data_TiSiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiSe2
_chemical_formula_sum   'Ti1 Si1 Se2'
_cell_volume   77.28
_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  0.64  0.64  0.26  1.0
  Si  Si2  1  0.0  0.0  0.74  1.0
  Se  Se0  1  0.0  0.0  0.58  1.0
  Se  Se1  1  0.64  0.64  0.49  1.0

data_TiSiSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSiSe2
_chemical_formula_sum   'Ti2 Si2 Se4'
_cell_volume   154.57
_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  0.14  0.5  0.26  1.0
  Si  Si1  2  0.0  0.0  0.74  1.0
  Se  Se2  2  0.0  0.0  0.58  1.0
  Se  Se3  2  0.14  0.5  0.49  1.0

Ti Si Se Se