data_TiIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Se
_chemical_formula_sum   'Ti1 In2 Se1'
_cell_volume   90.59
_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  0.87  1.0
  In  In0  1  0.66  0.66  0.92  1.0
  In  In1  1  0.0  0.0  0.15  1.0
  Se  Se2  1  0.66  0.66  0.73  1.0

data_TiIn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiIn2Se
_chemical_formula_sum   'Ti2 In4 Se2'
_cell_volume   181.18
_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  0.0  0.0  0.87  1.0
  In  In1  2  0.0  0.0  0.15  1.0
  In  In2  2  0.16  0.5  0.92  1.0
  Se  Se3  2  0.16  0.5  0.73  1.0

Ti In In Se
Ti In In Se 0 3 - - o 0 1 - - o 0 2 o o + 1 3 o o o 1 2 + + + 