#------------------------------------------------------------------------------
#$Date: 2016-12-04 13:59:35 +0200 (Sun, 04 Dec 2016) $
#$Revision: 188871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/47/1544716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544716
loop_
_publ_author_name
'Ohgaki, K.'
'Ohgaki, M.'
'Tanaka, K.'
'Marumo, F.'
'Takei, H.'
_publ_section_title
;
 Electron-density distribution in ilmenite-type crystals, IV. Iron (II)
 titanium (IV) trioxide, FeTiO3
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              179
_journal_page_last               190
_journal_volume                  14
_journal_year                    1989
_chemical_formula_sum            'Fe O3 Ti'
_chemical_name_common            FeTiO3
_chemical_name_mineral           ilmenite
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.08854(7)
_cell_length_b                   5.08854(7)
_cell_length_c                   14.0924(3)
_cell_volume                     316.011(9)
_cod_data_source_file            FeTiO3.cif
_cod_data_source_block           FeTiO3
_cod_original_formula_sum        'Fe Ti O3'
_cod_database_code               1544716
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
FeTi 0.9500 0.000000 0.000000 0.355420(10) Biso 0.599809 Fe
FeTi 0.0500 0.000000 0.000000 0.355420(10) Biso 0.599809 Ti
TiFe 0.9100 0.000000 0.000000 0.146400 Biso 0.478917 Ti
TiFe 0.0800 0.000000 0.000000 0.146400 Biso 0.478917 Fe
O 1.0 0.31725(9) 0.02352(9) 0.24495(3) Biso 0.496024 O
