data_Ti3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   142.49
_cell_angle_beta   72.32
_cell_angle_gamma   120.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Se
_chemical_formula_sum   'Ti3 Se1'
_cell_volume   67.81
_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  Ti1  1  0.0  0.0  0.22  1.0
  Ti  Ti2  1  0.64  0.69  0.72  1.0
  Ti  Ti3  1  0.64  0.31  0.72  1.0
  Se  Se0  1  0.64  0.0  0.22  1.0

data_Ti3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.04
_cell_length_c   5.09
_cell_angle_alpha   119.65
_cell_angle_beta   108.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Se
_chemical_formula_sum   'Ti3 Se1'
_cell_volume   67.81
_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  0.22  0.22  0.22  1.0
  Ti  Ti1  1  0.72  0.03  0.67  1.0
  Ti  Ti2  1  0.72  0.4  0.04  1.0
  Se  Se3  1  0.22  0.22  0.86  1.0

Ti Ti Ti Se
Ti Ti Ti Se 0 2 - - - 0 3 - o o 1 3 o + + 1 2 o o o 2 3 o o o 