# generated using pymatgen data_Ba3Fe3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74088600 _cell_length_b 11.45625300 _cell_length_c 14.01104330 _cell_angle_alpha 114.13131883 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Fe3O8 _chemical_formula_sum 'Ba12 Fe12 O32' _cell_volume 840.96441139 _cell_formula_units_Z 4 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 0.75000000 0.37314800 0.00000000 1.0 Ba Ba1 1 0.25000000 0.62685200 0.00000000 1.0 Ba Ba2 1 0.75000000 0.87542600 0.00000000 1.0 Ba Ba3 1 0.25000000 0.12457400 0.00000000 1.0 Ba Ba4 1 0.75000000 0.71476500 0.68506300 1.0 Ba Ba5 1 0.25000000 0.97029900 0.68506300 1.0 Ba Ba6 1 0.25000000 0.28523500 0.31493700 1.0 Ba Ba7 1 0.75000000 0.02970100 0.31493700 1.0 Ba Ba8 1 0.75000000 0.21257900 0.68136100 1.0 Ba Ba9 1 0.25000000 0.46878200 0.68136100 1.0 Ba Ba10 1 0.25000000 0.78742100 0.31863900 1.0 Ba Ba11 1 0.75000000 0.53121800 0.31863900 1.0 Fe Fe12 1 0.75000000 0.39347700 0.49217000 1.0 Fe Fe13 1 0.25000000 0.09869300 0.49217000 1.0 Fe Fe14 1 0.25000000 0.60652300 0.50783000 1.0 Fe Fe15 1 0.75000000 0.90130700 0.50783000 1.0 Fe Fe16 1 0.75000000 0.20120400 0.15431100 1.0 Fe Fe17 1 0.25000000 0.95310800 0.15431100 1.0 Fe Fe18 1 0.25000000 0.79879600 0.84568900 1.0 Fe Fe19 1 0.75000000 0.04689200 0.84568900 1.0 Fe Fe20 1 0.75000000 0.69874000 0.15148700 1.0 Fe Fe21 1 0.25000000 0.45274600 0.15148700 1.0 Fe Fe22 1 0.25000000 0.30126000 0.84851300 1.0 Fe Fe23 1 0.75000000 0.54725400 0.84851300 1.0 O O24 1 0.75000000 0.13037800 0.00000000 1.0 O O25 1 0.25000000 0.86962200 0.00000000 1.0 O O26 1 0.75000000 0.62597200 0.00000000 1.0 O O27 1 0.25000000 0.37402800 0.00000000 1.0 O O28 1 0.75000000 0.40019600 0.62281300 1.0 O O29 1 0.25000000 0.22261700 0.62281300 1.0 O O30 1 0.25000000 0.59980400 0.37718700 1.0 O O31 1 0.75000000 0.77738300 0.37718700 1.0 O O32 1 0.75000000 0.92708900 0.64648500 1.0 O O33 1 0.25000000 0.71939600 0.64648500 1.0 O O34 1 0.25000000 0.07291100 0.35351500 1.0 O O35 1 0.75000000 0.28060400 0.35351500 1.0 O O36 1 0.50000000 0.00000000 0.50000000 1.0 O O37 1 0.50000000 0.50000000 0.50000000 1.0 O O38 1 0.00000000 0.00000000 0.50000000 1.0 O O39 1 0.00000000 0.50000000 0.50000000 1.0 O O40 1 0.50000000 0.41573200 0.83146500 1.0 O O41 1 0.00000000 0.41573200 0.83146500 1.0 O O42 1 0.50000000 0.58426800 0.16853500 1.0 O O43 1 0.00000000 0.58426800 0.16853500 1.0 O O44 1 0.50000000 0.91758200 0.83516400 1.0 O O45 1 0.00000000 0.91758200 0.83516400 1.0 O O46 1 0.50000000 0.08241800 0.16483600 1.0 O O47 1 0.00000000 0.08241800 0.16483600 1.0 O O48 1 0.50238000 0.83441900 0.17218900 1.0 O O49 1 0.49762000 0.33777000 0.17218900 1.0 O O50 1 0.99762000 0.83441900 0.17218900 1.0 O O51 1 0.00238000 0.33777000 0.17218900 1.0 O O52 1 0.49762000 0.16558100 0.82781100 1.0 O O53 1 0.50238000 0.66223000 0.82781100 1.0 O O54 1 0.00238000 0.16558100 0.82781100 1.0 O O55 1 0.99762000 0.66223000 0.82781100 1.0