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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9001114
loop_
_publ_author_name
'Collyer, S.'
'Grimes, N. W.'
'Vaughan, D. J.'
'Longworth, G.'
_publ_section_title
;
 Studies of the crystal structure and crystal chemistry of titanomaghemite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              153
_journal_page_last               160
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum            'Fe2.18 O4 Ti0.42'
_chemical_name_mineral           Titanomaghemite
_space_group_IT_number           212
_symmetry_space_group_name_Hall  'P 4acd 2ab 3'
_symmetry_space_group_name_H-M   'P 43 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.341
_cell_length_b                   8.341
_cell_length_c                   8.341
_cell_formula_units_Z            8
_cell_volume                     580.302
_exptl_crystal_density_diffrn    4.712
_cod_original_formula_sum        'Fe2.18 Ti.42 O4'
_cod_database_code               9001114
loop_
_symmetry_equiv_pos_as_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
Fe1 0.12500 0.36623 -0.11623 0.70000
Ti1 0.12500 0.36623 -0.11623 0.24000
Fe2 -0.00444 -0.00444 -0.00444 0.96000
Fe3 0.62500 0.62500 0.62500 0.34000
Ti3 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
