#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/71/9007161.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_9007161
loop_
_publ_author_name
'Angel, R. J.'
'Shaw, C. S. J.'
'Gibbs, G. V.'
_publ_section_title
;
 Compression mechanisms of coesite
 Sample: X1air, in air, P = 0.0001 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              167
_journal_page_last               176
_journal_volume                  30
_journal_year                    2003
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Coesite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.330
_cell_angle_gamma                90
_cell_length_a                   7.1366
_cell_length_b                   12.3723
_cell_length_c                   7.1749
_cell_volume                     546.808
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.919
_[local]_cod_chemical_formula_sum_orig 'Si O2'
_cod_database_code               9007161
_amcsd_database_code             AMCSD#0008685
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_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
Si1 0.00717 0.00535 0.00738 -0.00093 0.00352 -0.00050
Si2 0.00803 0.00620 0.00694 -0.00035 0.00406 -0.00012
O1 0.01115 0.00698 0.01341 -0.00417 0.00599 -0.00260
O2 0.01288 0.01109 0.00758 0.00000 0.00657 0.00000
O3 0.01076 0.01218 0.01282 -0.00220 0.00812 -0.00039
O4 0.01269 0.01179 0.00699 -0.00263 0.00251 -0.00175
O5 0.01115 0.00574 0.01477 -0.00015 0.00638 0.00058
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_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