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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/4/12/46/4124691.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_4124691
loop_
_publ_author_name
'Simpson, H.D.'
'Steinfink, H.'
_publ_section_title
;
 An X-Ray diffraction study of the zeolite complex m-dichlorbenzene nickel
 faujasite
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6225
_journal_page_last               6229
_journal_volume                  91
_journal_year                    1969
_chemical_formula_sum            'Al59 H48 Ni28.9 O408 Si133'
_chemical_name_systematic        'Ni28.9 Si133 Al59 O384 (H2 O)24'
_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                   24.45
_cell_length_b                   24.45
_cell_length_c                   24.45
_cell_volume                     14616.271
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Simpson_JACSAT_1969_1166.cif
_cod_data_source_block           H48Al59Ni28.9O408Si133
_cod_original_cell_volume        14616.27
_cod_original_formula_sum        'H48 Al59 Ni28.9 O408 Si133'
_cod_database_code               4124691
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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 -0.104 0.104 0 1 0.0
Ni3 Ni+2 0.375 0.375 0.375 0.86 0.0
O5 O-2 0.165 0.165 0.165 0.75 0.0
Si1 Si+4 -0.0528 0.0365 0.1254 0.6927 0.0
Ni1 Ni+2 0.073 0.073 0.073 0.39 0.0
O4 O-2 0.177 0.177 0.3232 1 0.0
Ni2 Ni+2 0.251 0.251 0.251 0.08 0.0
Ni4 Ni+2 0.125 0.125 0.125 0.59 0.0
Ni5 Ni+2 0 0 0 0.14 0.0
Al1 Al+3 -0.0528 0.0365 0.1254 0.3073 0.0
O2 O-2 -0.002 -0.002 0.1442 1 0.0
O3 O-2 0.173 0.173 -0.0291 1 0.0
