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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011581.cif $
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#
# 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_9011581
loop_
_publ_author_name
'Angel, R. J.'
'Chopelas, A.'
'Ross, N. L.'
_publ_section_title
;
 Stability of high-density clinoenstatite at upper-mantle pressures
 Sample: P = 7.93 GPa
;
_journal_name_full               Nature
_journal_page_first              322
_journal_page_last               324
_journal_volume                  358
_journal_year                    1992
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Enstatite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.50
_cell_angle_gamma                90
_cell_length_a                   9.201
_cell_length_b                   8.621
_cell_length_c                   4.908
_cell_volume                     381.496
_diffrn_ambient_pressure         7.93e+06
_exptl_crystal_density_diffrn    3.496
_[local]_cod_chemical_formula_sum_orig 'Si Mg O3'
_cod_database_code               9011581
_amcsd_database_code             AMCSD#0011585
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si 0.29880 0.09150 0.21120 0.00367
Mg1 0.00000 0.90570 0.25000 0.00469
Mg2 0.00000 0.27420 0.25000 0.00722
O1 0.12150 0.09140 0.13900 0.00507
O2 0.38000 0.23760 0.36700 0.00507
O3 0.35700 0.06130 0.91500 0.00380