data_[Ti8S8Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4531]
_cell_length_b [4.7776]
_cell_length_c [7.0734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2S2Cl]
_chemical_formula_sum '[Ti8 S8 Cl4]'
_cell_volume [362.8730]
_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  4  0.0032  0.5000  0.7106  1.0
  Ti  Ti1  4  0.1453  0.0000  0.5725  1.0
  S  S2  4  0.0078  0.0000  0.7611  1.0
  S  S3  4  0.1808  0.5000  0.5931  1.0
  Cl  Cl4  4  0.1531  0.5000  0.0994  1.0
]