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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/62/9006295.cif $
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#
# 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_9006295
loop_
_publ_author_name
'Boisen, M. B.'
'Gibbs, G. V.'
'Bukowinski, M. S. T.'
_publ_section_title
;
 Framework silica structures generated using simulated annealing
 with a potential energy function based on an H6Si2O7 molecule
 Sample: 12
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              269
_journal_page_last               284
_journal_volume                  21
_journal_year                    1994
_chemical_formula_structural     SiO2
_chemical_formula_sum            'O2 Si'
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.9184
_cell_angle_gamma                90
_cell_length_a                   6.8513
_cell_length_b                   7.3761
_cell_length_c                   6.7085
_cell_volume                     331.712
_exptl_crystal_density_diffrn    2.406
_[local]_cod_chemical_formula_sum_orig 'Si O2'
_cod_database_code               9006295
_amcsd_database_code             AMCSD#0007816
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,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
Si1 0.01054 0.00000 0.23495
Si2 0.31067 0.87196 0.57810
O1 0.00000 0.45864 0.50000
O2 0.00000 0.94815 0.00000
O3 0.12803 0.18858 0.29236
O4 0.13432 0.84126 0.37777
O5 0.21492 0.01077 0.72051