data_Ti3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Sn
_chemical_formula_sum   'Ti3 Sn1'
_cell_volume   75.17
_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  0.0  1.0
  Ti  Ti2  1  0.53  0.88  0.02  1.0
  Ti  Ti3  1  0.53  0.88  0.23  1.0
  Sn  Sn0  1  0.0  0.0  0.63  1.0

data_Ti3Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Sn
_chemical_formula_sum   'Ti3 Sn1'
_cell_volume   75.17
_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  0.53  0.88  0.02  1.0
  Ti  Ti2  1  0.53  0.88  0.23  1.0
  Sn  Sn3  1  0.0  0.0  0.63  1.0

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