data_[Ti2Si2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [5.6928]
_cell_length_b [5.6948]
_cell_length_c [11.6298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [TiSiS4]
_chemical_formula_sum '[Ti2 Si2 S8]'
_cell_volume [377.0340]
_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  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  1  0.5000  0.0000  0.5000  1
  Si  Si2  1  0.0000  0.0000  0.5000  1
  Si  Si3  1  0.0000  0.5000  0.0000  1
  S  S4  4  0.2095  0.2690  0.1039  1
  S  S5  4  0.2311  0.2096  0.6040  1
]