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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/20/00/1200016.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_1200016
loop_
_publ_author_name
'Saalfeld, H'
'Wedde, M'
_publ_section_title
;
Refinement of the crystal structure of gibbsite, Al (O H)3
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
_journal_page_first              129
_journal_page_last               135
_journal_volume                  139
_journal_year                    1974
_chemical_formula_structural     'Al (O H)3'
_chemical_formula_sum            'Al H3 O3'
_chemical_name_mineral           Gibbsite
_chemical_name_systematic        'Aluminium hydroxide'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.54(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.684(1)
_cell_length_b                   5.078(1)
_cell_length_c                   9.736(2)
_cell_volume                     428.0
_exptl_crystal_density_meas      2.4
_refine_ls_R_factor_all          0.032
_[local]_cod_chemical_formula_sum_orig 'H3 Al O3'
_cod_database_code               1200016
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 e 0.1679(1) 0.5295(2) -0.0023(1) 1. 0 d
Al2 Al3+ 4 e 0.3344(1) 0.0236(2) -0.0024(1) 1. 0 d
O1 O2- 4 e 0.1779(2) 0.2183(4) -0.1115(2) 1. 0 d
O2 O2- 4 e 0.6692(2) 0.6558(4) -0.1023(2) 1. 0 d
O3 O2- 4 e 0.4984(2) 0.1315(4) -0.1044(2) 1. 0 d
O4 O2- 4 e -0.0205(2) 0.6293(4) -0.1068(2) 1. 0 d
O5 O2- 4 e 0.2971(2) 0.7178(4) -0.1052(2) 1. 0 d
O6 O2- 4 e 0.8194(2) 0.1491(4) -0.1015(2) 1. 0 d
H1 H1+ 4 e 0.101(6) 0.152(10) -0.124(5) 1. 0 d
H2 H1+ 4 e 0.595(6) 0.573(10) -0.098(5) 1. 0 d
H3 H1+ 4 e 0.503(5) 0.137(10) -0.190(5) 1. 0 d
H4 H1+ 4 e -0.029(5) 0.801(10) -0.107(4) 1. 0 d
H5 H1+ 4 e 0.293(6) 0.724(11) -0.196(6) 1. 0 d
H6 H1+ 4 e 0.815(5) 0.160(9) -0.190(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
H1+ 1.000