/usr/share/avogadro/crystals/oxides/SiO2-Cristobalite.cif is in avogadro-data 1.2.0-3.
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# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://cod.ibt.lt/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_chemical_formula_sum_orig 'Si O2'
_cod_database_code 9001578
_amcsd_database_code AMCSD#0001628
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_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
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
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