#------------------------------------------------------------------------------
#$Date: 2016-02-16 12:49:47 +0000 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/09/9010964.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_9010964
loop_
_publ_author_name
'Balan, E.'
'Blanchard, M.'
'Hochepied, J.-F.'
'Lazzeri, M.'
_publ_section_title
;Surface modes in the infrared spectrum of hydrous minerals: the OH stretching
 modes of bayerite Locality: synthetic
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              279
_journal_page_last               285
_journal_paper_doi               10.1007/s00269-008-0221-y
_journal_volume                  35
_journal_year                    2008
_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                   5.096
_cell_length_b                   8.729
_cell_length_c                   9.489
_cell_volume                     422.095
_exptl_crystal_density_diffrn    2.455
_cod_original_formula_sum        'Al O3 H3'
_cod_database_code               9010964
loop_
_symmetry_equiv_pos_as_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
Al1 0.52490 0.16470 -0.00350
Al2 0.03030 0.33170 -0.00380
O1 0.12700 0.50800 0.38660
O2 0.35030 0.32710 0.10770
O3 0.71680 0.31200 0.38530
O4 0.87360 0.49060 0.11220
O5 0.65410 0.67690 0.39810
O6 0.28110 0.68710 0.11470
H1 0.04260 0.50480 0.29230
H2 0.31550 0.29410 0.20590
H3 0.75480 0.27590 0.28870
H4 0.68770 0.46360 0.12480
H5 0.55230 0.58170 0.38670
H6 0.35910 0.59070 0.14580