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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/2/10/71/2107180.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_2107180
loop_
_publ_author_name
'Soled, S.'
'Carpenter, G.B.'
_publ_section_title
;
 The crystal structure of K I Cl2 and K I Cl2 H2 O
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2104
_journal_page_last               2109
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'Cl2 H2 I K O'
_chemical_name_systematic        'K I Cl2 H2 O'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.03
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.022
_cell_length_b                   9.611
_cell_length_c                   4.354
_cell_volume                     333.167
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Soled_ACBCAR_1973_1288.cif
_cod_data_source_block           H2Cl2I1K1O1
_cod_original_cell_volume        333.1673
_cod_original_formula_sum        'H2 Cl2 I1 K1 O1'
_cod_database_code               2107180
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-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
_atom_site_attached_hydrogens
Cl1 Cl-1 0.3034 -0.0405 0.2358 1 0.0 0
O1 O-2 0.3159 0.25 -0.3129 1 0.0 2
I1 I+1 0 0 0 1 0.0 0
K1 K+1 -0.462 0.25 0.2259 1 0.0 0
