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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/1/52/08/1520805.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_1520805
loop_
_publ_author_name
'Bae, D.H.'
'Seff, K.'
'Zhen, S.-Y.'
_publ_section_title
;
 Structure of dehydrated Zn(2+)-exchanged zeolite X. Overexchange,
 framework dealumination and reorganisation, stoichiometric retention of
 monomeric tetrahedral aluminate
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              5631
_journal_page_last               5636
_journal_volume                  103
_journal_year                    1999
_chemical_formula_sum            'Al95.904 H16 O416 Si104 Zn55'
_chemical_name_systematic
'(Zn6.875 H (Al0.988 O4))8 H8 (Si104 Al88 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                   24.718
_cell_length_b                   24.718
_cell_length_c                   24.718
_cell_volume                     15102.192
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Bae_JPCBFK_1999_208.cif
_cod_data_source_block           H16Al95.904O416Si104Zn55
_cod_original_cell_volume        15102.19
_cod_original_formula_sum        'H16 Al95.904 O416 Si104 Zn55'
_cod_database_code               1520805
loop_
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-y,x+1/4,z+1/4
-x+3/4,-y+1/4,z+1/2
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y+3/4,x+1/4,-z+1/2
-x+3/4,y,-z+3/4
-y,-x,-z
z,x,y
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x+3/4,-z,y+3/4
z,-x+1/4,-y+1/4
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-x,-z,-y
y,z,x
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-x,y+1/4,z+1/4
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x-3/4,-y+1/2,z-1/4
y,x+1/2,z+1/2
-z,-x+1/2,-y+1/2
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-x-3/4,z+1/2,-y-1/4
-z,x+1/4,y+1/4
-x-3/4,-z+1/4,y
z-3/4,-x+1/2,y-1/4
x,z+1/2,y+1/2
-y,-z+1/2,-x+1/2
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z,y,x
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z,-y+1/4,-x-3/4
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 -0.0507 0.0371 0.1238 0.5417 0.0
O4 O-2 0.1699 0.1699 0.3227 1 0.0
O2 O-2 0.0022 0.0022 0.1517 1 0.0
O1 O-2 0.899 0.101 0 1 0.0
O3 O-2 0.1782 0.1782 -0.0184 1 0.0
Al2 Al+3 0.125 0.125 0.125 0.988 0.0
Al1 Al+3 -0.0507 0.0371 0.1238 0.4583 0.0
O5 O-2 0.0673 0.0832 0.1342 0.167 0.0
Zn3 Zn+2 0.2277 0.2277 0.2277 0.1 0.0
Zn1 Zn+2 0.0575 0.0575 0.0575 0.909 0.0
Zn2 Zn+2 0.2024 0.2024 0.2024 0.709 0.0
