#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008028.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_1008028
_chemical_name_systematic          'Barium chloride dihydrate'
_chemical_formula_structural       'Ba Cl2 (H2 O)2'
_chemical_formula_sum            'Ba Cl2 H4 O2'
_[local]_cod_chemical_formula_sum_orig 'H4 Ba Cl2 O2'
_publ_section_title
;
Barium chloride dihydrate by neutron diffraction
;
loop_
_publ_author_name
  'Padmanabhan, V M'
  'Busing, W R'
  'Levy, H A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    34
_journal_year                      1978
_journal_page_first                2290
_journal_page_last                 2292
_cell_length_a                     6.7215(2)
_cell_length_b                     10.9080(3)
_cell_length_c                     7.1316(2)
_cell_angle_alpha                  90
_cell_angle_beta                   91.104(3)
_cell_angle_gamma                  90
_cell_volume                       522.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cl1-  -1.000
  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
  Ba1   Ba2+   4 f 0.5410(2) 0.2831(1) 0.6461(2) 1.  0 d
  Cl1   Cl1-   4 f 0.8625(1) 0.0811(1) 0.7946(1) 1.  0 d
  Cl2   Cl1-   4 f 0.6419(1) 0.1049(1) 0.3020(1) 1.  0 d
  O1    O2-    4 f 0.3777(2) 0.1404(1) 0.9409(2) 1.  0 d
  O2    O2-    4 f 0.2007(2) 0.1474(1) 0.5060(2) 1.  0 d
  H1    H1+    4 f 0.3534(5) 0.0621(2) 0.8837(4) 1.  0 d
  H2    H1+    4 f 0.4755(5) 0.1252(3) 0.0405(4) 1.  0 d
  H3    H1+    4 f 0.0984(5) 0.1374(3) 0.5969(4) 1.  0 d
  H4    H1+    4 f 0.2471(5) 0.0656(3) 0.4891(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0171(6) 0.0040(6) 0.0002(5) 0.0227(7) .0000(5) 0.0147(5)
  Cl1   0.0236(4) 0.0005(3) -0.0012(3) 0.0211(4) -0.0019(3) 0.0213(4)
  Cl2   0.0256(5) -0.0020(3) 0.0025(3) 0.0227(4) -0.0026(3) 0.0102(3)
  O1    0.0226(7) 0.0022(6) .0000(6) 0.0208(7) 0.0038(6) 0.0273(6)
  O2    0.0282(7) 0.0005(6) 0.0010(6) 0.0212(7) 0.0013(5) 0.0239(6)
  H1    0.0564(18) -0.0030(12) -0.0042(14) 0.0295(13) -0.0022(12) 0.0557(16)
  H2    0.0392(15) 0.0075(13) -0.0113(14) 0.0453(14) 0.0045(12) 0.0473(15)
  H3    0.0420(15) -0.0040(13) 0.0088(12) 0.0562(17) 0.0051(12) 0.0372(13)
  H4    0.0584(19) 0.0087(13) -0.0035(15) 0.0310(14) -0.0040(13) 0.0664(18)
_refine_ls_R_factor_all            0.046