#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014339.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_9014339
loop_
_publ_author_name
'Fregola, R. A.'
'Bosi, F.'
'Skogby, H.'
'Halenius, U.'
_publ_section_title
;
 Cation ordering over short-range and long-range scales
 in the MgAl2O4-CuAl2O4 series
 Sample: CuAl90dw
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1821
_journal_page_last               1827
_journal_paper_doi               10.2138/am.2012.4177
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Cu0.69 Mg0.31 O4'
_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                   8.0857
_cell_length_b                   8.0857
_cell_length_c                   8.0857
_cell_formula_units_Z            8
_cell_volume                     528.631
_database_code_amcsd             0019569
_exptl_crystal_density_diffrn    4.256
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Cu.69 Mg.31 Al2 O4'
_cod_database_code               9014339
_amcsd_formula_title             (Cu.69Mg.31)Al2O4
loop_
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1/2+x,y,1/2+z
1/2+x,1/2+y,z
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1/4+z,1/2-x,3/4+y
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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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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
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1/4+z,3/4+y,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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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
CuT 0.12500 0.12500 0.12500 0.43000
MgT 0.12500 0.12500 0.12500 0.31000
AlT 0.12500 0.12500 0.12500 0.26000
CuM 0.50000 0.50000 0.50000 0.13000
AlM 0.50000 0.50000 0.50000 0.87000
O 0.26191 0.26191 0.26191 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019569
