data_Ba2TiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14
_cell_length_b   6.88
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiS4
_chemical_formula_sum   'Ba8 Ti4 S16'
_cell_volume   788.48
_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
  Ba  Ba0  1  0.93  0.16  0.96  1.0
  Ba  Ba1  1  0.34  0.72  0.18  1.0
  Ba  Ba2  1  0.91  0.72  0.1  1.0
  Ba  Ba3  1  0.36  0.16  0.31  1.0
  Ba  Ba4  1  0.78  0.72  0.24  1.0
  Ba  Ba5  1  0.23  0.16  0.45  1.0
  Ba  Ba6  1  0.79  0.16  0.37  1.0
  Ba  Ba7  1  0.21  0.72  0.59  1.0
  Ti  Ti24  1  0.49  0.16  0.91  1.0
  Ti  Ti25  1  0.05  0.16  0.37  1.0
  Ti  Ti26  1  0.08  0.72  0.19  1.0
  Ti  Ti27  1  0.65  0.72  0.64  1.0
  S  S8  1  0.74  0.16  0.14  1.0
  S  S9  1  0.37  0.72  0.24  1.0
  S  S10  1  0.52  0.06  0.87  1.0
  S  S11  1  0.52  0.37  0.87  1.0
  S  S12  1  0.09  0.06  0.41  1.0
  S  S13  1  0.09  0.37  0.41  1.0
  S  S14  1  0.8  0.72  0.04  1.0
  S  S15  1  0.17  0.16  0.14  1.0
  S  S16  1  0.97  0.72  0.41  1.0
  S  S17  1  0.34  0.16  0.51  1.0
  S  S18  1  0.05  0.5  0.14  1.0
  S  S19  1  0.05  0.81  0.14  1.0
  S  S20  1  0.62  0.5  0.69  1.0
  S  S21  1  0.62  0.81  0.69  1.0
  S  S22  1  0.77  0.16  0.31  1.0
  S  S23  1  0.4  0.72  0.41  1.0

data_Ba2TiS4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.88
_cell_length_b   9.14
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2TiS4
_chemical_formula_sum   'Ba8 Ti4 S16'
_cell_volume   788.48
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ba  Ba0  2  0.22  0.23  0.6  1.0
  Ba  Ba1  2  0.22  0.36  0.19  1.0
  Ba  Ba2  2  0.22  0.66  0.68  1.0
  Ba  Ba3  2  0.22  0.79  0.54  1.0
  Ti  Ti4  2  0.22  0.49  0.59  1.0
  Ti  Ti5  2  0.22  0.92  0.13  1.0
  S  S6  2  0.13  0.52  0.63  1.0
  S  S7  2  0.13  0.95  0.09  1.0
  S  S8  2  0.22  0.17  0.36  1.0
  S  S9  2  0.22  0.2  0.54  1.0
  S  S10  2  0.22  0.6  0.36  1.0
  S  S11  2  0.22  0.77  0.74  1.0
  S  S12  2  0.44  0.52  0.63  1.0
  S  S13  2  0.44  0.95  0.09  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ti Ti Ti Ti S S S S S S S S S S S S S S S S