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#$Date: 2015-09-29 06:47:49 +0100 (Tue, 29 Sep 2015) $
#$Revision: 158922 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/29/1532910.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_1532910
loop_
_publ_author_name
'Johnson, M.'
'O'Connor, D.'
'Bell, R.'
'Barnes, P.'
'Catlow, C.R.A.'
'Sankar, G.'
'Owens, S.L.'
'Teat, S.J.'
'Stephenson, R.'
_publ_section_title
;
 Cation exchange, dehydration and calcination in clinoptilolite: in situ
 X-ray diffraction and computer modelling
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              942
_journal_page_last               951
_journal_volume                  107
_journal_year                    2003
_chemical_formula_sum            'Al6 Na6 O72 Si30'
_chemical_name_systematic        'Na6 (Al6 Si30 O72)'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.898
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   16.945
_cell_length_b                   16.876
_cell_length_c                   7.369
_cell_volume                     1911.415
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Johnson_JPCBFK_2003_439.cif
_cod_data_source_block           Al6Na6O72Si30
_cod_database_code               1532910
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
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
O2 O-2 0.4041 0.35342 0.7793 1 0.0
Si4 Si+4 0.18275 0.34557 0.77892 1 0.0
Si3 Si+4 0.26115 0.17743 0.77356 1 0.0
O6 O-2 0.5 0.2372 0 1 0.0
Na3 Na+1 0 0.5 0.5 0.48 0.0
Si1 Si+4 0.32117 0.40915 0.63426 0.25 0.0
O3 O-2 0.2092 0.1113 0.6065 1 0.0
Si2 Si+4 0.42809 0.26053 0.78646 1 0.0
O4 O-2 0.2399 0.4002 0.6988 1 0.0
Si5 Si+4 0 0.31142 0.5 1 0.0
O10 O-2 0.07981 0.36816 0.6428 1 0.0
Na4 Na+1 0.1042 0.5 0.535 0.123 0.0
Na2 Na+1 0.5 0.4626 0 0.443 0.0
O9 O-2 0.2912 0.13085 -0.014 1 0.0
O7 O-2 0.4675 0.2454 0.6264 1 0.0
O5 O-2 0.3418 0.2074 0.7314 1 0.0
O1 O-2 0.3601 0.5 0.6798 1 0.0
O8 O-2 0.19868 0.25089 0.7657 1 0.0
Na1 Na+1 0.2349 0 0.8539 0.693 0.0
Al1 Al+3 0.32117 0.40915 0.63426 0.75 0.0