#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000061.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_1000061
loop_
_publ_author_name
'Rothbauer, R'
'Zigan, F'
'O'Daniel, H'
_publ_section_title
;
Verfeinerung der Struktur des Bayerits, Al (O H)3
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
_journal_page_first              317
_journal_page_last               331
_journal_volume                  125
_journal_year                    1967
_chemical_formula_structural     'Al (O H)3'
_chemical_formula_sum            'Al H3 O3'
_chemical_name_mineral           Bayerite
_chemical_name_systematic        'Aluminium hydroxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.062(1)
_cell_length_b                   8.671(2)
_cell_length_c                   4.713(1)
_cell_volume                     206.9
_database_code_amcsd             0010649
_exptl_crystal_density_diffrn    2.505
_refine_ls_R_factor_all          0.11
_cod_original_formula_sum        'H3 Al O3'
_cod_database_code               1000061
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,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 0.527(2) 0.167(2) -0.015(2) 1. 0 d
O1 O2- 4 e 0.365(4) -0.011(2) 0.215(6) 1. 0 d
O2 O2- 4 e 0.204(4) 0.176(3) 0.777(6) 1. 0 d
O3 O2- 4 e 0.344(3) 0.308(2) 0.229(6) 1. 0 d
H1 H1+ 4 e 0.32(1) 0.52(2) 0.77(1) 1. 0 d
H2 H1+ 4 e 0.79(1) 0.40(2) 0.73(1) 1. 0 d
H3 H1+ 4 e 0.32(1) 0.31(2) 0.39(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
H1+ 1.000