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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/9/00/62/9006296.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_9006296
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: 13
;
_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                 100.2277
_cell_angle_gamma                90
_cell_length_a                   6.6211
_cell_length_b                   7.9963
_cell_length_c                   5.4115
_cell_volume                     281.955
_exptl_crystal_density_diffrn    2.831
_[local]_cod_chemical_formula_sum_orig 'Si O2'
_cod_database_code               9006296
_amcsd_database_code             AMCSD#0007817
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 0.19117 0.50000 0.28369
Si2 0.24400 0.12610 0.20584
O1 0.31674 0.51016 0.57183
O2 0.13270 0.30628 0.22617
O3 0.32872 0.55266 0.07655
O4 0.00574 0.62869 0.74487