#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001514.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_9001514
loop_
_publ_author_name
'Wunder, B.'
'Rubie, D. C.'
'Ross, C. R.'
'Medenbach, O.'
'Seifert, F.'
'Schreyer, W.'
_publ_section_title
;
 Synthesis, stability, and properties of Al2SiO4(OH)2: A fully hydrated
 analogue of topaz
;
_journal_name_full               'American Mineralogist'
_journal_page_first              285
_journal_page_last               297
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Al2 H2 O6 Si'
_chemical_name_mineral           Topaz
_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                   4.7238
_cell_length_b                   8.9473
_cell_length_c                   8.3900
_cell_volume                     354.605
_database_code_amcsd             0001552
_exptl_crystal_density_diffrn    3.373
_cod_original_cell_volume        354.606
_cod_original_formula_sum        'Al2 Si O6 H2'
_cod_database_code               9001514
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_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
Al 0.00980 0.00890 0.01370 0.00020 0.00020 0.00000
Si 0.00900 0.00880 0.01450 0.00000 0.00000 0.00000
O1 0.00880 0.00950 0.01500 -0.00060 0.00000 0.00000
O2 0.01080 0.01020 0.01500 -0.00030 0.00000 0.00000
O3 0.01010 0.01000 0.01360 0.00100 0.00060 0.00000
OH 0.01060 0.01220 0.01670 0.00210 0.00010 0.00160
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Al -0.09480 0.13220 0.07980 Al 0
Si 0.40190 -0.05950 0.25000 Si 0
O1 -0.28970 0.02610 0.25000 O 0
O2 0.05540 0.25580 0.25000 O 0
O3 0.21420 -0.00690 0.09400 O 0
O-H -0.41030 0.25080 0.06650 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
;
2023-05-10T18:47:24+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 0001552
