#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017056.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_9017056
loop_
_publ_author_name
'Bosi, F.'
'Halenius, U.'
'Skogby, H.'
_publ_section_title
;
 Crystal chemistry of the ulvospinel-qandilite series.
 Note: sample T5
;
_journal_name_full               'American Mineralogist'
_journal_page_first              847
_journal_page_last               851
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe1.106 Mg0.918 O4 Ti0.98'
_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                   8.4946
_cell_length_b                   8.4946
_cell_length_c                   8.4946
_cell_formula_units_Z            8
_cell_volume                     612.955
_database_code_amcsd             0020137
_exptl_crystal_density_diffrn    4.226
_cod_data_source_file            inputs/fixed/downloads/05/05777.cif
_cod_data_source_block           05777
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Mg.918 Fe1.106 Ti.98 O4'
_cod_database_code               9017056
loop_
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x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,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
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
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
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3/4-x,+y,3/4-z
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1/2+x,3/4-z,1/4-y
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1/2-z,-y,1/2-x
y,1/2+x,1/2+z
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1/2+y,1/2+x,+z
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1/2-x,1/2-z,-y
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z,1/2+y,1/2+x
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1/2-y,-x,1/2-z
3/4+z,1/4+x,1/2-y
3/4+z,3/4+x,-y
1/4+z,1/4+x,-y
1/4+z,3/4+x,1/2-y
3/4-y,1/4-z,1/2+x
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1/4-y,1/4-z,+x
1/4-y,3/4-z,1/2+x
3/4+x,1/4+y,1/2-z
3/4+x,3/4+y,-z
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
1/4-z,1/4-x,+y
1/4-z,3/4-x,1/2+y
3/4+y,1/4+z,1/2-x
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1/4+y,1/4+z,-x
1/4+y,3/4+z,1/2-x
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3/4-y,+x,3/4-z
1/4+x,1/2-z,3/4+y
1/4+x,-z,1/4+y
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3/4-z,1/2+y,1/4-x
3/4-z,+y,3/4-x
1/4+y,1/2-x,3/4+z
1/4+y,-x,1/4+z
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3/4+y,-x,3/4+z
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3/4-x,1/4-z,1/2+y
1/4-x,3/4-z,1/2+y
1/4-x,1/4-z,y
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
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
1/4-y,1/4-x,z
3/4+x,3/4+z,-y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
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
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
1/4+y,1/4+x,-z
-z,-x,-y
-z,1/2-x,1/2-y
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
-x,-y,-z
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1/2-x,1/2-y,-z
z,x,y
z,1/2+x,1/2+y
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
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
MgT 0.12500 0.12500 0.12500 0.35200 0.01081
FeT 0.12500 0.12500 0.12500 0.64800 0.01081
MgM 0.50000 0.50000 0.50000 0.28300 0.00853
FeM 0.50000 0.50000 0.50000 0.22900 0.00853
TiM 0.50000 0.50000 0.50000 0.49000 0.00853
O 0.26108 0.26108 0.26108 1.00000 0.01320
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020137
