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#$Date: 2015-10-09 22:09:14 +0200 (vie 09 de oct de 2015) $
#$Revision: 163082 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/56/1535643.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_1535643
loop_
_publ_author_name
'Buhl, J.C.'
'Kerkamm, I.'
'Gesing, T.M.'
'Gurris, C.'
_publ_section_title
;
 Synthesis and crystal structure of cyanate sodalite (Na8 (O C N)2) (Al6S
 i6 O24)
;
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              145
_journal_page_last               153
_journal_volume                  65
_journal_year                    2003
_chemical_formula_sum            'C0.9 H8.8 Al6 N0.9 Na6.9 O29.3 Si6'
_chemical_name_systematic        '(Na6.9 (O C N)0.9 (H2 O)4.4) (Al6 Si6 O24)'
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.9691
_cell_length_b                   8.9691
_cell_length_c                   8.9691
_cell_volume                     721.517
_citation_journal_id_ASTM        MIMMFJ
_cod_data_source_file            Buhl_MIMMFJ_2003_1194.cif
_cod_data_source_block           C0.9H8.8Al6N0.9Na6.9O29.3Si6
_cod_database_code               1535643
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y+1/2,-x+1/2,-z+1/2
-x,-y,z
-y+1/2,x+1/2,-z+1/2
x,-y,-z
-y+1/2,-x+1/2,z+1/2
-x,y,-z
y+1/2,x+1/2,z+1/2
z,x,y
x+1/2,-z+1/2,-y+1/2
-z,-x,y
-x+1/2,z+1/2,-y+1/2
z,-x,-y
-x+1/2,-z+1/2,y+1/2
-z,x,-y
x+1/2,z+1/2,y+1/2
y,z,x
y,-z,-x
-z+1/2,-y+1/2,x+1/2
-y,z,-x
z+1/2,y+1/2,x+1/2
-y,-z,x
-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
O1 O-2 0.1382 0.1465 0.449 1 0.0
N2 N-3 0.1377 0 0 0.077 0.0
C1 C+4 0 0 0 0.465 0.0
Al1 Al+3 0.25 0 0.5 1 0.0
O3 O-2 0.3812 0.3812 0.3812 0.535 0.0
Na1 Na+1 0.181 0.181 0.181 0.866 0.0
O2 O-2 0.1377 0 0 0.077 0.0
Si1 Si+4 0.25 0.5 0 1 0.0
