data_global _chemical_name_mineral 'Pseudobrookite' loop_ _publ_author_name 'Pauling L' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 73 _journal_year 1930 _journal_page_first 97 _journal_page_last 113 _publ_section_title ; The crystal structure of pseudobrookite _cod_database_code 1011342 ; _database_code_amcsd 0018179 _chemical_formula_sum 'Ti Fe2 O5' _cell_length_a 3.725 _cell_length_b 9.79 _cell_length_c 9.93 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 362.125 _exptl_crystal_density_diffrn 4.394 _symmetry_space_group_name_H-M 'C m c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ti1 0.00000 0.19000 0.25000 Fe1 0.00000 0.13500 0.56000 O1 0.00000 0.73000 0.25000 O2 0.00000 0.04500 0.11000 O3 0.00000 0.31000 0.09500