#------------------------------------------------------------------------------
#$Date: 2010-01-20 10:24:45 +0200 (Wed, 20 Jan 2010) $
#$Revision: 950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001577.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_9001577
loop_
_publ_author_name
'Hazen R M'
'Finger L W'
'Ko J'
_publ_section_title
;
 Effects of pressure on Mg-Fe ordering in orthopyroxene synthesized at 11.3 GPa
 and 1600 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1336
_journal_page_last               1339
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Fe0.44 Mg0.56 O3 Si'
_chemical_name_mineral           Pyroxene
_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                   18.312
_cell_length_b                   8.917
_cell_length_c                   5.217
_cell_volume                     851.874
_exptl_crystal_pressure_history  'synthesized at 11.3 GPa'
_exptl_crystal_thermal_history   'synthesized at 11.3 GPa and 1600 C'
_[local]_cod_chemical_formula_sum_orig '(Mg.56 Fe.44) Si O3'
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
Mg1 0.37566 0.65433 0.87255 0.72000
Fe1 0.37566 0.65433 0.87255 0.28000
Fe2 0.37783 0.48396 0.36615 0.60000
Mg2 0.37783 0.48396 0.36615 0.40000
SiA 0.27171 0.34044 0.05148 1.00000
SiB 0.47378 0.33632 0.79433 1.00000
O1A 0.18380 0.33869 0.04139 1.00000
O2A 0.31110 0.49979 0.05281 1.00000
O3A 0.30263 0.23023 -0.17567 1.00000
O1B 0.56223 0.33733 0.79453 1.00000
O2B 0.43342 0.48406 0.69513 1.00000
O3B 0.44736 0.20115 0.59377 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
Mg1 0.00849 0.00798 0.00636 0.00025 -0.00073 0.00005
Fe1 0.00849 0.00798 0.00636 0.00025 -0.00073 0.00005
Fe2 0.01053 0.01043 0.00700 -0.00108 -0.00218 0.00005
Mg2 0.01053 0.01043 0.00700 -0.00108 -0.00218 0.00005
SiA 0.00697 0.00761 0.00605 -0.00083 0.00010 0.00026
SiB 0.00697 0.00713 0.00568 0.00033 -0.00010 0.00024
O1A 0.00697 0.01176 0.00823 -0.00008 0.00029 0.00035
O2A 0.01189 0.01011 0.00814 -0.00149 0.00058 0.00082
O3A 0.00849 0.01490 0.00756 -0.00033 -0.00010 -0.00415
O1B 0.00697 0.01184 0.00892 -0.00058 -0.00010 0.00144
O2B 0.00985 0.01120 0.00956 0.00066 -0.00073 0.00243
O3B 0.00900 0.01136 0.00818 -0.00008 0.00044 -0.00186