#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000353.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_9000353
_chemical_name 'Ferrohypersthene'
loop_
_publ_author_name
'Smyth J R'
_journal_name_full "American Mineralogist"
_journal_volume 58
_journal_year 1973
_journal_page_first 636
_journal_page_last 648
_publ_section_title
;
 An orthopyroxene structure up to 850 C
 T = 20 C
;
_chemical_formula_sum 'Si2 Mg.636 Fe1.331 Ca.032 O6'
_cell_length_a 18.337
_cell_length_b 8.971
_cell_length_c 5.232
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 860.670
_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   0.27182   0.33967   0.05188   1.00000
Sib   0.47391   0.33560   0.79182   1.00000
Mg1   0.37546   0.65459   0.87652   0.57400
Fe1   0.37546   0.65459   0.87652   0.42500
Fe2   0.37779   0.48398   0.39643   0.90600
Mg2   0.37779   0.48398   0.39643   0.06200
Ca2   0.37779   0.48398   0.39643   0.03200
O1a   0.18380   0.33760   0.04410   1.00000
O2a   0.31130   0.49910   0.05700   1.00000
O3a   0.30230   0.23470  -0.17900   1.00000
O1b   0.56230   0.33610   0.79100   1.00000
O2b   0.43400   0.48420   0.69650   1.00000
O3b   0.44750   0.20340   0.58800   1.00000