data_TiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.38
_cell_angle_alpha   113.88
_cell_angle_beta   113.88
_cell_angle_gamma   29.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe
_chemical_formula_sum   'Ti3 Se3'
_cell_volume   117.68
_cell_formula_units_Z   3
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  0.99  0.0  0.22  1.0
  Ti  Ti4  1  0.75  0.0  0.12  1.0
  Ti  Ti5  1  0.48  0.0  0.57  1.0
  Se  Se0  1  0.32  0.0  0.5  1.0
  Se  Se1  1  0.95  0.0  0.33  1.0
  Se  Se2  1  0.24  0.0  0.67  1.0

data_TiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   6.38
_cell_length_c   6.42
_cell_angle_alpha   113.88
_cell_angle_beta   104.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe
_chemical_formula_sum   'Ti3 Se3'
_cell_volume   117.68
_cell_formula_units_Z   3
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  0.12  0.75  1.0
  Ti  Ti1  1  0.0  0.22  0.99  1.0
  Ti  Ti2  1  0.0  0.57  0.48  1.0
  Se  Se3  1  0.0  0.33  0.95  1.0
  Se  Se4  1  0.0  0.5  0.32  1.0
  Se  Se5  1  0.0  0.67  0.24  1.0

Ti Ti Ti Se Se Se