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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/1/53/39/1533968.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_1533968
loop_
_publ_author_name
'Kato, M.'
'Itabashi, K.'
'Tsutsumi, K.'
'Matsumoto, A.'
_publ_section_title
;
 Characteristics of MOR-framework zeolites synthesized in
 fluoride-containing media and related ordered distribution of Al atoms in
 the framework
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              1788
_journal_page_last               1797
_journal_volume                  107
_journal_year                    2003
_chemical_formula_sum            'Al5.55 H64 Na5.33 O128 Si42.45'
_chemical_name_systematic        'Na5.33 (Al5.55 Si42.45 O96) (H2 O)32'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.108
_cell_length_b                   20.428
_cell_length_c                   7.504
_cell_volume                     2775.806
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Kato_JPCBFK_2003_445.cif
_cod_data_source_block           H64Al5.55Na5.33O128Si42.45
_cod_original_formula_sum        'H64 Al5.55 Na5.33 O128 Si42.45'
_cod_database_code               1533968
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z-1/2
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
Si4 Si+4 0.0934 0.2249 0.25 0.655 0.0
O10 O-2 0 0.203 0.25 1 0.0
O6 O-2 0.15 0.42 0.75 1 0.0
O9 O-2 0 0.407 0.25 1 0.0
Al2 Al+3 0.195 0.189 0.539 0.102 0.0
Si3 Si+4 0.0836 0.3818 0.25 1 0.0
Na1 Na+1 0.5 0 0.5 0.6663 0.0
O7 O-2 0.235 0.5 0.5 1 0.0
O12 O-2 0.424 0.229 0.25 1 0.0
O11 O-2 0.5 0.113 0.25 1 0.0
Si2 Si+4 0.195 0.189 0.539 0.898 0.0
O1 O-2 0.118 0.41 0.439 1 0.0
O2 O-2 0.126 0.199 0.441 1 0.0
O13 O-2 0.5 0.295 0.25 1 0.0
Al1 Al+3 0.195 0.426 0.535 0.069 0.0
O14 O-2 0.5 0.399 0.483 1 0.0
O4 O-2 0.085 0.308 0.25 1 0.0
O15 O-2 0.386 0.493 0.25 1 0.0
O3 O-2 0.271 0.371 0.509 1 0.0
Al3 Al+3 0.0934 0.2249 0.25 0.345 0.0
O5 O-2 0.178 0.187 0.75 1 0.0
Si1 Si+4 0.195 0.426 0.535 0.931 0.0
O8 O-2 0.25 0.25 0.5 1 0.0
Na2 Na+1 0 0.434 0.75 0.6663 0.0
