#------------------------------------------------------------------------------
#$Date: 2016-12-18 02:27:53 +0100 (dom 18 de dic de 2016) $
#$Revision: 189186 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/09/1530938.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_1530938
loop_
_publ_author_name
'Vainshtein, B.K.'
'Pinsker, Z.G.'
_publ_section_title
;
 The electron diffraction determination of structure of barium chloride
 monohydrate - Ba Cl2 H2 O
;
_journal_name_full               'Zhurnal Fizicheskoi Khimii'
_journal_page_first              1058
_journal_page_last               1069
_journal_volume                  23
_journal_year                    1949
_chemical_formula_sum            'Ba Cl2 H2 O'
_chemical_name_systematic        'Ba Cl2 (H2 O)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.51
_cell_length_b                   9.02
_cell_length_c                   11.28
_cell_volume                     458.873
_citation_journal_id_ASTM        ZFKHA9
_cod_data_source_file            Vainshtein_ZFKHA9_1949_1954.cif
_cod_data_source_block           H2Ba1Cl2O1
_cod_original_cell_volume        458.8727
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,z,x)'
_cod_original_formula_sum        'H2 Ba1 Cl2 O1'
_cod_database_code               1530938
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y,-z
-x,-y,-z
x,-y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
-x-1/2,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Cl2 Cl-1 0.25 0.645 -0.11 1 0.0 0
O1 O-2 0.25 0.61 0.18 1 0.0 2
Ba1 Ba+2 0.25 0.115 0.18 1 0.0 0
Cl1 Cl-1 0.25 0.11 -0.12 1 0.0 0
