O43 1 0.16463500 0.68024600 0.10429900 1.0 O O44 1 0.16463500 0.68024600 0.39570100 1.0 O O45 1 0.83536500 0.31975400 0.60429900 1.0 O O46 1 0.20951800 0.00000000 0.07528600 1.0 O O47 1 0.79048200 0.00000000 0.92471400 1.0 O O48 1 0.00000000 0.20951800 0.07528600 1.0 O O49 1 0.79048200 0.00000000 0.57528600 1.0 O O50 1 0.00000000 0.20951800 0.42471400 1.0 O O51 1 0.00000000 0.79048200 0.92471400 1.0 O O52 1 0.20951800 0.00000000 0.42471400 1.0 O O53 1 0.00000000 0.79048200 0.57528600 1.0 O O54 1 0.79048200 0.79048200 0.07528600 1.0 O O55 1 0.20951800 0.20951800 0.92471400 1.0 O O56 1 0.20951800 0.20951800 0.57528600 1.0 O O57 1 0.79048200 0.79048200 0.42471400 1.0 O O58 1 0.19770300 0.00000000 0.75000000 1.0 O O59 1 0.80229700 0.00000000 0.25000000 1.0 O O60 1 0.00000000 0.19770300 0.75000000 1.0 O O61 1 0.00000000 0.80229700 0.25000000 1.0 O O62 1 0.80229700 0.80229700 0.75000000 1.0 O O63 1 0.19770300 0.19770300 0.25000000 1.0