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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/1/53/56/1535626.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_1535626
loop_
_publ_author_name
'Troyanov, S.I.'
'Timoshchenko, N.I.'
'Rybakov, V.B.'
'Fokina, Z.A.'
_publ_section_title
;
 Synthesis and crystal structure of nonachlorodititanate(IV)
 trichlorosulfonium (SCl3) (Ti2Cl9)
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              1683
_journal_page_last               1685
_journal_volume                  35
_journal_year                    1990
_chemical_formula_sum            'Cl12 S Ti2'
_chemical_name_systematic        '(S Cl3) (Ti2 Cl9)'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   21.513
_cell_length_b                   21.513
_cell_length_c                   17.318
_cell_volume                     6941.132
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Troyanov_ZNOKAQ_1990_1037.cif
_cod_data_source_block           Cl12S1Ti2
_cod_original_cell_volume        6941.133
_cod_original_formula_sum        'Cl12 S1 Ti2'
_cod_database_code               1535626
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
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
Cl12 Cl-1 0.39994 -0.04131 0.24086 1 0.0
Ti1 Ti+4 0.16927 0.00829 0.15003 1 0.0
Cl3 Cl-1 0.27794 0.07071 0.09365 1 0.0
S1 S+4 0.37222 0.01919 0.1808 1 0.0
Cl2 Cl-1 0.12794 -0.08948 0.07888 1 0.0
Cl4 Cl-1 0.07117 -0.0473 0.2448 1 0.0
Cl10 Cl-1 0.44725 0.05977 0.1002 1 0.0
Cl7 Cl-1 0.11211 0.04551 0.41321 1 0.0
Cl5 Cl-1 0.21525 0.09928 0.25565 1 0.0
Cl8 Cl-1 0.11067 -0.11136 0.39997 1 0.0
Cl11 Cl-1 0.40119 0.10164 0.25012 1 0.0
Ti2 Ti+4 0.16243 -0.00321 0.34701 1 0.0
Cl9 Cl-1 0.26798 0.04749 0.41005 1 0.0
Cl6 Cl-1 0.21736 -0.0469 0.24507 1 0.0
Cl1 Cl-1 0.11606 0.05829 0.09106 1 0.0
