#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/9/9007746.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_9007746
_chemical_name 'Ba(OH)2.3H2O'
loop_
_publ_author_name
'Lutz H D'
'Kellersohn T'
'Vogt T'
_journal_name_full "Acta Crystallographica, Section C"
_journal_volume 46
_journal_year 1990
_journal_page_first 361
_journal_page_last 363
_publ_section_title
;
 Hydrogen bonding in barium hydroxide trihydrate by neutron diffraction
;
_chemical_formula_sum 'Ba O5 H8'
_cell_length_a 7.640
_cell_length_b 11.403
_cell_length_c 5.965
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 519.664
_symmetry_space_group_name_H-M 'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba   0.54520   0.25000   0.92140
O1   0.40130   0.25000   0.48050
O2   0.73650   0.39930   0.63130
O3   0.56430   0.41750   0.24250
H1   0.45570   0.31800   0.40160
H21   0.80430   0.47270   0.66670
H22   0.67650   0.41160   0.48290
H3   0.46690   0.46880   0.25040