#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/03/2020356.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_2020356
loop_
_publ_author_name
'Templeton, L.K.'
'Templeton, D.H.'
_publ_section_title
;
 Structure of barium bromate monohydrate
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              672
_journal_page_last               673
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'Ba Br2 H2 O7'
_chemical_name_systematic        'Ba (Br 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                 93.26
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0696
_cell_length_b                   7.8952
_cell_length_c                   9.6295
_cell_volume                     688.417
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Templeton_ACSCEE_1989_713.cif
_cod_data_source_block           H2Ba1Br2O7
_cod_original_cell_volume        688.4171
_cod_original_sg_symbol_Hall     '-C 2yc (x,y,-x+z)'
_cod_original_formula_sum        'H2 Ba1 Br2 O7'
_cod_database_code               2020356
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
O2 O-2 0.07699 0.3401 0.56027 1 0.0
Br1 Br+5 0.25101 0.27704 0.55741 1 0.0
H1 H+1 0.051 0.011 0.215 1 0.0
O4 O-2 0.2629 0.2181 0.39456 1 0.0
O1 O-2 0 0.0497 0.25 1 0.0
O3 O-2 0.2566 0.098 0.64701 1 0.0
Ba1 Ba+2 0 0.39194 0.25 1 0.0
