#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004029.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_9004029
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 = 0.0001 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                   18.2588
_cell_length_b                   8.8229
_cell_length_c                   5.1899
_cell_volume                     836.070
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.208
_[local]_cod_chemical_formula_sum_orig 'Mg1.93 Ca.07 Si2 O6'
_cod_database_code               9004029
_amcsd_database_code             AMCSD#0004152
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 0.00980 0.01220 0.00850 -0.00260 -0.00160 -0.00160
CaM2 0.00980 0.01220 0.00850 -0.00260 -0.00160 -0.00160
MgM1 0.00740 0.00670 0.00610 0.00000 -0.00070 0.00040
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 0.37693 0.48481 0.36233 0.93000 0.01020
CaM2 0.37693 0.48481 0.36233 0.07000 0.01020
MgM1 0.37569 0.65408 0.86810 1.00000 0.00670
SiA 0.27146 0.34153 0.04929 1.00000 0.00550
SiB 0.47419 0.33778 0.79680 1.00000 0.00550
O1A 0.18349 0.33970 0.03650 1.00000 0.00670
O2A 0.31076 0.50220 0.04360 1.00000 0.00820
O3A 0.30291 0.22460 0.82860 1.00000 0.00880
O1B 0.56276 0.34000 0.79870 1.00000 0.00690
O2B 0.43337 0.48420 0.69210 1.00000 0.01000
O3B 0.44767 0.19860 0.59910 1.00000 0.00860