#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002168.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_9002168
loop_
_publ_author_name
'Pavese, A.'
'Artioli, G.'
'Hull, S.'
_publ_section_title
;
 In situ powder neutron diffraction of cation partitioning vs. pressure in
 Mg0.94Al2.04O4 synthetic spinel
 Sample at P = 38.1 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              905
_journal_page_last               912
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al2.041 Mg0.939 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                   8.0187
_cell_length_b                   8.0187
_cell_length_c                   8.0187
_cell_volume                     515.599
_database_code_amcsd             0002236
_diffrn_ambient_pressure         3.81e+06
_exptl_crystal_density_diffrn    3.655
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Mg.939 Al2.041 O4'
_cod_database_code               9002168
loop_
_space_group_symop_operation_xyz
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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
1/4-y,+z,1/4-x
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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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y,z,x
y,1/2+z,1/2+x
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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
Mg 0.12500 0.12500 0.12500 0.93870 0.02000
Al1 0.12500 0.12500 0.12500 0.04590 0.02000
Al2 0.50000 0.50000 0.50000 0.99750 0.00200
O 0.26079 0.26079 0.26079 1.00000 0.01190
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
;
2024-08-07T19:38:44+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'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002236
