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#$Date: 2015-09-04 17:38:16 +0300 (Fri, 04 Sep 2015) $
#$Revision: 153965 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/95/1529530.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_1529530
loop_
_publ_author_name
'Adams, J.M.'
'Haselden, D.A.'
_publ_section_title
;
 The structure of a carbon monoxide adduct of zeolite 5A
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              351
_journal_page_last               359
_journal_volume                  68
_journal_year                    1987
_chemical_formula_sum            'C40 H31.07 Al102.24 Ca40 Na16 O448.96 Si96'
_chemical_name_systematic
;
((Al O (O H)3)6.24 H12.35 Ca40 Na16 (Al96 Si96 O384)) (C O)40
;
_space_group_IT_number           226
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.65579
_cell_length_b                   24.65579
_cell_length_c                   24.65579
_cell_volume                     14988.452
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Adams_JSSCBI_1987_1435.cif
_cod_data_source_block           C40H31.07Al102.24Ca40Na16O448.96Si96
_cod_original_cell_volume        14988.45
_cod_database_code               1529530
loop_
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-y+1/2,x,z
-x+1/2,-y+1/2,z
y,-x+1/2,z
x,-y,-z
y+1/2,x,-z
-x+1/2,y+1/2,-z
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z,x,y
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z,-x,-y
x+1/2,z,-y
-z+1/2,x+1/2,-y
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y,z,x
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z,y,-x+1/2
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-y,-z,x
z,-y,x+1/2
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z,-y,-x-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
Si1 Si+4 0 0.0926 0.1851 1 0.0
O2 O-2 0 0.1402 0.1421 1 0.0
Na1 Na+1 0.1078 0.1078 0.1078 0.25 0.0
Al2 Al+3 0 0 0 0.78 0.0
Al1 Al+3 0 0.1869 0.0884 1 0.0
O1 O-2 0 0.1098 0.02472 1 0.0
O4 O-2 0.1558 0.1558 0.1995 0.208 0.0
H1 H+1 0.047 0.048 0.0837 0.162 0.0
Ca1 Ca+2 0.0877 0.0877 0.0877 0.625 0.0
O5 O-2 0.0422 0.0422 0.0422 0.39 0.0
O3 O-2 0.0538 0.0575 0.1699 1 0.0
C1 C+2 0.1541 0.1541 0.1541 0.625 0.0
