#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016943.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_9016943
loop_
_publ_author_name
'Jacob, D.'
'Palatinus, L.'
'Cuvillier, P.'
'Leroux, H.'
'Domeneghetti, C.'
'Camara, F.'
_publ_section_title
;
 Ordering state in orthopyroxene as determined by precession electron diffraction
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1526
_journal_page_last               1534
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source
'Wilson Terrane, North Victoria Land, Antarctica'
_chemical_formula_sum            'Fe0.296 Mg0.704 O3 Si'
_chemical_name_mineral           Enstatite
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.3022
_cell_length_b                   8.8816
_cell_length_c                   5.2082
_cell_formula_units_Z            16
_cell_volume                     846.608
_database_code_amcsd             0020253
_exptl_crystal_density_diffrn    3.444
_cod_data_source_file            inputs/fixed/downloads/05/05571.cif
_cod_data_source_block           05571
_cod_original_formula_sum        '(Fe.296 Mg.704) Si O3'
_cod_database_code               9016943
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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 0.37572 0.65432 0.87012 0.15500 0.00805
MgM1 0.37572 0.65432 0.87012 0.84500 0.00805
MgM2 0.37783 0.48401 0.36401 0.56200 0.01025
FeM2 0.37783 0.48401 0.36401 0.43800 0.01025
SiA 0.27165 0.34083 0.05069 1.00000 0.00705
SiB 0.47378 0.33678 0.79655 1.00000 0.00699
O1A 0.18360 0.33901 0.03946 1.00000 0.00863
O1B 0.56236 0.33842 0.79762 1.00000 0.00870
O2A 0.31119 0.50097 0.04912 1.00000 0.01006
O2B 0.43343 0.48423 0.69310 1.00000 0.01035
O3A 0.30274 0.22748 -0.17301 1.00000 0.01083
O3B 0.44741 0.19873 0.59763 1.00000 0.01065
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020253
