#------------------------------------------------------------------------------
#$Date: 2015-07-10 16:17:48 +0300 (Fri, 10 Jul 2015) $
#$Revision: 142560 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/23/1522338.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_1522338
loop_
_publ_author_name
'Zhu, L.'
'Seff, K.'
_publ_section_title
;
 Cation crowding in zeolites. Reinvestigation of the crystal structure of
 dehydrated potassium-exchanged zeolite X
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              8946
_journal_page_last               8951
_journal_volume                  104
_journal_year                    2000
_chemical_formula_sum            'Al92 K90.1 O384 Si100'
_chemical_name_systematic        'K90.1 (Al92 Si100 O384)'
_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                   25.083
_cell_length_b                   25.083
_cell_length_c                   25.083
_cell_volume                     15781.142
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Zhu_JPCBFK_2000_1620.cif
_cod_data_source_block           Al92K90.1O384Si100
_cod_original_cell_volume        15781.14
_cod_database_code               1522338
loop_
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x,y,z
-y,x+1/4,z+1/4
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-x+3/4,y,-z+3/4
-y,-x,-z
z,x,y
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y,z,x
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-x,y+1/4,z+1/4
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x-3/4,-y+1/2,z-1/4
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-z,x+1/4,y+1/4
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z-3/4,-x+1/2,y-1/4
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z,-y+1/4,-x-3/4
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
K2 K+1 0.0094 0.0094 0.0094 0.25 0.0
K4 K+1 0.0785 0.0785 0.0785 0.125 0.0
O4 O-2 0.177 0.177 0.3176 1 0.0
K5 K+1 0.0806 0.0668 0.0668 0.0417 0.0
K9 K+1 0.0797 0.0797 0.4219 0.133 0.0
K8 K+1 0.0586 0.0586 0.4219 0.112 0.0
K1 K+1 0 0 0 0.375 0.0
O3 O-2 -0.0706 -0.0706 0.038 1 0.0
Al1 Al+3 -0.0555 0.1243 0.0352 0.4792 0.0
K7 K+1 0.125 0.125 0.407 0.254 0.0
O2 O-2 -0.0046 -0.0046 0.1397 1 0.0
O1 O-2 0.8895 0.1105 0 1 0.0
Si1 Si+4 -0.0555 0.1243 0.0352 0.5208 0.0
K6 K+1 0.2451 0.2451 0.2451 0.887 0.0
K3 K+1 0.0616 0.0616 0.0616 0.125 0.0
