#------------------------------------------------------------------------------
#$Date: 2016-10-27 12:17:23 +0300 (Thu, 27 Oct 2016) $
#$Revision: 187623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/43/1544375.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_1544375
loop_
_publ_author_name
'Komatsu, K.'
'Kuribayashi, T.'
'Kudoh, Y.'
'Kagi, H.'
_publ_section_title
;
 Crystal structures of high-pressure phases in the alumina-water system:
 I. single crystal X-ray diffraction and molecular dynamics simulation of
 eta-Al(OH)3
;
_journal_name_full               'Z. Kristallogr.'
_journal_page_first              1
_journal_page_last               12
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'Al H3 O3'
_chemical_name_common            'Al(OH)3 gibbsite'
_chemical_name_mineral           gibbsite
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 94.55(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.675(1)
_cell_length_b                   5.0690(7)
_cell_length_c                   9.726(1)
_cell_volume                     426.34(9)
_cod_data_source_file            AlOH3-gibbsite.cif
_cod_data_source_block           gibbsite
_cod_original_formula_sum        'Al O3 H3'
_cod_database_code               1544375
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
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
Al1 1.0 0.16788(5) 0.52910(9) -0.00220(5) Uiso 0.006937 Al
Al2 1.0 0.33442(5) 0.02359(9) -0.00236(5) Uiso 0.007093 Al
O1 1.0 0.17810(10) 0.2182(2) -0.11160(10) Uiso 0.009192 O
O2 1.0 0.66950(10) 0.6560(2) -0.10270(10) Uiso 0.008648 O
O3 1.0 0.49840(10) 0.1304(2) -0.10450(10) Uiso 0.009323 O
O4 1.0 -0.02040(10) 0.6291(2) -0.10710(10) Uiso 0.008476 O
O5 1.0 0.29700(10) 0.7175(2) -0.10580(10) Uiso 0.009578 O
O6 1.0 0.81920(10) 0.1488(2) -0.10190(10) Uiso 0.008974 O
H1 1.0 0.098(3) 0.153(6) -0.127(3) Uiso 0.035000 H
H2 1.0 0.595(3) 0.570(6) -0.103(3) Uiso 0.041000 H
H3 1.0 0.498(3) 0.107(5) -0.192(2) Uiso 0.026000 H
H4 1.0 -0.056(3) 0.778(6) -0.117(3) Uiso 0.060000 H
H5 1.0 0.294(3) 0.718(6) -0.188(2) Uiso 0.030000 H
H6 1.0 0.807(2) 0.152(5) -0.189(2) Uiso 0.016000 H
