#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014509.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_9014509
loop_
_publ_author_name
'Kanzaki, M.'
_publ_section_title
;
 Crystal structure of a new high-pressure polymorph of topaz-OH
 P = 14 GPa, T = 1400 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1349
_journal_page_last               1352
_journal_paper_doi               10.2138/am.2010.3555
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.68 H0.68 O2 Si0.32'
_chemical_name_mineral           Topaz-OH
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.72318
_cell_length_b                   8.91480
_cell_length_c                   2.77276
_cell_volume                     116.750
_database_code_amcsd             0017560
_exptl_crystal_density_diffrn    3.415
_cod_original_formula_sum        'Al.68 Si.32 O2 H.68'
_cod_database_code               9014509
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
AlT 0.58760 0.44020 0.25000 0.01000 0.01630 Al 0
SiT 0.58760 0.44020 0.25000 0.20000 0.01630 Si 0
AlOc1 0.58120 0.85870 0.25000 0.60000 0.02130 Al 0
SiOc1 0.58120 0.85870 0.25000 0.11000 0.02130 Si 0
AlOc2 0.57900 0.62980 0.25000 0.07000 0.01630 Al 0
SiOc2 0.57900 0.62980 0.25000 0.01000 0.01630 Si 0
O1 0.58910 0.24820 0.25000 0.66000 0.02820 O 0
O-H1 0.58910 0.24820 0.25000 0.34000 0.02820 O 1
O2 0.23650 0.50980 0.25000 0.66000 0.03340 O 0
O-H2 0.23650 0.50980 0.25000 0.34000 0.03340 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:14+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017560
