#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/73/9017337.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_9017337
loop_
_publ_author_name
'Lee, S.'
'Xu, H.'
_publ_section_title
;
 Using powder XRD and pair distribution function to determine anisotropic
 atomic displacement parameters of orthorhombic tridymite and
 tetragonal cristobalite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_paper_doi               10.1107/S2052520619000933
_journal_volume                  75
_journal_year                    2019
_chemical_compound_source        'rhyolitic rock, New Mexico, USA'
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Tridymite
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.7549
_cell_length_b                   5.0335
_cell_length_c                   8.2118
_cell_volume                     361.876
_database_code_amcsd             0020744
_exptl_crystal_density_diffrn    2.206
_cod_data_source_file            inputs/fixed/downloads/11/11594.cif
_cod_data_source_block           11594
_cod_original_formula_sum        'Si O2'
_cod_database_code               9017337
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
x,-y,-z
1/2+x,1/2-y,-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+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 0.03300 0.03100 0.02400 0.00300 0.00400 0.00700
O1 0.04900 0.04300 0.02500 0.00000 0.00000 0.00300
O2 0.02200 0.02600 0.03500 0.00000 0.00600 0.00000
O3 0.01900 0.01500 0.02200 0.00200 -0.00600 0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si 0.16720 0.54590 0.18770 0.02930
O1 0.33150 0.00000 0.50000 0.03900
O2 0.00000 0.55870 0.25000 0.02770
O3 0.25220 0.31390 0.27290 0.01870
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020744
