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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/1/52/14/1521414.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_1521414
loop_
_publ_author_name
'Kirschhock, C.E.A.'
'Jacobs, P.A.'
'Hunger, B.'
'Martens, J.'
_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 Cs24.16 H13.88 Na31.73 O390.94 Si136'
_chemical_name_systematic
'Cs24.16 Na31.73 (Al56 Si136 O384) (H2 O)6.94'
_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                   24.70599
_cell_length_b                   24.70599
_cell_length_c                   24.70599
_cell_volume                     15080.189
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Kirschhock_JPCBFK_2000_1615.cif
_cod_data_source_block           H13.88Al56Cs24.16Na31.73O390.94Si136
_cod_original_cell_volume        15080.19
_cod_original_formula_sum        'H13.88 Al56 Cs24.16 Na31.73 O390.94 Si136'
_cod_database_code               1521414
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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
O1 O-2 0 0.1095 0.8905 1 0.0
Na2 Na+1 0.0715 0.0715 0.0715 0.564 0.0
O3 O-2 -0.0028 -0.0028 0.1468 1 0.0
Al1 Al+3 -0.05404 0.12373 0.03422 0.2917 0.0
Cs1 Cs+1 0.264 0.264 0.264 0.755 0.0
O2 O-2 0.1803 0.1803 -0.0352 1 0.0
O4 O-2 0.1775 0.1775 0.316 1 0.0
Na3 Na+1 0.2438 0.2438 0.2438 0.217 0.0
O5 O-2 0.3007 0.3007 0.3007 0.217 0.0
Na1 Na+1 0 0 0 0.421 0.0
Si1 Si+4 -0.05404 0.12373 0.03422 0.7083 0.0
