data_TiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe2
_chemical_formula_sum   'Ti2 Se4'
_cell_volume   117.61
_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
  Ti  Ti4  1  0.07  0.0  0.22  1.0
  Ti  Ti5  1  0.0  0.07  0.64  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.07  0.07  0.0  1.0
  Se  Se2  1  0.07  0.0  0.6  1.0
  Se  Se3  1  0.0  0.07  0.26  1.0

data_TiSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSe2
_chemical_formula_sum   'Ti4 Se8'
_cell_volume   235.22
_cell_formula_units_Z   4
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  0.64  1.0
  Ti  Ti1  2  0.07  0.0  0.22  1.0
  Se  Se2  4  0.04  0.04  0.0  1.0
  Se  Se3  2  0.0  0.0  0.26  1.0
  Se  Se4  2  0.07  0.0  0.6  1.0

Ti Ti Se Se Se Se
Ti Ti Se Se Se Se 0 5 o o o 1 4 o o o 2 3 o o o 