data_global
_chemical_name_mineral 'Ilmenite'
loop_
_publ_author_name
'Yamanaka T'
'Komatsu Y'
'Nomori H'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 34 
_journal_year 2007
_journal_page_first 307
_journal_page_last 318
_publ_section_title
;
 Electron density distribution of FeTiO3 ilmenite under high pressure analyzed
 by MEM using single crystal diffraction intensities
 Sample: P = 3.6 Gpa
;
_database_code_amcsd 0009083
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe Ti O3'
_cell_length_a 5.0678
_cell_length_b 5.0678
_cell_length_c 13.9956
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 311.287
_exptl_crystal_density_diffrn      4.856
_symmetry_space_group_name_H-M 'R -3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe   0.00000   0.00000   0.35570   0.00494
Ti   0.00000   0.00000   0.14641   0.00393
O   0.31690   0.02330   0.24538   0.00418
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
Fe 0.00500 0.00500 0.00486 0.00250 0.00000 0.00000
Ti 0.00370 0.00370 0.00443 0.00185 0.00000 0.00000
O 0.00370 0.00430 0.00484 0.00230 0.00055 0.00039