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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/1/52/14/1521411.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_1521411
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 H37.24 Na54.91 O402.62 Si136'
_chemical_name_systematic        'Na54.91 (Al56 Si136 O384) (H2 O)18.62'
_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                   24.6429
_cell_length_b                   24.6429
_cell_length_c                   24.6429
_cell_volume                     14964.956
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Kirschhock_JPCBFK_2000_1612.cif
_cod_data_source_block           H37.24Al56Na54.91O402.62Si136
_cod_original_cell_volume        14964.96
_cod_original_formula_sum        'H37.24 Al56 Na54.91 O402.62 Si136'
_cod_database_code               1521411
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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
O2 O-2 0.1742 0.1742 -0.0393 1 0.0
Al1 Al+3 -0.05319 0.12933 0.03633 0.2917 0.0
O1 O-2 0 0.1054 0.8946 1 0.0
Na1 Na+1 0 0 0 0.48 0.0
O5 O-2 0.3257 0.3257 0.1915 0.194 0.0
Na5 Na+1 0.4005 0.4005 0.1501 0.198 0.0
O3 O-2 -0.003 -0.003 0.1494 1 0.0
Si1 Si+4 -0.05319 0.12933 0.03633 0.7083 0.0
Na2 Na+1 0.066 0.066 0.066 0.504 0.0
O4 O-2 0.1783 0.1783 0.3295 1 0.0
Na3 Na+1 0.2345 0.2345 0.2345 0.173 0.0
Na4 Na+1 0.2615 0.2615 0.2615 0.205 0.0
