data_global
_chemical_name_mineral 'Titanomaghemite'
loop_
_publ_author_name
'Collyer S'
'Grimes N W'
'Vaughan D J'
'Longworth G'
_journal_name_full 'American Mineralogist'
_journal_volume 73 
_journal_year 1988
_journal_page_first 153
_journal_page_last 160
_publ_section_title
;
 Studies of the crystal structure and crystal chemistry of titanomaghemite
;
_database_code_amcsd 0001136
_chemical_compound_source 'Pretoria, South Africa'
_chemical_formula_sum 'Fe2.18 Ti.42 O4'
_cell_length_a 8.341
_cell_length_b 8.341
_cell_length_c 8.341
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 580.302
_exptl_crystal_density_diffrn      4.712
_symmetry_space_group_name_H-M 'P 43 3 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-z,1/2+x,1/2-y'
  '-y,1/2+z,1/2-x'
  '-x,1/2+y,1/2-z'
  '3/4-x,1/4+z,3/4+y'
  '3/4-z,1/4+y,3/4+x'
  '3/4-y,1/4+x,3/4+z'
  '1/4-x,1/4-z,1/4-y'
  '1/4-z,1/4-y,1/4-x'
  '1/4-y,1/4-x,1/4-z'
  '1/2-z,-x,1/2+y'
  '1/2-y,-z,1/2+x'
  '1/2-x,-y,1/2+z'
  '1/2+z,1/2-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2+x,1/2-y,-z'
  '3/4+x,3/4-z,1/4+y'
  '3/4+z,3/4-y,1/4+x'
  '3/4+y,3/4-x,1/4+z'
  '1/4+x,3/4+z,3/4-y'
  '1/4+z,3/4+y,3/4-x'
  '1/4+y,3/4+x,3/4-z'
  'z,x,y'
  'y,z,x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe3+   0.12500   0.36623  -0.11623   0.58000
Fe2+   0.12500   0.36623  -0.11623   0.12000
Ti4+   0.12500   0.36623  -0.11623   0.24000
Fe3+  -0.00444  -0.00444  -0.00444   0.96000
Fe3+   0.62500   0.62500   0.62500   0.28000
Fe2+   0.62500   0.62500   0.62500   0.06000
Ti4+   0.62500   0.62500   0.62500   0.12000
O1   0.38620   0.38620   0.38620   1.00000
O2   0.11790   0.13040   0.38370   1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe3+ 0.01181 0.00705 0.00705 -0.00099 -0.00099 -0.00271
Fe2+ 0.01181 0.00705 0.00705 -0.00099 -0.00099 -0.00271
Ti4+ 0.01181 0.00705 0.00705 -0.00099 -0.00099 -0.00271
Fe3+ 0.00645 0.00645 0.00645 -0.00011 -0.00011 -0.00011
Fe3+ 0.01343 0.01343 0.01343 0.00028 0.00028 0.00028
Fe2+ 0.01343 0.01343 0.01343 0.00028 0.00028 0.00028
Ti4+ 0.01343 0.01343 0.01343 0.00028 0.00028 0.00028
O1 0.00715 0.00715 0.00715 0.00127 0.00127 0.00127
O2 0.00793 0.01886 0.00811 -0.00141 0.00085 0.00268