#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001645.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_9001645
loop_
_publ_author_name
'Yang, H.'
'Ghose, S.'
_publ_section_title
;A transitional structural state and anomalous Fe-Mg order-disorder in Mg-rich
 orthopyroxene, (Mg0.75Fe0.25)2Si2O6 T = 1300 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              9
_journal_page_last               20
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'Fe0.249 Mg0.751 O3 Si'
_chemical_name_mineral           Enstatite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_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                   18.5132
_cell_length_b                   8.9809
_cell_length_c                   5.3243
_cell_formula_units_Z            16
_cell_volume                     885.246
_database_code_amcsd             0001697
_diffrn_ambient_temperature      1300
_exptl_crystal_density_diffrn    3.249
_cod_original_formula_sum        '(Mg.751 Fe.249) Si O3'
_cod_database_code               9001645
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
Mg1 0.37460 0.65020 0.90840 0.88100
Fe1 0.37460 0.65020 0.90840 0.11900
Mg2 0.37530 0.48700 0.40800 0.62100
Fe2 0.37530 0.48700 0.40800 0.37900
SiA 0.27170 0.33910 0.08290 1.00000
SiB 0.47730 0.33910 0.76120 1.00000
O1A 0.18490 0.34100 0.07880 1.00000
O1B 0.56420 0.34310 0.76370 1.00000
O2A 0.31260 0.49510 0.09180 1.00000
O2B 0.43630 0.49380 0.72230 1.00000
O3A 0.30180 0.23800 -0.15560 1.00000
O3B 0.45080 0.24050 0.51900 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001697
