#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/9/9000240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000240
_chemical_name 'Ferrosilite'
loop_
_publ_author_name
'Burnham C W'
'Ohashi Y'
'Hafner S S'
'Virgo D'
_journal_name_full "American Mineralogist"
_journal_volume 56
_journal_year 1971
_journal_page_first 850
_journal_page_last 876
_publ_section_title
;
 Cation distribution and atomic thermal vibrations in an iron-rich orthopyroxene
;
_chemical_formula_sum 'Si2 Fe1.71 Mg.25 Ca.04 O6'
_cell_length_a 18.405
_cell_length_b 9.0338
_cell_length_c 5.2390
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 871.073
_symmetry_space_group_name_H-M 'P b c a'
loop_
_symmetry_equiv_pos_as_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