#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004029.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_9004029
_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 = 0.0001 GPa
;
_chemical_formula_sum 'Mg1.93 Ca.07 Si2 O6'
_cell_length_a 18.2588
_cell_length_b 8.8229
_cell_length_c 5.1899
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 836.070
_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   0.37693   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