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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010293.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_9010293
loop_
_publ_author_name
'Palin, E. J.'
'Harrison, R. J.'
_publ_section_title
;
 A Monte Carlo investigation of the thermodynamics of cation ordering in
 2-3 spinels
 Note: theoretical atom sites using GULP
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1334
_journal_page_last               1345
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     MgFe2O4
_chemical_formula_sum            'Fe2 Mg O4'
_space_group_IT_number           91
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.8309
_cell_length_b                   5.8309
_cell_length_c                   8.2218
_cell_volume                     279.536
_exptl_crystal_density_diffrn    4.752
_[local]_cod_chemical_formula_sum_orig 'Mg Fe2 O4'
_cod_database_code               9010293
_amcsd_database_code             AMCSD#0004414
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,3/4-z
-y,x,1/4+z
-x,y,-z
-x,-y,1/2+z
-y,-x,1/4-z
y,-x,3/4+z
x,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg 0.25756 0.50000 0.75000
Fe1 0.74250 0.00000 0.25000
Fe2 0.25317 0.25317 0.37500
O1 0.25971 0.96702 0.50693
O2 0.73983 0.47624 0.02034