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#$Date: 2016-12-19 00:21:11 +0200 (Mon, 19 Dec 2016) $
#$Revision: 189208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/64/2106438.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_2106438
loop_
_publ_author_name
'Soled, S.'
'Carpenter, G.B.'
_publ_section_title
;
 The Crystal Structure of K I Br2 (H2 O)
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2556
_journal_page_last               2559
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'Br2 H2 I K O'
_chemical_name_systematic        'K I Br2 (H2 O)'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.183
_cell_length_b                   13.046
_cell_length_c                   4.39
_cell_volume                     697.744
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Soled_ACBCAR_1973_1031.cif
_cod_data_source_block           H2Br2I1K1O1
_cod_original_formula_sum        'H2 Br2 I1 K1 O1'
_cod_database_code               2106438
loop_
_symmetry_equiv_pos_as_xyz
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,-y,-z
x,y,-z
-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
_atom_site_attached_hydrogens
I1 I+1 0 0 0 1 0.0 0
O1 O-2 0.2192 0.3458 0.5 1 0.0 2
I2 I+1 0 0.5 0 1 0.0 0
Br1 Br-1 0.034 0.2053 0 1 0.0 0
Br2 Br-1 0.2116 0.564 0 1 0.0 0
K1 K+1 0.3238 0.2647 0 1 0.0 0
