#------------------------------------------------------------------------------
#$Date: 2015-07-14 03:05:27 +0300 (Tue, 14 Jul 2015) $
#$Revision: 151892 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/89/1528998.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_1528998
loop_
_publ_author_name
'Wiegers, G.A.'
'Jellinek, F.'
_publ_section_title
;
 The system titanium-sulfur. II. The structures Ti3 S4 and Ti4 S5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              519
_journal_page_last               525
_journal_volume                  1
_journal_year                    1970
_chemical_formula_sum            'S3.56 Ti2.67'
_chemical_name_systematic        '(Ti3 S4).89'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   3.441
_cell_length_b                   3.441
_cell_length_c                   60.48
_cell_volume                     620.171
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Wiegers_JSSCBI_1970_1917.cif
_cod_data_source_block           S3.56Ti2.67
_cod_original_cell_volume        620.1714
_cod_database_code               1528998
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,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
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+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
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+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
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+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
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+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
Ti1 Ti+2 0 0 0 1 0.0
S3 S-2 0 0 0.4028 1 0.0
Ti4 Ti+2 0 0 0.2382 0.95 0.0
Ti3 Ti+2 0 0 0.1879 0.71 0.0
S4 S-2 0 0 0.5 1 0.0
Ti2 Ti+2 0 0 0.0518 0.52 0.0
S2 S-2 0 0 0.3094 1 0.0
S1 S-2 0 0 0.119 1 0.0
