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#$Date: 2015-10-05 13:19:11 +0300 (Mon, 05 Oct 2015) $
#$Revision: 159908 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/36/1533645.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1533645
loop_
_publ_author_name
'Song Mee Kyung'
'Choi Eunyoung'
'Kim Yang'
'Seff, K.'
_publ_section_title
;
 Disproportionation of an element in a zeolite. II. Crystal structure of
 an iodine sorption complex of dehydrated fully Cd(2+)-exchanged zeolite X
 containing n-I5(-) as I(-) - I3(+) - I(-) and square cyclo-I4(2+)
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              10709
_journal_page_last               10714
_journal_volume                  107
_journal_year                    2003
_chemical_formula_sum            'Al92 Cd46 I89.5 O384 Si100'
_chemical_name_systematic        '(Cd46 Al92 Si100 O384) I89.5'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.861
_cell_length_b                   24.861
_cell_length_c                   24.861
_cell_volume                     15365.821
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            SongMeeKyung_JPCBFK_2003_851.cif
_cod_data_source_block           Al92Cd46I89.5O384Si100
_cod_original_cell_volume        15365.82
_cod_database_code               1533645
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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
I4 I 0.1957 0.375 0.375 0.267 0.0
Cd3 Cd+2 0.2059 0.2059 0.2059 0.075 0.0
Cd2 Cd+2 0.2309 0.2309 0.2309 0.8 0.0
I3 I 0.2919 0.3863 0.2492 0.133 0.0
I2 I-1 0.2956 0.2956 0.2956 0.8 0.0
O2 O-2 -0.0027 -0.0027 0.1472 1 0.0
O3 O-2 -0.0642 -0.0642 0.0313 1 0.0
Al1 Al+3 -0.0538 0.1224 0.0359 0.4792 0.0
I1 I 0.1885 0.2961 0.482 0.133 0.0
Cd1 Cd+2 0 0 0 0.875 0.0
Si1 Si+4 -0.0538 0.1224 0.0359 0.5208 0.0
Cd4 Cd+2 0.0668 0.0668 0.0668 0.125 0.0
O1 O-2 0.8926 0.1074 0 1 0.0
O4 O-2 0.1691 0.1691 0.3145 1 0.0
