#------------------------------------------------------------------------------
#$Date: 2016-11-14 10:45:24 +0100 (lun 14 de nov de 2016) $
#$Revision: 188428 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/45/1544549.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_1544549
loop_
_publ_author_name
'Matsui, M.'
'Komatsu, K.'
'Ikeda, E.'
'Sano-Furukawa, A.'
'Gotou, H.'
'Yagi, T.'
_publ_section_title
;
 The crystal structure of delta-Al(OH)3: Neutron diffraction measurements
 and ab initio calculations
;
_journal_name_full               'American Mineralogist'
_journal_page_first              854
_journal_page_last               859
_journal_volume                  96
_journal_year                    2011
_chemical_formula_sum            'Al H3 O3'
_chemical_name_common            'Al(OH)3 delta phase'
_chemical_name_mineral           delta-Al(OH)3
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.13972(17)
_cell_length_b                   7.2556(2)
_cell_length_c                   5.06349(16)
_cell_volume                     188.826(10)
_cod_data_source_file            AlOH3-delta-P212121.cif
_cod_data_source_block           delta-Al(OH)3
_cod_original_formula_sum        'Al O3 H3'
_cod_database_code               1544549
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Al 1.0 0.495(2) -0.000(2) 0.7595(16) Uiso 0.000600 Al
O1 1.0 0.9650(7) 0.2512(13) 0.3648(7) Uiso 0.004800 O
O2 1.0 0.8184(13) 0.4467(7) 0.9188(13) Uiso 0.003700 O
O3 1.0 0.8162(13) 0.0587(7) 0.9317(13) Uiso 0.007400 O
D1 1.0 0.8075(9) 0.2527(10) 0.4661(8) Uiso 0.020600 D
D2 1.0 0.5450(13) 0.5216(8) 0.2870(11) Uiso 0.023300 D
D3 1.0 0.8225(10) 0.2002(7) 0.9258(10) Uiso 0.017000 D
