data_Ti2SnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   140.19
_cell_angle_beta   140.19
_cell_angle_gamma   57.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SnSe
_chemical_formula_sum   'Ti2 Sn1 Se1'
_cell_volume   76.62
_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  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.95  0.0  0.51  1.0
  Sn  Sn1  1  0.0  0.95  0.51  1.0
  Se  Se0  1  0.0  0.0  0.03  1.0

data_Ti2SnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   5.73
_cell_angle_alpha   109.9
_cell_angle_beta   109.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SnSe
_chemical_formula_sum   'Ti2 Sn1 Se1'
_cell_volume   76.62
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.51  0.56  0.56  1.0
  Sn  Sn2  1  0.56  0.51  0.56  1.0
  Se  Se3  1  0.03  0.03  0.03  1.0

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