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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/2/10/71/2107179.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_2107179
loop_
_publ_author_name
'Soled, S.'
'Carpenter, G.B.'
_publ_section_title
;
 The crystal structures 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 I K'
_chemical_name_systematic        'K (I Cl2)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.82
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.507
_cell_length_b                   10.907
_cell_length_c                   12.126
_cell_volume                     1071.141
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Soled_ACBCAR_1973_1281.cif
_cod_data_source_block           Cl2I1K1
_cod_original_formula_sum        'Cl2 I1 K1'
_cod_database_code               2107179
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
Cl4 Cl-1 -0.2402 -0.0099 -0.0923 1 0.0
Cl2 Cl-1 -0.0965 -0.1768 0.3363 1 0.0
I1 I+1 0.1345 -0.018 0.3847 1 0.0
Cl3 Cl-1 -0.3165 0.1905 0.2687 1 0.0
Cl1 Cl-1 0.3625 0.1425 0.4306 1 0.0
K1 K+1 0.2821 0.3021 0.4111 1 0.0
K2 K+1 -0.4569 -0.07 0.306 1 0.0
I2 I+1 -0.2843 0.094 0.0845 1 0.0
