data_BaTiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiS3
_chemical_formula_sum   'Ba2 Ti2 S6'
_cell_volume   234.7
_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
  Ba  Ba8  1  0.41  0.97  0.38  1.0
  Ba  Ba9  1  0.0  0.93  0.46  1.0
  Ti  Ti6  1  0.0  0.0  0.92  1.0
  Ti  Ti7  1  0.0  0.0  0.0  1.0
  S  S0  1  0.72  0.93  0.38  1.0
  S  S1  1  0.28  0.93  0.38  1.0
  S  S2  1  0.0  0.95  0.38  1.0
  S  S3  1  0.41  0.95  0.46  1.0
  S  S4  1  0.69  0.98  0.46  1.0
  S  S5  1  0.12  0.98  0.46  1.0

data_BaTiS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.84
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiS3
_chemical_formula_sum   'Ba2 Ti2 S6'
_cell_volume   234.7
_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
  Ba  Ba0  1  0.38  0.41  0.97  1.0
  Ba  Ba1  1  0.46  0.0  0.93  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.92  0.0  0.0  1.0
  S  S4  1  0.38  0.0  0.95  1.0
  S  S5  1  0.38  0.28  0.93  1.0
  S  S6  1  0.38  0.72  0.93  1.0
  S  S7  1  0.46  0.12  0.98  1.0
  S  S8  1  0.46  0.41  0.95  1.0
  S  S9  1  0.46  0.69  0.98  1.0

Ba Ba Ti Ti S S S S S S
Ba Ba Ti Ti S S S S S S 0 7 o o o 0 5 o o o 1 6 o o o 1 9 o o o 2 3 o o + 4 8 o o o 