data_TiSn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   150.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn5
_chemical_formula_sum   'Ti1 Sn5'
_cell_volume   150.73
_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  Ti5  1  0.0  0.0  0.0  1.0
  Sn  Sn0  1  0.08  0.64  0.31  1.0
  Sn  Sn1  1  0.08  0.61  0.0  1.0
  Sn  Sn2  1  0.08  0.0  0.31  1.0
  Sn  Sn3  1  0.08  0.39  0.0  1.0
  Sn  Sn4  1  0.08  0.36  0.31  1.0

data_TiSn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.61
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   104.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn5
_chemical_formula_sum   'Ti1 Sn5'
_cell_volume   150.73
_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
  Sn  Sn1  1  0.0  0.69  0.92  1.0
  Sn  Sn2  1  0.36  0.69  0.28  1.0
  Sn  Sn3  1  0.39  0.0  0.3  1.0
  Sn  Sn4  1  0.61  0.0  0.53  1.0
  Sn  Sn5  1  0.64  0.69  0.55  1.0

Ti Sn Sn Sn Sn Sn