# generated using pymatgen data_CaCrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97551000 _cell_length_b 11.51998700 _cell_length_c 16.72091600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCrO6 _chemical_formula_sum 'Ca8 Cr8 O48' _cell_volume 1151.03102993 _cell_formula_units_Z 8 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 Ca Ca0 1 0.51236200 0.75000000 0.93282100 1.0 Ca Ca1 1 0.48763800 0.25000000 0.06717900 1.0 Ca Ca2 1 0.51236200 0.25000000 0.56717900 1.0 Ca Ca3 1 0.48763800 0.75000000 0.43282100 1.0 Ca Ca4 1 0.84008300 0.25000000 0.81081500 1.0 Ca Ca5 1 0.15991700 0.75000000 0.18918500 1.0 Ca Ca6 1 0.84008300 0.75000000 0.68918500 1.0 Ca Ca7 1 0.15991700 0.25000000 0.31081500 1.0 Cr Cr8 1 0.29883500 0.43345500 0.90830000 1.0 Cr Cr9 1 0.70116500 0.93345500 0.09170000 1.0 Cr Cr10 1 0.29883500 0.56654500 0.59170000 1.0 Cr Cr11 1 0.70116500 0.06654500 0.40830000 1.0 Cr Cr12 1 0.70116500 0.56654500 0.09170000 1.0 Cr Cr13 1 0.29883500 0.06654500 0.90830000 1.0 Cr Cr14 1 0.70116500 0.43345500 0.40830000 1.0 Cr Cr15 1 0.29883500 0.93345500 0.59170000 1.0 O O16 1 0.11711300 0.38853600 0.84047000 1.0 O O17 1 0.88288700 0.88853600 0.15953000 1.0 O O18 1 0.11711300 0.61146400 0.65953000 1.0 O O19 1 0.88288700 0.11146400 0.34047000 1.0 O O20 1 0.88288700 0.61146400 0.15953000 1.0 O O21 1 0.11711300 0.11146400 0.84047000 1.0 O O22 1 0.88288700 0.38853600 0.34047000 1.0 O O23 1 0.11711300 0.88853600 0.65953000 1.0 O O24 1 0.23787900 0.37931500 0.99590700 1.0 O O25 1 0.76212100 0.87931500 0.00409300 1.0 O O26 1 0.23787900 0.62068500 0.50409300 1.0 O O27 1 0.76212100 0.12068500 0.49590700 1.0 O O28 1 0.76212100 0.62068500 0.00409300 1.0 O O29 1 0.23787900 0.12068500 0.99590700 1.0 O O30 1 0.76212100 0.37931500 0.49590700 1.0 O O31 1 0.23787900 0.87931500 0.50409300 1.0 O O32 1 0.57452500 0.38573600 0.88529200 1.0 O O33 1 0.42547500 0.88573600 0.11470800 1.0 O O34 1 0.57452500 0.61426400 0.61470800 1.0 O O35 1 0.42547500 0.11426400 0.38529200 1.0 O O36 1 0.42547500 0.61426400 0.11470800 1.0 O O37 1 0.57452500 0.11426400 0.88529200 1.0 O O38 1 0.42547500 0.38573600 0.38529200 1.0 O O39 1 0.57452500 0.88573600 0.61470800 1.0 O O40 1 0.31628000 0.57581300 0.91153800 1.0 O O41 1 0.68372000 0.07581300 0.08846200 1.0 O O42 1 0.31628000 0.42418700 0.58846200 1.0 O O43 1 0.68372000 0.92418700 0.41153800 1.0 O O44 1 0.68372000 0.42418700 0.08846200 1.0 O O45 1 0.31628000 0.92418700 0.91153800 1.0 O O46 1 0.68372000 0.57581300 0.41153800 1.0 O O47 1 0.31628000 0.07581300 0.58846200 1.0 O O48 1 0.60824800 0.75000000 0.79894700 1.0 O O49 1 0.39175200 0.25000000 0.20105300 1.0 O O50 1 0.60824800 0.25000000 0.70105300 1.0 O O51 1 0.39175200 0.75000000 0.29894700 1.0 O O52 1 0.38170000 0.75000000 0.07802200 1.0 O O53 1 0.61830000 0.25000000 0.92197800 1.0 O O54 1 0.38170000 0.25000000 0.42197800 1.0 O O55 1 0.61830000 0.75000000 0.57802200 1.0 O O56 1 0.96362900 0.30469100 0.64933100 1.0 O O57 1 0.03637100 0.80469100 0.35066900 1.0 O O58 1 0.96362900 0.69530900 0.85066900 1.0 O O59 1 0.03637100 0.19530900 0.14933100 1.0 O O60 1 0.03637100 0.69530900 0.35066900 1.0 O O61 1 0.96362900 0.19530900 0.64933100 1.0 O O62 1 0.03637100 0.30469100 0.14933100 1.0 O O63 1 0.96362900 0.80469100 0.85066900 1.0