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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/4/00/25/4002502.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_4002502
loop_
_publ_author_name
'Fowkes, A.J.'
'Ibberson, R.M.'
'Rosseinsky, M.J.'
_publ_section_title
;
 Structural characterization of the redox behavior in copper-exchanged
 sodium zeolite Y by high-resolution powder neutron diffraction
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              590
_journal_page_last               602
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al64 Cu27.5 D4.5 Na11.4 O388.5 Si128'
_chemical_name_systematic        'Cu27.5 Na11.4 (O D)4.5 (Al64 Si128 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                   24.53029
_cell_length_b                   24.53029
_cell_length_c                   24.53029
_cell_volume                     14760.737
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Fowkes_CMATEX_2002_248.cif
_cod_data_source_block           D4.5Al64Cu27.5Na11.4O388.5Si128
_cod_original_cell_volume        14760.74
_cod_original_formula_sum        'D4.5 Al64 Cu27.5 Na11.4 O388.5 Si128'
_cod_database_code               4002502
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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 0.89647 0.10353 1 0.0
D1 D+1 0.1462 0.1116 0.1116 0.047 0.0
Al1 Al+3 0.03635 0.3027 0.12459 0.3333 0.0
Si1 Si+4 0.03635 0.3027 0.12459 0.6667 0.0
Na1 Na+1 0.2465 0.2465 0.2465 0.357 0.0
Cu3 Cu+2 0.2116 0.2116 0.2116 0.162 0.0
Cu2 Cu+2 0.0752 0.0752 0.0752 0.145 0.0
O3 O-2 0.07356 -0.02789 0.07356 1 0.0
Cu1 Cu+2 0.05015 0.05015 0.05015 0.552 0.0
O5 O-2 0.1462 0.1116 0.1116 0.047 0.0
O4 O-2 0.07342 0.3205 0.07342 1 0.0
O2 O-2 0.00197 0.85856 0.00197 1 0.0
