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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/4/12/47/4124702.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_4124702
loop_
_publ_author_name
'Corbin, D.R.'
'Abrams, L.'
'Stucky, G.D.'
'Jones, G.A.'
'Eddy, M.M.'
'Harrison, W.T.A.'
'Cox, D.E.'
_publ_section_title
;
 Flexibility of the zeolite RHO framework. In situ X-ray and neutron
 powder structural characterization of divalent cation-exchanged zeolite
 RHO
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4821
_journal_page_last               4830
_journal_volume                  112
_journal_year                    1990
_chemical_formula_sum            'Al12 Ca3.4 D5.2 O96 Si36'
_chemical_name_systematic        'Ca3.4 D5.2 (Al12 Si36 O96)'
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.9645
_cell_length_b                   13.9645
_cell_length_c                   13.9645
_cell_volume                     2723.179
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Corbin_JACSAT_1990_1351.cif
_cod_data_source_block           D5.2Al12Ca3.4O96Si36
_cod_original_formula_sum        'D5.2 Al12 Ca3.4 O96 Si36'
_cod_database_code               4124702
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x,-y,-z
-y,-x,z
-x,y,-z
y,x,z
z,x,y
x,-z,-y
-z,-x,y
-x,z,-y
z,-x,-y
-x,-z,y
-z,x,-y
x,z,y
y,z,x
y,-z,-x
-z,-y,x
-y,z,-x
z,y,x
-y,-z,x
-z,y,-x
z,-y,-x
x+1/2,y+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
z+1/2,x+1/2,y+1/2
x+1/2,-z+1/2,-y+1/2
-z+1/2,-x+1/2,y+1/2
-x+1/2,z+1/2,-y+1/2
z+1/2,-x+1/2,-y+1/2
-x+1/2,-z+1/2,y+1/2
-z+1/2,x+1/2,-y+1/2
x+1/2,z+1/2,y+1/2
y+1/2,z+1/2,x+1/2
y+1/2,-z+1/2,-x+1/2
-z+1/2,-y+1/2,x+1/2
-y+1/2,z+1/2,-x+1/2
z+1/2,y+1/2,x+1/2
-y+1/2,-z+1/2,x+1/2
-z+1/2,y+1/2,-x+1/2
z+1/2,-y+1/2,-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
Al1 Al+3 0.2816 0.131 0.4345 0.25 0.0
Si1 Si+4 0.2816 0.131 0.4345 0.75 0.0
Ca1 Ca+2 0.5 0 0 0.566 0.0
O1 O-2 0.2365 0.2365 0.4141 1 0.0
O3 O-2 0.0481 0.2032 0.3913 1 0.0
O2 O-2 0.1104 0.1104 0.6142 1 0.0
