#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000240.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_9000240
loop_
_publ_author_name
'Burnham, C. W.'
'Ohashi, Y.'
'Hafner, S. S.'
'Virgo, D.'
_publ_section_title
;Cation distribution and atomic thermal vibrations in an iron-rich
 orthopyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              850
_journal_page_last               876
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Ca0.04 Fe1.71 Mg0.25 O6 Si2'
_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                   18.405
_cell_length_b                   9.0338
_cell_length_c                   5.2390
_cell_formula_units_Z            8
_cell_volume                     871.073
_database_code_amcsd             0000247
_exptl_crystal_density_diffrn    3.894
_cod_original_formula_sum        'Si2 Fe1.71 Mg.25 Ca.04 O6'
_cod_database_code               9000240
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
SiA 0.27194 0.33944 0.04905 1.00000
SiB 0.47343 0.33490 0.79113 1.00000
Fe1 0.37566 0.65424 0.87451 0.75000
Mg1 0.37566 0.65424 0.87451 0.25000
Fe2 0.37795 0.48456 0.36682 0.96000
Ca2 0.37795 0.48456 0.36682 0.04000
O1a 0.18427 0.33889 0.03899 1.00000
O2a 0.31130 0.49661 0.05755 1.00000
O3a 0.30229 0.23575 -0.18414 1.00000
O1b 0.56154 0.33620 0.78991 1.00000
O2b 0.43335 0.48202 0.69459 1.00000
O3b 0.44735 0.20274 0.58737 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000247
