#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/50/9005021.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_9005021
loop_
_publ_author_name
'Kihara, K.'
_publ_section_title
;
 An X-ray study of the temperature dependence of the quartz structure
 Sample: at T = 697 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              63
_journal_page_last               77
_journal_paper_doi               10.1127/ejm/2/1/0063
_journal_volume                  2
_journal_year                    1990
_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                   4.9509
_cell_length_b                   4.9509
_cell_length_c                   5.4285
_cell_formula_units_Z            3
_cell_volume                     115.234
_database_code_amcsd             0006366
_diffrn_ambient_temperature      697
_exptl_crystal_density_diffrn    2.597
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005021
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 0.01639 0.01257 0.01418 0.00629 -0.00006 -0.00012
O 0.03669 0.02943 0.02926 0.02123 -0.00590 -0.01332
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.47640 0.00000 0.00000
O 0.41570 0.25550 0.12810
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006366
