data_TiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.2
_cell_length_b   9.06
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn3
_chemical_formula_sum   'Ti4 Sn12'
_cell_volume   375.1
_cell_formula_units_Z   4
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  Ti12  1  0.2  0.79  0.58  1.0
  Ti  Ti13  1  0.6  0.26  0.7  1.0
  Ti  Ti14  1  0.6  0.79  0.05  1.0
  Ti  Ti15  1  0.0  0.26  0.18  1.0
  Sn  Sn0  1  0.01  0.79  0.7  1.0
  Sn  Sn1  1  0.59  0.26  0.58  1.0
  Sn  Sn2  1  0.61  0.79  0.17  1.0
  Sn  Sn3  1  0.19  0.26  0.05  1.0
  Sn  Sn4  1  0.36  0.75  0.46  1.0
  Sn  Sn5  1  0.24  0.31  0.59  1.0
  Sn  Sn6  1  0.96  0.83  0.16  1.0
  Sn  Sn7  1  0.84  0.22  0.29  1.0
  Sn  Sn8  1  0.84  0.31  0.29  1.0
  Sn  Sn9  1  0.96  0.75  0.16  1.0
  Sn  Sn10  1  0.24  0.22  0.59  1.0
  Sn  Sn11  1  0.36  0.83  0.46  1.0

data_TiSn3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.75
_cell_length_b   7.2
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiSn3
_chemical_formula_sum   'Ti4 Sn12'
_cell_volume   375.1
_cell_formula_units_Z   4
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  0.2  0.1  0.76  1.0
  Ti  Ti1  2  0.32  0.5  0.24  1.0
  Sn  Sn2  2  0.09  0.26  0.81  1.0
  Sn  Sn3  2  0.09  0.26  0.72  1.0
  Sn  Sn4  2  0.2  0.49  0.24  1.0
  Sn  Sn5  2  0.21  0.14  0.28  1.0
  Sn  Sn6  2  0.21  0.14  0.19  1.0
  Sn  Sn7  2  0.33  0.91  0.76  1.0

Ti Ti Ti Ti Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn
Ti Ti Ti Ti Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn 0 4 o o o 0 8 o o o 0 15 o o o 1 5 o o o 2 6 o o o 3 11 - o o 3 12 - o o 3 7 o o o 8 15 o o o 9 14 o o o 10 13 o o o 11 12 o o o 