#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/38/9003874.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_9003874
loop_
_publ_author_name
'Balan, E.'
'Lazzeri, M.'
'Morin, G.'
'Mauri, F.'
_publ_section_title
;
 First-principles study of the OH-stretching modes of gibbsite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              115
_journal_page_last               119
_journal_paper_doi               10.2138/am.2006.1922
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'hypothetical structure calculated with DFT'
_chemical_formula_sum            'Al H3 O3'
_chemical_name_mineral           Gibbsite
_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                 94.54
_cell_angle_gamma                90
_cell_length_a                   8.742
_cell_length_b                   5.112
_cell_length_c                   9.801
_cell_formula_units_Z            8
_cell_volume                     436.624
_database_code_amcsd             0003998
_exptl_crystal_density_diffrn    2.373
_cod_original_formula_sum        'Al O3 H3'
_cod_database_code               9003874
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
Al1 0.16800 0.53100 -0.00300
Al2 0.33600 0.02500 -0.00300
O1 0.17400 0.21900 -0.11200
O2 0.66900 0.65500 -0.10300
O3 0.49800 0.13300 -0.10600
O4 -0.02000 0.63200 -0.10800
O5 0.30300 0.71600 -0.10500
O6 0.82200 0.14600 -0.10200
H1 0.07200 0.13800 -0.12300
H2 0.57400 0.55100 -0.10200
H3 0.49400 0.10800 -0.20700
H4 -0.04900 0.81700 -0.11300
H5 0.30000 0.71800 -0.20600
H6 0.80700 0.16200 -0.20300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003998
