avogadro-data 1.2.0-3 / usr / share / avogadro / crystals / oxides / (MgAl2)O4-Spinel.cif

# Part of the Crystallography Open Database
# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://cod.ibt.lt/cod/cif/9/9002044.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_9002044
loop_
_publ_author_name
'Redfern, S. A. T.'
'Harrison, R. J.'
'O'Neill H St C'
'Wood, D. R. R.'
_publ_section_title
;
 Thermodynamics and kinetics of cation ordering in MgAl2O4 spinel up to 1600 C
 from in situ neutron diffraction
 Data collected at IPNS, Argonne National Laboratory,
 T = 299 K on heating cycle, MgAl2O4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              299
_journal_page_last               310
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al2 Mg 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                   8.08360
_cell_length_b                   8.08360
_cell_length_c                   8.08360
_cell_volume                     528.220
_diffrn_ambient_temperature      299
_exptl_crystal_density_diffrn    3.578
_[local]_cod_cif_authors_sg_H-M  'F d 3 m'
_[local]_cod_chemical_formula_sum_orig '(Mg Al2) O4'
_cod_database_code               9002044
_amcsd_database_code             AMCSD#0002105
loop_
_symmetry_equiv_pos_as_xyz
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x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,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
1/4+z,-x,1/4+y
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
3/4+x,1/2-y,1/4+z
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
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1/4+y,-z,1/4+x
3/4-x,1/2+y,1/4-z
3/4-x,+y,3/4-z
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1/2-z,-y,1/2-x
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z,1/2+y,1/2+x
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1/2+z,+y,1/2+x
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1/2-y,1/2-x,-z
1/2-y,-x,1/2-z
3/4+z,1/4+x,1/2-y
3/4+z,3/4+x,-y
1/4+z,1/4+x,-y
1/4+z,3/4+x,1/2-y
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,+x
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1/4-y,3/4-z,1/2+x
3/4+x,1/4+y,1/2-z
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1/4+x,1/4+y,-z
1/4+x,3/4+y,1/2-z
3/4-z,1/4-x,1/2+y
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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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3/4-y,+x,3/4-z
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3/4+x,1/2-z,1/4+y
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3/4-x,1/4-z,1/2+y
1/4-x,3/4-z,1/2+y
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1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
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
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1/4+x,3/4+z,1/2-y
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3/4-z,3/4-y,x
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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
1/4+y,1/4+x,-z
-z,-x,-y
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1/2-z,1/2-x,-y
y,z,x
y,1/2+z,1/2+x
1/2+y,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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-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
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 0.78200 0.00277
Al 0.12500 0.12500 0.12500 0.21800 0.00277
Al 0.50000 0.50000 0.50000 0.89100 0.00365
Mg 0.50000 0.50000 0.50000 0.10900 0.00365
O 0.26171 0.26171 0.26171 1.00000 0.00640