#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008750.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_1008750
_chemical_name_systematic          'Aluminium oxide hydroxide'
_chemical_name_mineral             'Diaspore'
_chemical_compound_source
;
from Redondo, Uruguay, and from Chester, Pennsylvania
;
_chemical_formula_structural       'Al O (O H)'
_chemical_formula_sum            'Al H O2'
_[local]_cod_chemical_formula_sum_orig 'H Al O2'
_publ_section_title
;
A Single Crystal Neutron Diffraction Study of Diaspore, Al O
;
loop_
_publ_author_name
  'Busing, W R'
  'Levy, H A'
_journal_name_full                 'Acta Crystallographica (1,1948-23,1967)'
_journal_coden_ASTM                ACCRA9
_journal_volume                    11
_journal_year                      1958
_journal_page_first                798
_journal_page_last                 803
_cell_length_a                     4.401(1)
_cell_length_b                     9.421(4)
_cell_length_c                     2.845(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       118.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,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 c 0.0451(8) -0.1446(3) 0.25 1.  0 d
  O1    O2-    4 c 0.7120(5) 0.1989(2) 0.25 1.  0 d
  O2    O2-    4 c 0.1970(5) 0.0532(2) 0.25 1.  1 d
  H1    H1+    4 c 0.4095(9) 0.0876(4) 0.25 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Al1   0.34(10) 0.06(9) 0. 0.15(8) 0. 0.31(23)
  O1    0.31(7) -0.10(2) 0. 0.37(5) 0. 0.11(11)
  O2    0.28(7) 0.05(6) 0. 0.25(5) 0. 0.56(13)
  H1    0.86(12) -0.03(12) 0. 1.68(12) 0. 1.63(33)
_refine_ls_R_factor_all            0.039
_cod_database_code 1008750