#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008135.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_9008135
_chemical_name 'Bayerite'
loop_
_publ_author_name
'Rothbauer R'
'Zigan F'
'O'Daniel H'
_journal_name_full "Zeitschrift fur Kristallographie"
_journal_volume 125
_journal_year 1967
_journal_page_first 317
_journal_page_last 331
_publ_section_title
;
 Verfeinerung der struktur des bayerits, Al(OH)3
;
_chemical_formula_sum 'Al O3 H3'
_cell_length_a 5.062
_cell_length_b 8.671
_cell_length_c 4.713
_cell_angle_alpha 90
_cell_angle_beta 90.27
_cell_angle_gamma 90
_cell_volume 206.864
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Al   0.52700   0.16700  -0.01500   0.02786
O1   0.36500  -0.01100   0.21500   0.03040
O2   0.20400   0.17600   0.77700   0.03800
O3   0.34400   0.30800   0.22900   0.01013
H1   0.32000   0.52000   0.77000 ?
H2   0.79000   0.40000   0.73000 ?
H3   0.32000   0.31000   0.39000 ?