#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/20/9002096.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_9002096
loop_
_publ_author_name
'Redfern, S. A. T.'
'Harrison, R. J.'
'O'Neill H St C'
'Wood, D. R. R.'
_publ_section_title
;Thermodynamics and kinetics of cation ordering in MgAl2O4 spinel up to 1600 C
 from in situ neutron diffraction Data collected at ISIS, Rutherford Appleton
 Laboratory, U.K. T = 1873 K on heating cycle, MgAl2O4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              299
_journal_page_last               310
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al2 Mg O4'
_chemical_name_mineral           Spinel
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.20857
_cell_length_b                   8.20857
_cell_length_c                   8.20857
_cell_volume                     553.099
_database_code_amcsd             0002158
_diffrn_ambient_temperature      1873
_exptl_crystal_density_diffrn    3.417
_cod_original_cell_volume        553.098
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Mg Al2) O4'
_cod_database_code               9002096
loop_
_space_group_symop_operation_xyz
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
3/4-x,1/2+y,1/4-z
3/4-x,+y,3/4-z
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1/4-x,+y,1/4-z
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1/2-z,3/4+y,1/4+x
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1/2-x,1/4+z,3/4+y
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1/2-z,1/2-y,-x
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
1/2+y,+x,1/2+z
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-x,-z,-y
1/2-x,1/2-z,-y
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z,1/2+y,1/2+x
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1/2+z,1/2+y,+x
1/2+z,+y,1/2+x
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1/2-y,1/2-x,-z
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
3/4-y,3/4-z,+x
1/4-y,1/4-z,+x
1/4-y,3/4-z,1/2+x
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3/4+x,3/4+y,-z
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3/4-z,1/4-x,1/2+y
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3/4+y,1/4+z,1/2-x
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1/4+y,3/4+z,1/2-x
3/4-x,1/4-y,1/2+z
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1/2+y,1/4-z,3/4-x
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z,3/4-x,3/4-y
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3/4+y,-x,3/4+z
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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
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
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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
-x,1/2-y,1/2-z
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z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
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
Mg1 0.12500 0.12500 0.12500 0.65300 0.03037
Al1 0.12500 0.12500 0.12500 0.34700 0.03037
Al2 0.50000 0.50000 0.50000 0.82650 0.02694
Mg2 0.50000 0.50000 0.50000 0.17350 0.02694
O 0.26048 0.26048 0.26048 1.00000 0.03314
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:35+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al'  converted to 'Al1'
duplicated label 'Al' at index 2 converted to 'Al2'
the first duplicated label 'Mg'  converted to 'Mg1'
duplicated label 'Mg' at index 3 converted to 'Mg2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002158
