data_TiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   111.07
_cell_angle_beta   111.07
_cell_angle_gamma   111.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS3
_chemical_formula_sum   'Ti1 S3'
_cell_volume   66.02
_cell_formula_units_Z   1
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  Ti3  1  0.0  0.0  0.0  1.0
  S  S0  1  0.14  0.93  0.38  1.0
  S  S1  1  0.0  0.15  0.38  1.0
  S  S2  1  0.86  0.93  0.38  1.0

data_TiS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   111.07
_cell_angle_beta   107.82
_cell_angle_gamma   107.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS3
_chemical_formula_sum   'Ti1 S3'
_cell_volume   66.02
_cell_formula_units_Z   1
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  0.0  1.0
  S  S1  1  0.38  0.24  0.45  1.0
  S  S2  1  0.38  0.38  0.23  1.0
  S  S3  1  0.38  0.52  0.45  1.0

Ti S S S
Ti S S S 0 2 o o o 0 1 o - o 1 2 o + o 1 3 - o o 2 3 - - o 