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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/1/53/98/1539874.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_1539874
loop_
_publ_author_name
'Czjzek, M.'
'Vogt, T.'
'Fitch, A.N.'
'Jobic, H.'
_publ_section_title
;
 Direct determination of proton positions in D-Y and H-Y zeolite samples
 by neutron powder diffraction
;
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              1535
_journal_page_last               1540
_journal_volume                  96
_journal_year                    1992
_chemical_formula_sum            'Al56 H53.17 Na3 O384 Si136'
_chemical_name_systematic        'Na3 H53.17 (Al56 Si136 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                   24.76649
_cell_length_b                   24.76649
_cell_length_c                   24.76649
_cell_volume                     15191.246
_citation_journal_id_ASTM        JPCHAX
_cod_data_source_file            Czjzek_JPCHAX_1992_1553.cif
_cod_data_source_block           H53.17Al56Na3O384Si136
_cod_original_cell_volume        15191.25
_cod_original_formula_sum        'H53.17 Al56 Na3 O384 Si136'
_cod_database_code               1539874
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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
O4 O-2 0.1751 0.1751 0.3213 1 0.0
Si1 Si+4 -0.0526 0.0362 0.1249 0.7083 0.0
H1 H+1 0 -0.1304 0.1304 0.298 0.0
O1 O-2 0 -0.10682 0.10682 1 0.0
H3 H+1 0.1909 0.1909 0.002 0.1567 0.0
O3 O-2 0.1787 0.1787 -0.0337 1 0.0
O2 O-2 -0.0027 -0.0027 0.1434 1 0.0
Al1 Al+3 -0.0526 0.0362 0.1249 0.2917 0.0
Na1 Na+1 0 0 0 0.1875 0.0
H2 H+1 0.007 0.007 0.182 0.0992 0.0
