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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/68/9006876.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_9006876
loop_
_publ_author_name
'Redfern, S. A. T.'
'Artioli, G.'
'Rinaldi, R.'
'Henderson, C. M. B.'
'Knight, K. S.'
'Wood, B. J.'
_publ_section_title
;
 Octahedral cation ordering in olivine at high temperature. II: an in situ
 neutron powder diffraction study on synthetic MgFeSiO4 (Fa50)
 Sample: T = 200 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              630
_journal_page_last               637
_journal_paper_doi               10.1007/s002690000109
_journal_volume                  27
_journal_year                    2000
_chemical_formula_sum            'Fe Mg O4 Si'
_chemical_name_mineral           Olivine
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.8065
_cell_length_b                   10.3759
_cell_length_c                   6.0609
_cell_volume                     302.268
_database_code_amcsd             0008458
_diffrn_ambient_temperature      473.15
_exptl_crystal_density_diffrn    3.785
_cod_original_formula_sum        '(Fe Mg) Si O4'
_cod_database_code               9006876
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
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
FeM1 0.00000 0.00000 0.00000 0.53700 0.00967
MgM1 0.00000 0.00000 0.00000 0.46300 0.00967
FeM2 0.99180 0.27880 0.25000 0.46300 0.00719
MgM2 0.99180 0.27880 0.25000 0.53700 0.00719
Si 0.42510 0.09770 0.25000 1.00000 0.00356
O1 0.76800 0.09180 0.25000 1.00000 0.01309
O2 0.21740 0.45150 0.25000 1.00000 0.00826
O3 0.28260 0.16400 0.03480 1.00000 0.00847