#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017026.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_9017026
loop_
_publ_author_name
'Gatta, G. D.'
'Bosi, F.'
'McIntyre, G. J.'
'Halenius, U.'
_publ_section_title
;
 Static positional disorder in ulvospinel: A single-crystal neutron diffraction study.
 Note:Crystal 2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              255
_journal_page_last               260
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2.111 O4 Ti0.889'
_chemical_name_mineral           Ulvospinel
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.5139
_cell_length_b                   8.5139
_cell_length_c                   8.5139
_cell_formula_units_Z            8
_cell_volume                     617.143
_database_code_amcsd             0020090
_exptl_crystal_density_diffrn    4.832
_cod_data_source_file            inputs/fixed/downloads/05/05657.cif
_cod_data_source_block           05657
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Fe2.111 Ti.889 O4'
_cod_database_code               9017026
loop_
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1/2+x,y,1/2+z
1/2+x,1/2+y,z
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1/4+z,1/2-x,3/4+y
1/4+z,-x,1/4+y
3/4-y,1/2+z,1/4-x
3/4-y,+z,3/4-x
1/4-y,1/2+z,3/4-x
1/4-y,+z,1/4-x
3/4+x,1/2-y,1/4+z
3/4+x,-y,3/4+z
1/4+x,1/2-y,3/4+z
1/4+x,-y,1/4+z
3/4-z,1/2+x,1/4-y
3/4-z,+x,3/4-y
1/4-z,1/2+x,3/4-y
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3/4+y,1/2-z,1/4+x
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1/4+y,1/2-z,3/4+x
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z,1/2+y,1/2+x
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1/2+z,+y,1/2+x
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1/2-y,1/2-x,-z
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1/4+z,3/4+x,1/2-y
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,+x
1/4-y,1/4-z,+x
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3/4+x,1/4+y,1/2-z
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1/4+x,1/4+y,-z
1/4+x,3/4+y,1/2-z
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,+y
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1/4-z,3/4-x,1/2+y
3/4+y,1/4+z,1/2-x
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z,3/4-x,3/4-y
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1/4-x,3/4-z,1/2+y
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1/4+z,3/4+y,1/2-x
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3/4-y,3/4-x,z
3/4-y,1/4-x,1/2+z
1/4-y,3/4-x,1/2+z
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1/4+x,3/4+z,1/2-y
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3/4-z,3/4-y,x
3/4-z,1/4-y,1/2+x
1/4-z,3/4-y,1/2+x
1/4-z,1/4-y,x
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3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
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1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
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z,x,y
z,1/2+x,1/2+y
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1/2+z,1/2+x,y
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1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
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
FeT 0.12500 0.12500 0.12500 1.00000 0.01120
FeM 0.50000 0.50000 0.50000 0.55570 0.00780
TiM 0.50000 0.50000 0.50000 0.44430 0.00780
O 0.26006 0.26006 0.26006 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020090
