#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004031.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_9004031
loop_
_publ_author_name
'Nestola, F.'
'Gatta, G. D.'
'Ballaran, T. B.'
_publ_section_title
;
 The effect of Ca substitution on the elastic and
 structural behavior of orthoenstatite
 Locality: synthetic sample
 Sample: P = 3.36 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              809
_journal_page_last               815
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Ca0.07 Mg1.93 O6 Si2'
_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                   18.093
_cell_length_b                   8.750
_cell_length_c                   5.127
_cell_volume                     811.675
_diffrn_ambient_pressure         3.36e+06
_exptl_crystal_density_diffrn    3.304
_[local]_cod_chemical_formula_sum_orig 'Mg1.93 Ca.07 Si2 O6'
_cod_database_code               9004031
_amcsd_database_code             AMCSD#0004154
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_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
MgM2 0.00800 0.01300 0.00900 -0.00300 0.00100 -0.00600
CaM2 0.00800 0.01300 0.00900 -0.00300 0.00100 -0.00600
MgM1 0.00600 0.00900 0.00700 -0.00100 0.00000 0.00400
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
MgM2 0.37720 0.48230 0.35480 0.93000 0.01000
CaM2 0.37720 0.48230 0.35480 0.07000 0.01000
MgM1 0.37580 0.65580 0.86190 1.00000 0.00800
SiA 0.27100 0.34270 0.04280 1.00000 0.00570
SiB 0.47360 0.33820 0.80190 1.00000 0.00700
O1A 0.18240 0.33980 0.02780 1.00000 0.00700
O2A 0.30990 0.50420 0.03440 1.00000 0.00900
O3A 0.30300 0.22550 0.82010 1.00000 0.00700
O1B 0.56250 0.33960 0.80590 1.00000 0.01000
O2B 0.43370 0.48460 0.68860 1.00000 0.00600
O3B 0.44670 0.19450 0.60520 1.00000 0.01000