#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011027.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_1011027
_chemical_name_systematic          'Aluminium oxide hydroxide'
_chemical_name_mineral             'Diaspore'
_chemical_formula_structural       'Al O (O H)'
_chemical_formula_sum              'H Al O2'
_publ_section_title                'The Crystal Structure of Diaspore'
loop_
_publ_author_name                  'Ewing, F J'
_journal_name_full                 'Journal of Chemical Physics'
_journal_coden_ASTM                JCPSA6
_journal_volume                    3
_journal_year                      1935
_journal_page_first                203
_journal_page_last                 207
_cell_length_a                     4.4
_cell_length_b                     9.39
_cell_length_c                     2.84
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       117.3
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.4
_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 -0.036 0.146(1) -0.25 1.  0 d
  O1    O2-    4 c 0.27 -0.200(2) -0.25 1.  0 d
  O2    O2-    4 c -0.21 -0.052(2) -0.25 1.  0 d
  H1    H1+    4 c -1. -1. -1. 1.  0 dum