#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004031
_chemical_name 'Enstatite'
loop_
_publ_author_name
'Nestola F'
'Gatta G D'
'Ballaran T B'
_journal_name_full "American Mineralogist"
_journal_volume 91
_journal_year 2006
_journal_page_first 809
_journal_page_last 815
_publ_section_title
;
 The effect of Ca substitution on the elastic and
 structural behavior of orthoenstatite
 Locality: synthetic sample
 Sample: P = 3.36 GPa
;
_chemical_formula_sum 'Mg1.93 Ca.07 Si2 O6'
_cell_length_a 18.093
_cell_length_b 8.750
_cell_length_c 5.127
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 811.675
_symmetry_space_group_name_H-M 'P b c a'
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_Uiso_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