data_Ti3(SeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   18.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3(SeS2)2
_chemical_formula_sum   'Ti3 Se2 S4'
_cell_volume   192.11
_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  0.73  0.0  0.11  1.0
  Ti  Ti1  1  0.73  0.0  0.15  1.0
  Ti  Ti2  1  0.73  0.0  0.41  1.0
  Se  Se3  1  0.0  0.0  0.78  1.0
  Se  Se4  1  0.0  0.0  0.95  1.0
  S  S5  1  0.0  0.0  0.46  1.0
  S  S6  1  0.0  0.0  0.56  1.0
  S  S7  1  0.0  0.0  0.77  1.0
  S  S8  1  0.0  0.0  0.74  1.0

data_Ti3(SeS2)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.46
_cell_length_b   6.0
_cell_length_c   18.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3(SeS2)2
_chemical_formula_sum   'Ti6 Se4 S8'
_cell_volume   384.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.23  0.5  0.11  1.0
  Ti  Ti1  2  0.23  0.5  0.15  1.0
  Ti  Ti2  2  0.23  0.5  0.41  1.0
  Se  Se3  2  0.0  0.0  0.78  1.0
  Se  Se4  2  0.0  0.0  0.95  1.0
  S  S5  2  0.0  0.0  0.74  1.0
  S  S6  2  0.0  0.0  0.46  1.0
  S  S7  2  0.0  0.0  0.56  1.0
  S  S8  2  0.0  0.0  0.77  1.0

Ti Ti Ti Se Se S S S S
Ti Ti Ti Se Se S S S S 0 1 o o o 0 4 + o - 0 4 o o - 1 4 + o - 2 5 + o o 3 7 o o o 3 4 o o o 4 4 + + o 4 4 o + o 4 4 + o o 4 7 o o o 4 8 o o o 5 6 o o o 7 8 o o o 