data_Ti2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   6.99
_cell_angle_alpha   116.3
_cell_angle_beta   116.3
_cell_angle_gamma   37.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Se
_chemical_formula_sum   'Ti4 Se2'
_cell_volume   100.0
_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  Ti2  1  0.78  0.0  0.03  1.0
  Ti  Ti3  1  0.65  0.0  0.3  1.0
  Ti  Ti4  1  0.8  0.0  0.87  1.0
  Ti  Ti5  1  0.66  0.0  0.15  1.0
  Se  Se0  1  0.35  0.0  0.1  1.0
  Se  Se1  1  0.1  0.0  0.07  1.0

data_Ti2Se
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.33
_cell_length_b   5.14
_cell_length_c   6.59
_cell_angle_alpha   71.97
_cell_angle_beta   75.35
_cell_angle_gamma   71.07
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Se
_chemical_formula_sum   'Ti4 Se2'
_cell_volume   100.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.21  0.22  1.0
  Ti  Ti1  2  0.0  0.38  0.06  1.0
  Se  Se2  2  0.0  0.11  0.02  1.0

Ti Ti Ti Ti Se Se