#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/69/9006976.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_9006976
loop_
_publ_author_name
'Harrison, R. J.'
'Redfern, S. A. T.'
_publ_section_title
;
 Short- and long-range ordering in the ilmenite-hematite solid solution
 Sample: ilm60, T = 399 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1007/s002690100167
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe1.4 O3 Ti0.6'
_chemical_name_mineral           Ilmenite
_space_group_IT_number           148
_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_length_a                   5.09101
_cell_length_b                   5.09101
_cell_length_c                   13.9543
_cell_formula_units_Z            6
_cell_volume                     313.218
_database_code_amcsd             0008561
_diffrn_ambient_temperature      672.15
_exptl_crystal_density_diffrn    4.928
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Fe1.4 Ti.6) O3'
_cod_database_code               9006976
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_occupancy
_atom_site_U_iso_or_equiv
FeA 0.00000 0.00000 0.35554 0.83400 0.01530
TiA 0.00000 0.00000 0.35554 0.16600 0.01530
FeB 0.00000 0.00000 0.14257 0.56600 0.01530
TiB 0.00000 0.00000 0.14257 0.43400 0.01530
O 0.31180 0.01120 0.24770 1.00000 0.01300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008561
