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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011033.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_1011033
loop_
_publ_author_name
'Barth, T F W'
'Posnjak, E'
_publ_section_title              'The Crystal Structure of Ilmenite'
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              265
_journal_page_last               270
_journal_volume                  88
_journal_year                    1934
_chemical_compound_source        'from Quincy, Massachusetts, U S A'
_chemical_formula_structural     'Fe (Ti O3)'
_chemical_formula_sum            'Fe O3 Ti'
_chemical_name_mineral           Ilmenite
_chemical_name_systematic        'Iron titanate'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                54.83
_cell_angle_beta                 54.83
_cell_angle_gamma                54.83
_cell_formula_units_Z            2
_cell_length_a                   5.52
_cell_length_b                   5.52
_cell_length_c                   5.52
_cell_volume                     104.6
_exptl_crystal_density_meas      4.78
_cod_original_sg_symbol_H-M      'R -3 R'
_cod_database_code               1011033
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 2 c 0.358 0.358 0.358 1. 0 d
Ti1 Ti4+ 2 c 0.142 0.142 0.142 1. 0 d
O1 O2- 6 f 0.555 -0.055 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Ti4+ 4.000
O2- -2.000