#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011081.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_1011081
_chemical_name_systematic          'Aluminium hydroxide'
_chemical_name_mineral             'Gibbsite'
_chemical_compound_source          'from Langesundsfjord, Brevig, Norway'
_chemical_formula_structural       'Al (O H)3'
_chemical_formula_sum            'Al H3 O3'
_[local]_cod_chemical_formula_sum_orig 'H3 Al O3'
_publ_section_title
;
The crystal structure of Hydrargillite Al (O H)3
;
loop_
_publ_author_name                  'Megaw, H D'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    87
_journal_year                      1934
_journal_page_first                185
_journal_page_last                 204
_cell_length_a                     8.641(1)
_cell_length_b                     5.070(1)
_cell_length_c                     9.720(4)
_cell_angle_alpha                  90
_cell_angle_beta                   85.43(8)
_cell_angle_gamma                  90
_cell_volume                       424.5
_cell_formula_units_Z              8
_exptl_crystal_density_meas        2.42
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  O2-   -2.000
  H1+    1.000
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 0.177 0.52 -0.005 1.  0 d
  Al2   Al3+   4 e 0.333 0.02 -0.005 1.  0 d
  O1    O2-    4 e 0.182 0.202 -0.11 1.  1 d
  O2    O2-    4 e 0.682 0.672 -0.11 1.  1 d
  O3    O2-    4 e 0.515 0.132 -0.11 1.  1 d
  O4    O2-    4 e -0.015 0.632 -0.11 1.  1 d
  O5    O2-    4 e 0.298 0.702 -0.1 1.  1 d
  O6    O2-    4 e 0.838 0.172 -0.1 1.  1 d
  H1    H1+    4 e -1. -1. -1. 6.  0 dum
_cod_database_code 1011081