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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/1/53/96/1539658.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_1539658
loop_
_publ_author_name
'Calestani, G.'
'Bacca, G.'
'Andreetti, G.D.'
_publ_section_title
;
 Structural study of zeolite X exchanged with 'f' transition elements.Part
 II. Crystal structure of hydrated Gd27 Na7 (88) zeolite X
;
_journal_name_full               Zeolites
_journal_page_first              59
_journal_page_last               62
_journal_volume                  7
_journal_year                    1987
_chemical_formula_sum            'Al88.11 Gd27 H390 Na7 O579 Si103.9'
_chemical_name_systematic        'Na7 Gd27 (Al88.11 Si103.9 O384) (H2 O)195'
_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                   25.067
_cell_length_b                   25.067
_cell_length_c                   25.067
_cell_volume                     15750.962
_citation_journal_id_ASTM        ZEOLD3
_cod_data_source_file            Calestani_ZEOLD3_1987_447.cif
_cod_data_source_block           H390Al88.11Gd27Na7O579Si103.9
_cod_original_cell_volume        15750.96
_cod_original_formula_sum        'H390 Al88.11 Gd27 Na7 O579 Si103.9'
_cod_database_code               1539658
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x+1/4,z+1/4
-x+3/4,-y+1/4,z+1/2
y+3/4,-x,z+3/4
x,-y+1/4,-z+1/4
y+3/4,x+1/4,-z+1/2
-x+3/4,y,-z+3/4
-y,-x,-z
z,x,y
-x,z+1/4,y+1/4
-z+3/4,-x+1/4,y+1/2
x+3/4,-z,y+3/4
z,-x+1/4,-y+1/4
x+3/4,z+1/4,-y+1/2
-z+3/4,x,-y+3/4
-x,-z,-y
y,z,x
y+1/2,-z+3/4,-x+1/4
z+1/4,y+3/4,-x+1/2
-y+1/4,z+1/2,-x+3/4
-z,-y+1/2,-x+1/2
-y+1/4,-z+1/4,x
z+1/4,-y,x+1/4
-z+1/2,y+1/4,x+3/4
-x,-y,-z
y,-x-1/4,-z-1/4
x-3/4,y-1/4,-z-1/2
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-x,y-1/4,z-1/4
-y-3/4,-x-1/4,z-1/2
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y,x,z
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x,z,y
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x,y+1/2,z+1/2
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-y,-x+1/2,-z+1/2
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x+3/4,z+3/4,-y+1
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z+1/4,-y+1/2,x+3/4
-z+1/2,y+3/4,x+5/4
-x,-y+1/2,-z+1/2
y,-x+1/4,-z+1/4
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-y-3/4,x+1/2,-z-1/4
-x,y+1/4,z+1/4
-y-3/4,-x+1/4,z
x-3/4,-y+1/2,z-1/4
y,x+1/2,z+1/2
-z,-x+1/2,-y+1/2
x,-z+1/4,-y+1/4
z-3/4,x+1/4,-y
-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
-y-1/2,z-1/4,x+1/4
-z-1/4,-y-1/4,x
y-1/4,-z,x-1/4
z,y,x
y-1/4,z+1/4,-x+1/2
-z-1/4,y+1/2,-x+1/4
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x+1/2,y,z+1/2
-y+1/2,x+1/4,z+3/4
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z+1/2,x,y+1/2
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z+3/4,-y,x+3/4
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z+1/2,y-1/2,x
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z+3/4,-y+1/2,x+1/4
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x-1/4,-y+1/2,z-3/4
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z-1/4,x+1/4,-y-1/2
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-z+1/2,x+1/4,y-1/4
-x-1/4,-z+1/4,y-1/2
z-1/4,-x+1/2,y-3/4
x+1/2,z+1/2,y
-y+1/2,-z+1/2,-x
-y,z-1/4,x-1/4
-z+1/4,-y-1/4,x-1/2
y+1/4,-z,x-3/4
z+1/2,y,x-1/2
y+1/4,z+1/4,-x
-z+1/4,y+1/2,-x-1/4
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
O5 O-2 0.0568 0.0568 -0.2261 0.6875 0.0
Gd1 Gd+3 0.0706 0.0706 0.0706 0.2094 0.0
Si1 Si+4 0.1255 0.0356 -0.0558 0.5411 0.0
O6 O-2 0.1779 0.1779 0.1779 0.9688 0.0
Al1 Al+3 0.1255 0.0356 -0.0558 0.4589 0.0
O1 O-2 0.11 0 0.89 1 0.0
O3 O-2 0.0776 0.0776 -0.0391 1 0.0
Na1 Na+1 0.0706 0.0706 0.0706 0.2188 0.0
Gd2 Gd+3 0.2364 0.2364 0.2364 0.6344 0.0
O2 O-2 0.0041 0.0041 -0.1388 1 0.0
O7 O-2 0.2728 0.0487 0.8382 0.5104 0.0
O4 O-2 0.1832 0.1832 0.3148 1 0.0
