#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/64/9006423.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_9006423
loop_
_publ_author_name
'Hugh-Jones D A'
'Chopelas, A.'
'Angel, R. J.'
_publ_section_title
;
 Tetrahedral compression in (Mg,Fe)SiO3 orthopyroxenes
 Sample: P = .83 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              301
_journal_page_last               310
_journal_paper_doi               10.1007/s002690050042
_journal_volume                  24
_journal_year                    1997
_chemical_formula_sum            'Fe O3 Si'
_chemical_name_mineral           Ferrosilite
_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                   18.3988
_cell_length_b                   9.0444
_cell_length_c                   5.2245
_cell_formula_units_Z            16
_cell_volume                     869.389
_database_code_amcsd             0008005
_diffrn_ambient_pressure         8.3e+05
_exptl_crystal_density_diffrn    4.032
_cod_original_formula_sum        'Fe Si O3'
_cod_database_code               9006423
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_U_iso_or_equiv
FeM1 0.37580 0.65420 0.87170 0.00671
FeM2 0.37790 0.48430 0.36380 0.00684
SiTA 0.27210 0.33960 0.04660 0.00405
SiTB 0.47330 0.33500 0.79040 0.00241
O1a 0.18560 0.34200 0.03600 0.00405
O2a 0.31180 0.49900 0.05800 0.00798
O3a 0.30210 0.23400 0.81300 0.00431
O1b 0.56110 0.33700 0.78700 0.00532
O2b 0.43160 0.48000 0.69300 0.00519
O3b 0.44670 0.20400 0.59000 0.00849
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008005
