#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/13/9001374.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_9001374
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 W, T = 1173 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1455
_journal_page_last               1458
_journal_volume                  76
_journal_year                    1991
_chemical_formula_sum            'Al2.01 Mg0.99 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                   8.14616
_cell_length_b                   8.14616
_cell_length_c                   8.14616
_cell_volume                     540.579
_database_code_amcsd             0001408
_diffrn_ambient_temperature      1173
_exptl_crystal_density_diffrn    3.497
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Mg.99 Al2.01) O4'
_cod_database_code               9001374
loop_
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1/2+x,y,1/2+z
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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
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1/4+x,-y,1/4+z
3/4-z,1/2+x,1/4-y
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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 0.67000 0.01507
Al1 0.12500 0.12500 0.12500 0.33000 0.01507
Al2 0.50000 0.50000 0.50000 0.84000 0.01862
Mg2 0.50000 0.50000 0.50000 0.16000 0.01862
O 0.26141 0.26141 0.26141 1.00000 0.01621
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
;
2024-08-07T19:38:13+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 0001408
