data_[Ti20S8]
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 [C2/c]
_cell_length_a [12.7859]
_cell_length_b [5.5864]
_cell_length_c [6.0583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti5S2]
_chemical_formula_sum '[Ti20 S8]'
_cell_volume [429.8313]
_cell_formula_units_Z [4]
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  8  0.0933  0.0952  0.4307  1.0
  Ti  Ti1  8  0.2185  0.3842  0.7900  1.0
  Ti  Ti2  4  0.0000  0.4034  0.7500  1.0
  S  S3  8  0.1055  0.2990  0.0871  1.0
]