data_TiSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe5
_chemical_formula_sum   'Ti1 Se5'
_cell_volume   121.72
_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  Ti5  1  0.0  0.0  0.0  1.0
  Se  Se0  1  0.96  0.0  0.37  1.0
  Se  Se1  1  0.75  0.29  0.37  1.0
  Se  Se2  1  0.02  0.43  0.37  1.0
  Se  Se3  1  0.73  0.57  0.0  1.0
  Se  Se4  1  0.0  0.15  0.0  1.0

data_TiSe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe5
_chemical_formula_sum   'Ti1 Se5'
_cell_volume   121.72
_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  0.0  0.0  0.0  1.0
  Se  Se1  1  -0.0  -0.0  0.15  1.0
  Se  Se2  1  0.0  0.73  0.57  1.0
  Se  Se3  1  0.37  0.02  0.43  1.0
  Se  Se4  1  0.37  0.75  0.29  1.0
  Se  Se5  1  0.37  0.96  0.0  1.0

Ti Se Se Se Se Se