#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007161.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_9007161
_chemical_name 'Coesite'
loop_
_publ_author_name
'Angel R J'
'Shaw C S J'
'Gibbs G V'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 30
_journal_year 2003
_journal_page_first 167
_journal_page_last 176
_publ_section_title
;
 Compression mechanisms of coesite
 Sample: X1air, in air, P = 0.0001 GPa
;
_chemical_formula_sum 'Si O2'
_cell_length_a 7.1366
_cell_length_b 12.3723
_cell_length_c 7.1749
_cell_angle_alpha 90
_cell_angle_beta 120.330
_cell_angle_gamma 90
_cell_volume 546.808
_symmetry_space_group_name_H-M 'C 1 2/c 1'
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_Uiso_or_equiv
Si1   0.14023   0.10836   0.07236   0.00673
Si2   0.50676   0.15804   0.54067   0.00694
O1   0.00000   0.00000   0.00000   0.01064
O2   0.50000   0.11637   0.75000   0.00993
O3   0.26630   0.12316   0.94020   0.01099
O4   0.31100   0.10382   0.32800   0.01169
O5   0.01730   0.21194   0.47890   0.01064