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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/1/52/14/1521412.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_1521412
loop_
_publ_author_name
'Kirschhock, C.E.A.'
'Hunger, B.'
'Martens, J.'
'Jacobs, P.A.'
_publ_section_title
;
 Localisation of residual water in alkali-metal cation-exchanged X and Y
 type zeolites
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              439
_journal_page_last               448
_journal_volume                  104
_journal_year                    2000
_chemical_formula_sum            'Al56 H29.96 K35.54 Na19.39 O398.98 Si136'
_chemical_name_systematic
'K35.54 Na19.39 (Al56 Si136 O384) (H2 O)14.98'
_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                   24.6736
_cell_length_b                   24.6736
_cell_length_c                   24.6736
_cell_volume                     15020.955
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Kirschhock_JPCBFK_2000_1613.cif
_cod_data_source_block           H29.96Al56K35.54Na19.39O398.98Si136
_cod_original_cell_volume        15020.95
_cod_original_formula_sum        'H29.96 Al56 K35.54 Na19.39 O398.98 Si136'
_cod_database_code               1521412
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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
K4 K+1 0.2643 0.2643 0.2643 0.293 0.0
Si1 Si+4 -0.05456 0.1249 0.03592 0.7083 0.0
O3 O-2 -0.0051 -0.0051 0.1419 1 0.0
K2 K+1 0.0866 0.0866 0.0866 0.391 0.0
O4 O-2 0.1781 0.1781 0.3244 1 0.0
Al1 Al+3 -0.05456 0.1249 0.03592 0.2917 0.0
Na2 Na+1 0.395 0.395 0.144 0.152 0.0
Na1 Na+1 0.2643 0.2643 0.2643 0.15 0.0
O5 O-2 0.3285 0.3285 0.2041 0.156 0.0
O1 O-2 0 0.1076 0.8924 1 0.0
K3 K+1 0.1782 0.1782 0.1782 0.157 0.0
K1 K+1 0 0 0 0.539 0.0
O2 O-2 0.1733 0.1733 -0.0321 1 0.0
