data_[Ti6Se6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.7127]
_cell_length_b [19.2555]
_cell_length_c [12.7101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [TiSeS]
_chemical_formula_sum '[Ti6 Se6 S6]'
_cell_volume [1431.1816]
_cell_formula_units_Z [6]
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  0.1204  0.4737  0.9187  1
  Ti  Ti1  2  0.3705  0.4865  0.7387  1
  Ti  Ti2  2  0.9046  0.4982  0.6258  1
  Se  Se3  2  0.1223  0.3895  0.7599  1
  Se  Se4  2  0.1516  0.4220  0.3107  1
  Se  Se5  2  0.5425  0.4530  0.9690  1
  S  S6  2  0.0973  0.4313  0.5398  1
  S  S7  2  0.1773  0.4189  0.0970  1
  S  S8  2  0.7260  0.4643  0.7529  1
]