#------------------------------------------------------------------------------
#$Date: 2015-07-13 02:27:17 +0200 (lun 13 de jul de 2015) $
#$Revision: 148914 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/73/1527373.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_1527373
loop_
_publ_author_name
'Flink, E.'
'Wiegers, G.A.'
'Jellinek, F.'
_publ_section_title
;
 The system titanium-sulfur. I. The structure of Ti5 S8 and the unit cells
 of Ti3 S4 and Ti4 S5
;
_journal_name_full
;
Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first              869
_journal_page_last               872
_journal_volume                  85
_journal_year                    1966
_chemical_formula_sum            'S12 Ti7.5'
_chemical_name_systematic        'Ti7.5 S12'
_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            1
_cell_length_a                   3.418
_cell_length_b                   3.418
_cell_length_c                   34.36
_cell_volume                     347.639
_citation_journal_id_ASTM        RTCPA3
_cod_data_source_file            Flink_RTCPA3_1966_1533.cif
_cod_data_source_block           S12Ti7.5
_cod_original_cell_volume        347.6385
_cod_database_code               1527373
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 0 0 0 1 0.0
Ti3 Ti 0 0 0.0833 0.25 0.0
S2 S 0 0 0.375 1 0.0
S1 S 0 0 0.2083 1 0.0
Ti2 Ti 0 0 0.5 1 0.0
