#------------------------------------------------------------------------------
#$Date: 2008-03-10 09:25:41 +0100 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$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
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            'Si2 Fe1.71 Mg.25 Ca.04 O6'
_chemical_name_mineral           Ferrosilite
_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_volume                     871.073
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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
SiA 0.00378 0.00653 0.00509 -0.00067 0.00034 -0.00029
SiB 0.00446 0.00657 0.00506 0.00067 0.00000 0.00034
Fe1 0.00738 0.00794 0.00704 -0.00008 -0.00049 -0.00029
Mg1 0.00738 0.00794 0.00704 -0.00008 -0.00049 -0.00029
Fe2 0.01030 0.01191 0.00898 -0.00101 -0.00225 0.00031
Ca2 0.01030 0.01191 0.00898 -0.00101 -0.00225 0.00031
O1a 0.00378 0.00802 0.00788 0.00000 0.00049 -0.00060
O2a 0.00807 0.00649 0.00713 -0.00135 -0.00049 -0.00036
O3a 0.00549 0.01244 0.00633 -0.00034 0.00020 -0.00254
O1b 0.00412 0.00939 0.00921 0.00000 -0.00005 0.00055
O2b 0.00910 0.00839 0.00851 0.00211 0.00200 0.00122
O3b 0.00635 0.01071 0.00791 -0.00118 0.00083 -0.00271