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#$Date: 2015-09-18 07:10:14 +0300 (Fri, 18 Sep 2015) $
#$Revision: 157582 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/19/1531972.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_1531972
loop_
_publ_author_name
'Pluth, J.J.'
'Smith, J.V.'
_publ_section_title
;
 Positions of cations and molecules in zeolites with the faujasite-type
 framework VIII. Hydrated Ca-exchanged X
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              459
_journal_page_last               468
_journal_volume                  8
_journal_year                    1973
_chemical_formula_sum            'Al80.0064 Ca40.32 O467.776 Si111.994'
_chemical_name_systematic        'Ca40 Al80 Si112 O384 (H2 O)116'
_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                   24.837
_cell_length_b                   24.837
_cell_length_c                   24.837
_cell_volume                     15321.363
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Pluth_MRBUAC_1973_568.cif
_cod_data_source_block           Al80.0064Ca40.32O467.776Si111.994
_cod_original_cell_volume        15321.36
_cod_database_code               1531972
loop_
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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
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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
x-3/4,-y,z-3/4
y,x,z
-z,-x,-y
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x,z,y
-y,-z,-x
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y-1/4,-z-1/2,x-3/4
z,y-1/2,x-1/2
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x,y+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
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z-1/2,-y+1/4,-x-1/4
x+1/2,y,z+1/2
-y+1/2,x+1/4,z+3/4
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x+5/4,z+1/4,-y+1
-z+5/4,x,-y+5/4
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-z+1/2,-y+1/2,-x+1
-y+3/4,-z+1/4,x+1/2
z+3/4,-y,x+3/4
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z+1/2,y-1/2,x
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z,-y-1/4,-x-1/4
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z+1/2,x+1/2,y
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z+3/4,y+5/4,-x+1/2
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z+3/4,-y+1/2,x+1/4
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x-1/4,y+1/4,-z-1/2
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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
-x-1/4,z+1/2,-y-3/4
-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
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-y+1/2,-z+1/2,-x
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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
Ca3 Ca+2 0.4452 0.4452 0.5769 0.22 0.0
Ca2 Ca+2 0.1665 0.1665 0.1665 0.19 0.0
O8 O-2 0.4452 0.4452 0.5769 0.146 0.0
O6 O-2 0.1665 0.1665 0.1665 0.81 0.0
O3 O-2 0.1737 0.1737 -0.0301 1 0.0
O4 O-2 0.1777 0.1777 0.3237 1 0.0
Ca1 Ca+2 0.0698 0.0698 0.0698 0.41 0.0
O1 O-2 -0.105 0 0.105 1 0.0
O7 O-2 0.2663 0.2663 0.2663 0.84 0.0
O5 O-2 0.0698 0.0698 0.0698 0.53 0.0
Si1 Si+4 0.1253 -0.05308 0.03628 0.5833 0.0
Al1 Al+3 0.1253 -0.05308 0.03628 0.4167 0.0
O2 O-2 0.2513 0.2513 0.1429 1 0.0
