#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010275.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_1010275
_chemical_name_systematic          'Titanium sulfide'
_chemical_formula_structural       'Ti S2'
_chemical_formula_sum              'S2 Ti'
_publ_section_title
;
Roentgenographische Untersuchungen von Sn S~2~, Ti S~2~, Ti Se~2~, Ti
Te~2~
;
_publ_author_name                  'Oftedal, I'
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Leipzig)
;
_journal_coden_ASTM                ZPCLAH
_journal_volume                    134
_journal_year                      1928
_journal_page_first                301
_journal_page_last                 310
_cell_length_a                     3.397(3)
_cell_length_b                     3.397(3)
_cell_length_c                     5.691(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       56.9
_cell_formula_units_Z              1
_exptl_crystal_density_meas        3.31
_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  S2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ti1   Ti4+   1 a 0. 0. 0. 1.  0 d
  S1    S2-    2 d 0.3333 0.6667 0.25(2) 1.  0 d