data_TiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   17.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS3
_chemical_formula_sum   'Ti6 S18'
_cell_volume   429.79
_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  Ti18  1  0.0  0.0  0.46  1.0
  Ti  Ti19  1  0.0  0.0  0.38  1.0
  Ti  Ti20  1  0.64  0.52  0.34  1.0
  Ti  Ti21  1  0.64  0.52  0.42  1.0
  Ti  Ti22  1  0.0  0.04  0.42  1.0
  Ti  Ti23  1  0.0  0.04  0.5  1.0
  S  S0  1  0.0  0.53  0.46  1.0
  S  S1  1  0.72  0.3  0.46  1.0
  S  S2  1  0.28  0.3  0.46  1.0
  S  S3  1  0.64  0.04  0.38  1.0
  S  S4  1  0.92  0.26  0.38  1.0
  S  S5  1  0.35  0.26  0.38  1.0
  S  S6  1  0.64  0.07  0.19  1.0
  S  S7  1  0.3  0.75  0.19  1.0
  S  S8  1  0.98  0.75  0.19  1.0
  S  S9  1  0.64  0.07  0.73  1.0
  S  S10  1  0.3  0.75  0.73  1.0
  S  S11  1  0.98  0.75  0.73  1.0
  S  S12  1  0.0  0.5  0.65  1.0
  S  S13  1  0.34  0.82  0.65  1.0
  S  S14  1  0.66  0.82  0.65  1.0
  S  S15  1  0.0  0.5  0.11  1.0
  S  S16  1  0.34  0.82  0.11  1.0
  S  S17  1  0.66  0.82  0.11  1.0

data_TiS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   17.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS3
_chemical_formula_sum   'Ti6 S18'
_cell_volume   429.79
_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  1  0.0  0.0  0.38  1.0
  Ti  Ti1  1  0.0  0.0  0.46  1.0
  Ti  Ti2  1  0.0  0.04  0.42  1.0
  Ti  Ti3  1  0.0  0.04  0.5  1.0
  Ti  Ti4  1  0.64  0.52  0.34  1.0
  Ti  Ti5  1  0.64  0.52  0.42  1.0
  S  S6  1  0.0  0.5  0.11  1.0
  S  S7  1  0.0  0.5  0.65  1.0
  S  S8  1  0.0  0.53  0.46  1.0
  S  S9  1  0.28  0.3  0.46  1.0
  S  S10  1  0.3  0.75  0.19  1.0
  S  S11  1  0.3  0.75  0.73  1.0
  S  S12  1  0.34  0.82  0.11  1.0
  S  S13  1  0.34  0.82  0.65  1.0
  S  S14  1  0.35  0.26  0.38  1.0
  S  S15  1  0.64  0.04  0.38  1.0
  S  S16  1  0.64  0.07  0.19  1.0
  S  S17  1  0.64  0.07  0.73  1.0
  S  S18  1  0.66  0.82  0.11  1.0
  S  S19  1  0.66  0.82  0.65  1.0
  S  S20  1  0.72  0.3  0.46  1.0
  S  S21  1  0.92  0.26  0.38  1.0
  S  S22  1  0.98  0.75  0.19  1.0
  S  S23  1  0.98  0.75  0.73  1.0

Ti Ti Ti Ti Ti Ti S S S S S S S S S S S S S S S S S S