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#$Date: 2016-12-18 23:21:11 +0100 (dom 18 de dic de 2016) $
#$Revision: 189208 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/05/2310571.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_2310571
loop_
_publ_author_name
'Elema, R. J.'
'Vos, A.'
'de Boer, J. L.'
_publ_section_title
;
 The refinement of the crystal structure of K I Cl4 (H2 O)
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              243
_journal_page_last               247
_journal_volume                  16
_journal_year                    1963
_chemical_formula_sum            'Cl4 H2 I K O'
_chemical_name_systematic        'K (I Cl4) (H2 O)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.72
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.282
_cell_length_b                   14.351
_cell_length_c                   4.284
_cell_volume                     812.507
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Elema_ACCRA9_1963_1904.cif
_cod_data_source_block           H2Cl4I1K1O1
_cod_original_cell_volume        812.5073
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H2 Cl4 I1 K1 O1'
_cod_database_code               2310571
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
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+3 0.2041 0.4408 0.4989 1 0.0 0
Cl2 Cl-1 0.1866 0.5955 0.2466 1 0.0 0
Cl1 Cl-1 0.2292 0.2807 0.7435 1 0.0 0
O1 O-2 -0.043 0.208 0.693 1 0.0 2
Cl3 Cl-1 0.3824 0.4884 0.7574 1 0.0 0
Cl4 Cl-1 0.0398 0.3953 0.2523 1 0.0 0
K1 K+1 -0.0791 0.8409 0.7767 1 0.0 0
