#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/01/2020179.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_2020179
loop_
_publ_author_name
'Duhlev, R.'
'Brown, I.D.'
'Faggiani, R.'
_publ_section_title
;
 Zinc bromide dihydrate Zn Br2 * 2(H2 O): a doublesalt structure.
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1696
_journal_page_last               1698
_journal_volume                  44
_journal_year                    1988
_chemical_formula_sum            'Br6 H12 O6 Zn3'
_chemical_name_systematic        '(Zn (H2 O)6) (Zn2 Br6)'
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.435
_cell_length_b                   10.367
_cell_length_c                   7.961
_cell_volume                     861.218
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Duhlev_ACSCEE_1988_955.cif
_cod_data_source_block           H12Br6O6Zn3
_cod_original_cell_volume        861.2181
_cod_original_formula_sum        'H12 Br6 O6 Zn3'
_cod_database_code               2020179
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
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
Zn1 Zn+2 0.5 0.1602 0 1 0.0
Br1 Br-1 0.5 0 0.2318 1 0.0
Br2 Br-1 0.3123 0.28752 0 1 0.0
H2 H+1 0.066 0.237 0 1 0.0
O2 O-2 0 0.2013 0 1 0.0
O1 O-2 0.1425 0 0.1768 1 0.0
H1 H+1 0.163 0.069 0.219 1 0.0
Zn2 Zn+2 0 0 0 1 0.0
