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#$Date: 2014-10-25 19:56:42 +0100 (Sat, 25 Oct 2014) $
#$Revision: 125874 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007746.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007746
loop_
_publ_author_name
'Lutz, H. D.'
'Kellersohn, T.'
'Vogt, T.'
_publ_section_title
;
 Hydrogen bonding in barium hydroxide trihydrate by neutron diffraction
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              361
_journal_page_last               363
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     Ba(OH)2.3H2O
_chemical_formula_sum            'Ba H8 O5'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.640
_cell_length_b                   11.403
_cell_length_c                   5.965
_cell_volume                     519.664
_exptl_crystal_density_diffrn    2.881
_[local]_cod_chemical_formula_sum_orig 'Ba O5 H8'
_cod_database_code               9007746
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.01450 0.01730 0.01090 0.00000 -0.00050 0.00000
O1 0.01860 0.02150 0.02100 0.00000 0.00490 0.00000
O2 0.02150 0.02170 0.02230 -0.00280 -0.00270 0.00460
O3 0.02490 0.02030 0.01960 -0.00070 -0.00030 -0.00160
H1 0.03800 0.02700 0.02900 -0.00200 0.00500 0.00100
H21 0.03300 0.02600 0.03400 -0.00300 0.00100 -0.00100
H22 0.03300 0.03200 0.02800 -0.00100 -0.00300 0.00300
H3 0.03500 0.03600 0.06200 0.00900 0.00600 0.00600
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
_journal_paper_doi 10.1107/S0108270189006761