data_Ti2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   19.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Se
_chemical_formula_sum   'Ti6 Se3'
_cell_volume   176.74
_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  0.0  0.0  0.6  1.0
  Ti  Ti4  1  0.0  0.0  0.19  1.0
  Ti  Ti5  1  0.0  0.85  0.4  1.0
  Ti  Ti6  1  0.61  0.93  0.39  1.0
  Ti  Ti7  1  0.0  0.85  0.78  1.0
  Ti  Ti8  1  0.61  0.93  0.02  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.85  0.94  1.0
  Se  Se2  1  0.61  0.93  0.86  1.0

data_Ti2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   19.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Se
_chemical_formula_sum   'Ti6 Se3'
_cell_volume   176.74
_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  0.85  0.4  1.0
  Ti  Ti1  1  -0.0  0.85  0.78  1.0
  Ti  Ti2  1  0.0  0.0  0.19  1.0
  Ti  Ti3  1  0.0  0.0  0.6  1.0
  Ti  Ti4  1  0.61  0.93  0.02  1.0
  Ti  Ti5  1  0.61  0.93  0.39  1.0
  Se  Se6  1  -0.0  0.85  0.94  1.0
  Se  Se7  1  0.0  0.0  0.0  1.0
  Se  Se8  1  0.61  0.93  0.86  1.0

Ti Ti Ti Ti Ti Ti Se Se Se