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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/08/9010888.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_9010888
loop_
_publ_author_name
'Gatta, G. D.'
'Rinaldi, R.'
'Knight, K. S.'
'Molin, G.'
'Artioli, G.'
_publ_section_title
;
 High temperature structural and thermoelastic behaviour of mantle
 orthopyroxene: an in situ neutron powder diffraction study
 Sample: T = 1,200 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              185
_journal_page_last               200
_journal_volume                  34
_journal_year                    2007
_chemical_formula_sum            'Al0.03 Fe0.15 Mg1.82 O6 Si1.97'
_chemical_name_mineral           Enstatite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_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                   18.4588
_cell_length_b                   8.9638
_cell_length_c                   5.2848
_cell_volume                     874.428
_exptl_crystal_density_diffrn    3.111
_[local]_cod_chemical_formula_sum_orig 'Mg1.82 Fe.15 Si1.97 Al.03 O6'
_cod_database_code               9010888
_amcsd_database_code             AMCSD#0008997
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
_atom_site_U_iso_or_equiv
MgM1 0.38140 0.65040 0.89530 0.91900 0.04519
FeM1 0.38140 0.65040 0.89530 0.07100 0.04519
MgM2 0.37230 0.48480 0.37150 0.90100 0.05034
FeM2 0.37230 0.48480 0.37150 0.07900 0.05034
SiA 0.27100 0.34640 0.06550 1.00000 0.01735
SiB 0.47570 0.34230 0.77140 0.97000 0.01735
AlB 0.47570 0.34230 0.77140 0.03000 0.01735
O1A 0.18540 0.33830 0.05820 1.00000 0.01959
O1B 0.56320 0.34270 0.78230 1.00000 0.01959
O2A 0.31130 0.50290 0.04740 1.00000 0.01959
O2B 0.43240 0.49640 0.70680 1.00000 0.01959
O3A 0.30270 0.23680 -0.16910 1.00000 0.01959
O3B 0.45030 0.20930 0.57390 1.00000 0.01959