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#$Date: 2015-07-12 18:46:13 +0300 (Sun, 12 Jul 2015) $
#$Revision: 147222 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/23/4002325.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_4002325
loop_
_publ_author_name
'Nair, S.'
'Jeong, H.-K.'
'Chandrasekaran, A.'
'Tsapatsis, M.'
'Braunbarth, C.'
'Kuznicki, S.M.'
_publ_section_title
;
 Synthesis and structure determination of ETS-4 single crystals
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              4247
_journal_page_last               4254
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'H17.6 Na0.5 O47.05 Si12 Sr4 Ti5'
_chemical_name_systematic        'Na0.5 Sr4 (Ti5 H1.5 Si12 O39) (H2 O)8.05'
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   23.19
_cell_length_b                   7.2259
_cell_length_c                   6.9699
_cell_volume                     1167.937
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Nair_CMATEX_2001_955.cif
_cod_data_source_block           H17.6Na0.5O47.05Si12Sr4Ti5
_cod_database_code               4002325
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-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
-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
Ti1 Ti+4 0.25 0.25 0.5 1 0.0
O9 O-2 0.0676 0.306 0 0.5 0.0
O10 O-2 0 0.5 0 0.025 0.0
O1 O-2 0.1544 0 0 1 0.0
O8 O-2 0.2009 0.5 0 1 0.0
O2 O-2 0.0966 0 0.3112 1 0.0
Si1 Si+4 0.1624 0 0.2298 1 0.0
Na1 Na+1 0.25 0.25 0 0.125 0.0
Sr1 Sr+2 0.1366 0.5 0.2628 0.5 0.0
O6 O-2 0.0616 0.315 0.5 0.5 0.0
Si2 Si+4 0.0639 0.0951 0.5 0.5 0.0
O7 O-2 0 0.5 0.223 0.25 0.0
O4 O-2 0.2198 0 0.5 1 0.0
O3 O-2 0.1936 0.1859 0.2981 1 0.0
O5 O-2 0 0 0.5 1 0.0
Ti2 Ti+4 0 0.5 0.466 0.25 0.0
