#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000449.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_9000449
loop_
_publ_author_name
'Ohashi, Y.'
'Burnham, C. W.'
'Finger, L. W.'
_publ_section_title
;
 The effect of Ca-Fe substitution on the clinopyroxene crystal structure
 Fs85Wo15
;
_journal_name_full               'American Mineralogist'
_journal_page_first              423
_journal_page_last               434
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'Ca0.3 Fe1.7 O6 Si2'
_chemical_name_mineral           Ferrosilite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.39
_cell_angle_gamma                90
_cell_length_a                   9.779
_cell_length_b                   9.088
_cell_length_c                   5.258
_cell_formula_units_Z            4
_cell_volume                     445.928
_database_code_amcsd             0000460
_exptl_crystal_density_diffrn    3.860
_cod_original_formula_sum        'Si2 Fe1.7 Ca.3 O6'
_cod_database_code               9000449
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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 0.04610 0.33870 0.25690 1.00000
SiB 0.54550 0.83730 0.24360 1.00000
Fe1 0.25120 0.65430 0.24540 1.00000
Fe2 0.25340 0.01820 0.24430 0.70000
Ca2 0.25340 0.01820 0.24430 0.30000
O1a 0.87290 0.34070 0.16010 1.00000
O2a 0.11820 0.49480 0.34230 1.00000
O3a 0.10020 0.22990 0.51720 1.00000
O1b 0.37190 0.83600 0.14990 1.00000
O2b 0.62800 0.98730 0.36560 1.00000
O3b 0.60380 0.71920 0.49830 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000460
