#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008028.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
loop_
_publ_author_name
'Padmanabhan, V M'
'Busing, W R'
'Levy, H A'
_publ_section_title
;
Barium chloride dihydrate by neutron diffraction
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2290
_journal_page_last               2292
_journal_paper_doi               10.1107/S056774087800792X
_journal_volume                  34
_journal_year                    1978
_chemical_formula_structural     'Ba Cl2 (H2 O)2'
_chemical_formula_sum            'Ba Cl2 H4 O2'
_chemical_name_systematic        'Barium chloride dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.104(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7215(2)
_cell_length_b                   10.9080(3)
_cell_length_c                   7.1316(2)
_cell_volume                     522.8
_refine_ls_R_factor_all          0.046
_cod_original_formula_sum        'H4 Ba Cl2 O2'
_cod_database_code               1008028
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_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_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
