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