# generated using pymatgen data_BaCrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74069414 _cell_length_b 5.74069414 _cell_length_c 32.84612400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000160 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCrO3 _chemical_formula_sum 'Ba14 Cr14 O42' _cell_volume 937.44019244 _cell_formula_units_Z 14 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 0.00000000 0.00000000 0.60583300 1.0 Ba Ba1 1 0.00000000 0.00000000 0.10583300 1.0 Ba Ba2 1 0.33333300 0.66666700 0.32115800 1.0 Ba Ba3 1 0.66666700 0.33333300 0.67884200 1.0 Ba Ba4 1 0.00000000 0.00000000 0.39416700 1.0 Ba Ba5 1 0.33333300 0.66666700 0.03901700 1.0 Ba Ba6 1 0.33333300 0.66666700 0.17884200 1.0 Ba Ba7 1 0.66666700 0.33333300 0.53901700 1.0 Ba Ba8 1 0.66666700 0.33333300 0.96098300 1.0 Ba Ba9 1 0.66666700 0.33333300 0.82115800 1.0 Ba Ba10 1 0.66666700 0.33333300 0.25000000 1.0 Ba Ba11 1 0.00000000 0.00000000 0.89416700 1.0 Ba Ba12 1 0.33333300 0.66666700 0.46098300 1.0 Ba Ba13 1 0.33333300 0.66666700 0.75000000 1.0 Cr Cr14 1 0.33333300 0.66666700 0.64551200 1.0 Cr Cr15 1 0.66666700 0.33333300 0.35448800 1.0 Cr Cr16 1 0.33333300 0.66666700 0.56512000 1.0 Cr Cr17 1 0.66666700 0.33333300 0.43488000 1.0 Cr Cr18 1 0.00000000 0.00000000 0.20998200 1.0 Cr Cr19 1 0.00000000 0.00000000 0.29001800 1.0 Cr Cr20 1 0.66666700 0.33333300 0.14551200 1.0 Cr Cr21 1 0.00000000 0.00000000 0.70998200 1.0 Cr Cr22 1 0.00000000 0.00000000 0.50000000 1.0 Cr Cr23 1 0.00000000 0.00000000 0.79001800 1.0 Cr Cr24 1 0.33333300 0.66666700 0.93488000 1.0 Cr Cr25 1 0.66666700 0.33333300 0.06512000 1.0 Cr Cr26 1 0.33333300 0.66666700 0.85448800 1.0 Cr Cr27 1 0.00000000 0.00000000 0.00000000 1.0 O O28 1 0.29403400 0.14701700 0.75000000 1.0 O O29 1 0.85298300 0.70596600 0.75000000 1.0 O O30 1 0.32905200 0.16452600 0.32180500 1.0 O O31 1 0.85298300 0.14701700 0.75000000 1.0 O O32 1 0.47964400 0.52035600 0.60647100 1.0 O O33 1 0.16996200 0.33992500 0.53474200 1.0 O O34 1 0.16452600 0.32905200 0.82180500 1.0 O O35 1 0.95928700 0.47964400 0.10647100 1.0 O O36 1 0.04071300 0.52035600 0.60647100 1.0 O O37 1 0.47964400 0.95928700 0.89352900 1.0 O O38 1 0.14701700 0.29403400 0.25000000 1.0 O O39 1 0.33992500 0.16996200 0.03474200 1.0 O O40 1 0.16996200 0.83003800 0.96525800 1.0 O O41 1 0.32905200 0.16452600 0.17819500 1.0 O O42 1 0.83003800 0.16996200 0.46525800 1.0 O O43 1 0.66007500 0.83003800 0.96525800 1.0 O O44 1 0.67094800 0.83547400 0.82180500 1.0 O O45 1 0.16452600 0.83547400 0.67819500 1.0 O O46 1 0.04071300 0.52035600 0.89352900 1.0 O O47 1 0.16452600 0.83547400 0.82180500 1.0 O O48 1 0.83003800 0.16996200 0.03474200 1.0 O O49 1 0.66007500 0.83003800 0.53474200 1.0 O O50 1 0.16996200 0.83003800 0.53474200 1.0 O O51 1 0.83547400 0.67094800 0.17819500 1.0 O O52 1 0.95928700 0.47964400 0.39352900 1.0 O O53 1 0.47964400 0.95928700 0.60647100 1.0 O O54 1 0.33992500 0.16996200 0.46525800 1.0 O O55 1 0.52035600 0.04071300 0.39352900 1.0 O O56 1 0.16452600 0.32905200 0.67819500 1.0 O O57 1 0.52035600 0.47964400 0.10647100 1.0 O O58 1 0.70596600 0.85298300 0.25000000 1.0 O O59 1 0.14701700 0.85298300 0.25000000 1.0 O O60 1 0.83003800 0.66007500 0.03474200 1.0 O O61 1 0.83003800 0.66007500 0.46525800 1.0 O O62 1 0.16996200 0.33992500 0.96525800 1.0 O O63 1 0.52035600 0.47964400 0.39352900 1.0 O O64 1 0.83547400 0.16452600 0.17819500 1.0 O O65 1 0.67094800 0.83547400 0.67819500 1.0 O O66 1 0.47964400 0.52035600 0.89352900 1.0 O O67 1 0.83547400 0.67094800 0.32180500 1.0 O O68 1 0.83547400 0.16452600 0.32180500 1.0 O O69 1 0.52035600 0.04071300 0.10647100 1.0