#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016646.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_9016646
loop_
_publ_author_name
'Zigan, F.'
'Joswig, W.'
'Burger, N.'
_publ_section_title
;
 Die wasserstoffpositionen im bayerit, Al(OH)3
 Note: T = 4 K
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              255
_journal_page_last               273
_journal_volume                  148
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H3 O3'
_chemical_name_mineral           Bayerite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.26
_cell_angle_gamma                90
_cell_length_a                   5.0626
_cell_length_b                   8.6719
_cell_length_c                   9.4254
_cell_formula_units_Z            8
_cell_volume                     413.793
_database_code_amcsd             0019360
_exptl_crystal_density_diffrn    2.504
_cod_original_formula_sum        'Al O3 H3'
_cod_database_code               9016646
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al1 0.51140 0.16420 0.00040 0.01659
Al2 0.03260 0.33150 -0.00150 0.01659
O1 0.12990 0.50720 0.38750 0.00633
O2 0.35730 0.32540 0.10200 0.00633
O3 0.71220 0.30570 0.38290 0.00633
O4 0.88190 0.49280 0.11110 0.00633
O5 0.65780 0.67470 0.39880 0.00633
O6 0.28290 0.69380 0.11420 0.00633
H1 0.05270 0.50200 0.29400 0.02330
H2 0.31620 0.30340 0.20640 0.02330
H3 0.74580 0.27500 0.28830 0.02330
H4 0.69340 0.46570 0.12850 0.02330
H5 0.56020 0.58330 0.38830 0.02330
H6 0.35980 0.60060 0.15230 0.02330
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019360
