#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/64/9016434.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_9016434
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: CuAl70bm
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1821
_journal_page_last               1827
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Cu0.44 Mg0.56 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                   8.0846
_cell_length_b                   8.0846
_cell_length_c                   8.0846
_cell_volume                     528.416
_database_code_amcsd             0019568
_exptl_crystal_density_diffrn    4.011
_[local]_cod_cif_authors_sg_H-M  'F d 3 m'
_[local]_cod_chemical_formula_sum_orig '(Cu.44 Mg.56 Al2) O4'
_cod_database_code               9016434
loop_
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1/2+x,y,1/2+z
1/2+x,1/2+y,z
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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
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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+x,1/2-y
3/4-y,1/4-z,1/2+x
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3/4+x,1/4+y,1/2-z
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1/4+x,3/4+y,1/2-z
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1/4-z,1/4-x,+y
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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
3/4+x,3/4+z,-y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
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y,z,x
y,1/2+z,1/2+x
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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
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loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CuT 0.00690 0.00690 0.00690 0.00000 0.00000 0.00000
MgT 0.00690 0.00690 0.00690 0.00000 0.00000 0.00000
AlT 0.00690 0.00690 0.00690 0.00000 0.00000 0.00000
CuM 0.00550 0.00550 0.00550 -0.00023 -0.00023 -0.00023
MgM 0.00550 0.00550 0.00550 -0.00023 -0.00023 -0.00023
AlM 0.00550 0.00550 0.00550 -0.00023 -0.00023 -0.00023
O 0.01020 0.01020 0.01020 0.00010 0.00010 0.00010
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 0.26000
MgT 0.12500 0.12500 0.12500 0.50000
AlT 0.12500 0.12500 0.12500 0.24000
CuM 0.50000 0.50000 0.50000 0.09000
MgM 0.50000 0.50000 0.50000 0.03000
AlM 0.50000 0.50000 0.50000 0.88000
O 0.26200 0.26200 0.26200 1.00000