/usr/share/avogadro/crystals/oxides/SiO2-Quartz-beta.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/9/9005025.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_9005025
loop_
_publ_author_name
'Kihara, K.'
_publ_section_title
;
An X-ray study of the temperature dependence of the quartz structure
Sample: at T = 848 K
;
_journal_name_full 'European Journal of Mineralogy'
_journal_page_first 63
_journal_page_last 77
_journal_volume 2
_journal_year 1990
_chemical_formula_sum 'O2 Si'
_chemical_name_mineral Quartz
_space_group_IT_number 180
_symmetry_space_group_name_Hall 'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 62 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_length_a 4.9965
_cell_length_b 4.9965
_cell_length_c 5.4570
_cell_volume 117.982
_diffrn_ambient_temperature 848
_exptl_crystal_density_diffrn 2.537
_[local]_cod_chemical_formula_sum_orig 'Si O2'
_cod_database_code 9005025
_amcsd_database_code AMCSD#0006312
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,x-y,1/3-z
x-y,x,1/3+z
y,x,2/3-z
-y,x-y,2/3+z
-x+y,y,-z
-x,-y,z
-x,-x+y,1/3-z
-x+y,-x,1/3+z
-y,-x,2/3-z
y,-x+y,2/3+z
x-y,-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
Si 0.02646 0.02011 0.01991 0.01005 0.00000 0.00000
O 0.04942 0.05464 0.05853 0.02471 0.00000 -0.03218
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.50000 0.00000 0.00000
O 0.41520 0.20760 0.16667
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