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#$Date: 2016-01-03 12:55:52 +0200 (Sun, 03 Jan 2016) $
#$Revision: 172895 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/15/1541544.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_1541544
loop_
_publ_author_name
'Pluth, J.J.'
'Smith, J.V.'
_publ_section_title
;
 Crystal structure of dehydrated potassium-exchanged zeolite A. Absence of
 supposed zero-coordinated potassium. Refinement of Si, Al-ordered
 superstructure
;
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              741
_journal_page_last               749
_journal_volume                  83
_journal_year                    1979
_chemical_formula_sum            'Al96 K91 O384 Si96'
_chemical_name_systematic        'K91 Al96 Si96 O384'
_space_group_IT_number           226
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.6
_cell_length_b                   24.6
_cell_length_c                   24.6
_cell_volume                     14886.936
_citation_journal_id_ASTM        JPCHAX
_cod_data_source_file            Pluth_JPCHAX_1979_1469.cif
_cod_data_source_block           Al96K91O384Si96
_cod_original_cell_volume        14886.94
_cod_database_code               1541544
loop_
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x,-y,-z
y+1/2,x,-z
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-y,-x+1/2,-z
z,x,y
-x+1/2,z,y
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x,-z+1/2,y
z,-x,-y
x+1/2,z,-y
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-x,-z+1/2,-y
y,z,x
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z,y,-x+1/2
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-y,-z,x
z,-y,x+1/2
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z,-y,-x-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
Al1 Al+3 0 0.1897 0.09152 1 0.0
K4 K+1 0.25 0.119 0.119 0.04 0.0
O1 O-2 0 0.1226 0.2455 1 0.0
K1 K+1 0.1153 0.1153 0.1153 0.78 0.0
O3 O-2 0.0537 0.0587 0.1795 1 0.0
K5 K+1 0.087 0 0 0.025 0.0
K3 K+1 0.081 0.081 0.081 0.189 0.0
Si1 Si+4 0 0.0946 0.1878 1 0.0
O2 O-2 0 0.1422 0.1419 1 0.0
K2 K+1 0 0.236 0.239 0.25 0.0
