#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/33/9013321.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_9013321
loop_
_publ_author_name
'Antao, S. M.'
'Hassan, I.'
'Wang, J.'
'Lee, P. L.'
'Toby, B. H.'
_publ_section_title
;State-of-the-art high-resolution powder x-ray diffraction (HRPXRD)
 illustrated with Rietveld structure refinement of quartz, sodalite,
 tremolite, and meionite Locality: not specified
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1501
_journal_page_last               1509
_journal_paper_doi               10.3749/canmin.46.5.1501
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'not specified'
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_space_group_IT_number           154
_symmetry_space_group_name_Hall  'P 32 2"'
_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                   4.913437
_cell_length_b                   4.913437
_cell_length_c                   5.405118
_cell_formula_units_Z            3
_cell_volume                     113.007
_database_code_amcsd             0006212
_exptl_crystal_density_diffrn    2.649
_cod_original_formula_sum        'Si O2'
_cod_database_code               9013321
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,2/3+z
-x,-x+y,2/3-z
-x+y,-x,1/3+z
x-y,-y,1/3-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 0.00733 0.00590 0.00535 0.00294 0.00027 0.00055
O 0.01200 0.01050 0.01180 0.00650 -0.00290 -0.00400
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si 0.47000 0.00000 0.66667 0.00620
O 0.41460 0.26780 0.78543 0.01090
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006212
