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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/23/7222335.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_7222335
loop_
_publ_author_name
'Mellot-Draznieks, C.'
'Rodriguez-Carvajal, J.'
'Cox, D.E.'
'Cheetham, A.K.'
_publ_section_title
;
 Adsorption of chlorofluorocarbons in nanoporous solids: a combined powder
 neutron diffraction and computational study of C F Cl3 in NaY zeolite
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              1882
_journal_page_last               1887
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum
'C12.864 Al54.0096 Cl36.864 F12.864 Na47.808 O384 Si137.99'
_chemical_name_systematic        'Na54 (Al54 Si138 O384) (C F Cl3)12.87'
_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                   24.76
_cell_length_b                   24.76
_cell_length_c                   24.76
_cell_volume                     15179.306
_citation_journal_id_ASTM        PPCPFQ
_cod_data_source_file            Mellot-Draznieks_PPCPFQ_2003_878.cif
_cod_data_source_block
Al54.0096C12.864Cl36.864F12.864Na47.808O384Si137.99
_cod_original_cell_volume        15179.31
_cod_original_formula_sum
;
Al54.0096 C12.864 Cl36.864 F12.864 Na47.808 O384 Si137.99
;
_cod_database_code               7222335
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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 -0.0034 -0.0034 0.143 1 0.0
O1 O-2 0.8926 0 0.1074 1 0.0
Al1 Al+3 -0.0549 0.036 0.123 0.2813 0.0
C1 C+4 0.3456 0.5215 0.3456 0.134 0.0
Si1 Si+4 -0.0549 0.036 0.123 0.7187 0.0
Na3 Na+1 0.125 0.125 0.031 0.152 0.0
Na1 Na+1 0 0 0 0.504 0.0
Cl2 Cl-1 0.2983 0.4807 0.382 0.125 0.0
F1 F-1 0.3181 0.5626 0.3181 0.134 0.0
O3 O-2 -0.0341 0.07 0.07 1 0.0
O4 O-2 0.0748 0.0748 0.316 1 0.0
Na2 Na+1 0.2331 0.2331 0.2331 1.014 0.0
Cl1 Cl-1 0.392 0.55 0.392 0.134 0.0
