#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008135.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_9008135
loop_
_publ_author_name
'Rothbauer, R.'
'Zigan, F.'
'O'Daniel H'
_publ_section_title
;
 Verfeinerung der struktur des bayerits, Al(OH)3
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              317
_journal_page_last               331
_journal_volume                  125
_journal_year                    1967
_chemical_formula_sum            'Al H3 O3'
_chemical_name_mineral           Bayerite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.27
_cell_angle_gamma                90
_cell_length_a                   5.062
_cell_length_b                   8.671
_cell_length_c                   4.713
_cell_formula_units_Z            4
_cell_volume                     206.864
_exptl_crystal_density_diffrn    2.505
_cod_original_formula_sum        'Al O3 H3'
_cod_database_code               9008135
loop_
_symmetry_equiv_pos_as_xyz
x,y,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_U_iso_or_equiv
Al 0.52700 0.16700 -0.01500 0.02786
O1 0.36500 -0.01100 0.21500 0.03040
O2 0.20400 0.17600 0.77700 0.03800
O3 0.34400 0.30800 0.22900 0.01013
H1 0.32000 0.52000 0.77000 ?
H2 0.79000 0.40000 0.73000 ?
H3 0.32000 0.31000 0.39000 ?
_cod_duplicate_entry 1000061
