#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/20/1542037.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_1542037
loop_
_publ_author_name
'Sikka, S.K.'
'Momin, S.N.'
'Rajagopal, H.'
'Chidambaram, R.'
_publ_section_title
;
 Neutron-diffraction Refinement of the Crystal Structure of Barium
 Chlorate Monohydrate Ba (Cl O3)2 H2 O
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1883
_journal_page_last               1890
_journal_volume                  48
_journal_year                    1968
_chemical_formula_sum            'Ba Cl2 H2 O7'
_chemical_name_systematic        'Ba (Cl O3)2 (H2 O)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.65
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.916
_cell_length_b                   7.832
_cell_length_c                   9.425
_cell_volume                     656.814
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            Sikka_JCPSA6_1968_1728.cif
_cod_data_source_block           H2Ba1Cl2O7
_cod_original_cell_volume        656.8138
_cod_original_sg_symbol_Hall     '-C 2yc (x,y,-x+z)'
_cod_original_formula_sum        'H2 Ba1 Cl2 O7'
_cod_database_code               1542037
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z+1/2
-x+1/2,y+1/2,-z+1
-x+1/2,-y+1/2,-z+1/2
x+1/2,-y+1/2,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
H1 H+1 0.0692 -0.0197 0.2066 1 0.0
O3 O-2 0.2658 0.2317 0.4016 1 0.0
Ba1 Ba+2 0 0.3963 0.25 1 0.0
O4 O-2 0 0.0476 0.25 1 0.0
O2 O-2 0.2576 0.1119 0.6336 1 0.0
O1 O-2 0.0912 0.3373 0.5584 1 0.0
Cl1 Cl+5 0.2489 0.2742 0.5531 1 0.0
