data_[Ti3S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.4205]
_cell_length_b [3.4205]
_cell_length_c [20.1829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TiS2]
_chemical_formula_sum '[Ti3 S6]'
_cell_volume [204.5034]
_cell_formula_units_Z [3]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ti  Ti0  2  0.0000  0.0000  0.1456  1.0
  Ti  Ti1  1  0.0000  0.0000  0.5000  1.0
  S  S2  2  0.3333  0.6667  0.0756  1.0
  S  S3  2  0.3333  0.6667  0.4298  1.0
  S  S4  2  0.3333  0.6667  0.7842  1.0
]