#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000775.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_9000775
loop_
_publ_author_name
'Levien, L.'
'Prewitt, C. T.'
'Weidner, D. J.'
_publ_section_title
;
 Structure and elastic properties of quartz at pressure
 P = 1 atm
;
_journal_name_full               'American Mineralogist'
_journal_page_first              920
_journal_page_last               930
_journal_volume                  65
_journal_year                    1980
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.916
_cell_length_b                   4.916
_cell_length_c                   5.4054
_cell_volume                     113.131
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.646
_[local]_cod_chemical_formula_sum_orig 'Si O2'
_cod_database_code               9000775
_amcsd_database_code             AMCSD#0000788
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,2/3-z
-y,x-y,2/3+z
-x,-x+y,1/3-z
-x+y,-x,1/3+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 0.00854 0.00716 0.00725 0.00358 -0.00001 -0.00002
O 0.01745 0.01322 0.01229 0.00973 -0.00291 -0.00408
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.46970 0.00000 0.00000
O 0.41350 0.26690 0.11910