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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/46/1534642.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1534642
loop_
_publ_author_name
'Liu, H.'
'Tse, J.S.'
'Hu, J.'
'Liu, Z.'
'Wang, L.'
'Weidner, D.J.'
'Chen, J.'
'Meng, Y.'
'Mao, H.-K.'
'Haeusermann, D.'
_publ_section_title
;
 Structural Refinement of the High-Pressure Phase of Aluminium
 Trihydroxide: In-Situ High-Pressure Angle Dispersive Synchrotron X-ray
 Diffraction and Theoretical Studies
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              8857
_journal_page_last               8860
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'Al H3 O3'
_chemical_name_systematic        'Al (O H)3'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6857
_cell_length_b                   5.0521
_cell_length_c                   9.4954
_cell_volume                     416.668
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Liu_JPCBFK_2005_1554.cif
_cod_data_source_block           H3Al1O3
_cod_original_cell_volume        416.6679
_cod_original_formula_sum        'H3 Al1 O3'
_cod_database_code               1534642
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.2981 0.7221 0.9006 1 0.0
O3 O-2 0.8201 0.1453 0.8925 1 0.0
O1 O-2 0.981 0.6394 0.8952 1 0.0
Al1 Al+3 0.3326 0.014 0.9947 1 0.0
