data_[Ti10S16]
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 [Cm]
_cell_length_a [24.9259]
_cell_length_b [3.4173]
_cell_length_c [5.9381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti5S8]
_chemical_formula_sum '[Ti10 S16]'
_cell_volume [493.1593]
_cell_formula_units_Z [2]
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  0.1274  0.0000  0.4537  1.0
  Ti  Ti1  2  0.1303  0.5000  0.9600  1.0
  Ti  Ti2  2  0.2421  0.0000  0.9098  1.0
  Ti  Ti3  2  0.3701  0.5000  0.5477  1.0
  Ti  Ti4  2  0.3703  0.0000  0.0327  1.0
  S  S5  2  0.0700  0.5000  0.2377  1.0
  S  S6  2  0.0723  0.0000  0.7423  1.0
  S  S7  2  0.1902  0.0000  0.1962  1.0
  S  S8  2  0.1904  0.5000  0.6747  1.0
  S  S9  2  0.3069  0.5000  0.1465  1.0
  S  S10  2  0.3086  0.0000  0.6494  1.0
  S  S11  2  0.4260  0.0000  0.4256  1.0
  S  S12  2  0.4287  0.5000  0.9284  1.0
]