#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/15/9001592.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_9001592
loop_
_publ_author_name
'Northrup, P. A.'
'Leinenweber, K.'
'Parise, J. B.'
_publ_section_title
;
 The location of H in the high-pressure synthetic Al2SiO4(OH)2 topaz analogue
 Sample OH synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              401
_journal_page_last               404
_journal_volume                  79
_journal_year                    1994
_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_length_a                   4.7203
_cell_length_b                   8.9207
_cell_length_c                   8.4189
_cell_formula_units_Z            4
_cell_volume                     354.506
_database_code_amcsd             0001643
_exptl_crystal_density_diffrn    3.374
_cod_original_formula_sum        'Al2 Si O6 H2'
_cod_database_code               9001592
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
Al 0.90499 0.13210 0.07984 1.00000 0.00418
Si 0.40189 0.94045 0.25000 1.00000 0.00367
O1 0.71040 0.02620 0.25000 1.00000 0.00481
O2 0.44390 0.75610 0.25000 1.00000 0.00456
O3 0.21410 0.99290 0.09430 1.00000 0.00481
O-h 0.59060 0.25070 0.06590 1.00000 0.00659
H1 0.44300 0.19900 0.08800 0.50000 0.03420
H2 0.60700 0.28100 0.15100 0.50000 0.08992
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001643
