#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001578.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_9001578
loop_
_publ_author_name
'Downs, R. T.'
'Palmer, D. C.'
_publ_section_title
;
 The pressure behavior of alpha cristobalite
 P = room pressure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              9
_journal_page_last               14
_journal_volume                  79
_journal_year                    1994
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Cristobalite
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9717
_cell_length_b                   4.9717
_cell_length_c                   6.9223
_cell_volume                     171.104
_exptl_crystal_density_diffrn    2.332
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1628'
_[local]_cod_chemical_formula_sum_orig 'Si O2'
_cod_database_code               9001578
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,1/4+z
1/2-x,1/2+y,1/4-z
-x,-y,1/2+z
-y,-x,1/2-z
1/2+y,1/2-x,3/4+z
1/2+x,1/2-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.30028 0.30028 0.00000
O 0.23920 0.10440 0.17870
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
Si 0.00964 0.00964 0.00973 -0.00038 0.00139 -0.00139
O 0.03055 0.01077 0.01505 -0.00163 0.00471 0.00087