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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000778.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_9000778
loop_
_publ_author_name
'Levien, L.'
'Prewitt, C. T.'
'Weidner, D. J.'
_publ_section_title
;
 Structure and elastic properties of quartz at pressure
 P = 48.6 kbar
;
_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                   4.739
_cell_length_b                   4.739
_cell_length_c                   5.279
_cell_volume                     102.673
_database_code_amcsd             0000792
_diffrn_ambient_pressure         4.86e+06
_exptl_crystal_density_diffrn    2.915
_cod_original_formula_sum        'Si O2'
_cod_database_code               9000778
loop_
_space_group_symop_operation_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 0.00742 0.00597 0.00551 0.00299 -0.00033 -0.00066
O 0.01280 0.01092 0.00918 0.00666 -0.00461 -0.00340
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.45510 0.00000 0.00000
O 0.40610 0.29120 0.10120