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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/08/2310875.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310875
loop_
_publ_author_name
'Kartha, G.'
_publ_section_title
;
 Structure of barium chlorate monohydrate, Ba (Cl O3)2 H2 O
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              845
_journal_page_last               846
_journal_volume                  5
_journal_year                    1952
_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                 93.5
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.86
_cell_length_b                   7.8
_cell_length_c                   9.35
_cell_volume                     644.955
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Kartha_ACCRA9_1952_180.cif
_cod_data_source_block           H2Ba1Cl2O7
_cod_original_cell_volume        644.9546
_cod_original_sg_symbol_Hall     '-C 2yc (x,y,-x+z)'
_cod_original_formula_sum        'H2 Ba1 Cl2 O7'
_cod_database_code               2310875
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
Cl1 Cl+5 0.25 0.25 0.554 1 0.0
O3 O-2 0.267 0.225 0.396 1 0.0
O2 O-2 0.254 0.096 0.65 1 0.0
O4 O-2 0 0.062 0.25 1 0.0
Ba1 Ba+2 0 0.396 0.25 1 0.0
H1 H+1 0.075 -0.012 0.202 1 0.0
O1 O-2 0.092 0.342 0.562 1 0.0
