#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/82/9008228.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_9008228
loop_
_publ_author_name
'Peacor, D. R.'
_publ_section_title
;
 High-temperature single-crystal study of the cristobalite inversion
 Note: Cell has been corrected
 Sample: T = 179 C
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              274
_journal_page_last               298
_journal_volume                  138
_journal_year                    1973
_chemical_compound_source        'Ellora Caves, Hyderabad State, India'
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Cristobalite
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.993
_cell_length_b                   4.993
_cell_length_c                   7.005
_cell_formula_units_Z            4
_cell_volume                     174.635
_database_code_amcsd             0010751
_diffrn_ambient_temperature      452.15
_exptl_crystal_density_diffrn    2.285
_cod_original_formula_sum        'Si O2'
_cod_database_code               9008228
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,1/4+z
1/2-x,1/2+y,1/4-z
-x,-y,1/2+z
-y,-x,1/2-z
1/2+y,1/2-x,3/4+z
1/2+x,1/2-y,3/4-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 0.01483 0.01483 0.01506 0.00030 0.00229 -0.00229
O 0.05084 0.01783 0.02725 -0.00141 0.01002 0.00402
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.29665 0.29665 0.00000
O 0.24060 0.09660 0.17468
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010751
