#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003480.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_9003480
loop_
_publ_author_name
'Meducin, F.'
'Redfern, S. A. T.'
'Le Godec, Y.'
'Stone, H. J.'
'Tucker, M. G.'
'Dove, M. T.'
'Marshall, W. G.'
_publ_section_title
;
 Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
 diffraction up to 1600 K and 3.2 GPa
 Sample at T = 549 K and P = 0.4 GPa, inversion parameter x = .262
;
_journal_name_full               'American Mineralogist'
_journal_page_first              981
_journal_page_last               986
_journal_volume                  89
_journal_year                    2004
_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_length_a                   8.0727
_cell_length_b                   8.0727
_cell_length_c                   8.0727
_cell_formula_units_Z            8
_cell_volume                     526.086
_database_code_amcsd             0003570
_diffrn_ambient_pressure         4e+05
_diffrn_ambient_temperature      549
_exptl_crystal_density_diffrn    3.592
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Mg Al2) O4'
_cod_database_code               9003480
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
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,-y,1/2-x
y,1/2+x,1/2+z
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1/2+y,+x,1/2+z
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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
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3/4-y,3/4-z,+x
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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
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3/4-z,1/4-x,1/2+y
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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,3/4+z,1/2-x
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1/2+y,1/4-z,3/4-x
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1/2-x,3/4+y,1/4+z
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z,3/4-x,3/4-y
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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
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3/4+x,3/4+z,-y
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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
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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
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
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1/2-x,-y,1/2-z
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
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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
MgT 0.12500 0.12500 0.12500 0.73800 0.01090
AlT 0.12500 0.12500 0.12500 0.26200 0.01090
AlOct 0.50000 0.50000 0.50000 0.86900 0.01830
MgOct 0.50000 0.50000 0.50000 0.13100 0.01830
O 0.26206 0.26206 0.26206 1.00000 0.00460
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003570
