#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/13/9001373.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_9001373
loop_
_publ_author_name
'Peterson, R. C.'
'Lager, G. A.'
'Hitterman, R. L.'
_publ_section_title
;
 A time-of-flight neutron powder diffraction study of MgAl2O4 at temperatures
 up to 1273 K
 sample UC, T = 1123 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1455
_journal_page_last               1458
_journal_volume                  76
_journal_year                    1991
_chemical_formula_sum            'Al1.99 Mg1.01 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                   8.13991
_cell_length_b                   8.13991
_cell_length_c                   8.13991
_cell_volume                     539.335
_database_code_amcsd             0001407
_diffrn_ambient_temperature      1123
_exptl_crystal_density_diffrn    3.503
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Mg1.01 Al1.99) O4'
_cod_database_code               9001373
loop_
_space_group_symop_operation_xyz
x,y,z
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1/2+x,y,1/2+z
1/2+x,1/2+y,z
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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
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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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1/4+z,3/4+x,1/2-y
3/4-y,1/4-z,1/2+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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1/2-z,-x,1/2-y
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y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
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1/2-y,-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
Mg1 0.12500 0.12500 0.12500 0.71000 0.01317
Al1 0.12500 0.12500 0.12500 0.29000 0.01317
Al2 0.50000 0.50000 0.50000 0.85000 0.01722
Mg2 0.50000 0.50000 0.50000 0.15000 0.01722
O 0.26180 0.26180 0.26180 1.00000 0.01532
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
;
2024-08-07T19:38:12+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 0001407
