data_Al3Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64
_cell_length_b   8.64
_cell_length_c   8.64
_cell_angle_alpha   96.61
_cell_angle_beta   96.61
_cell_angle_gamma   140.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Sn5
_chemical_formula_sum   'Al6 Sn10'
_cell_volume   387.42
_cell_formula_units_Z   2
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
  Al  Al0  1  0.0  0.0  0.47  1.0
  Al  Al1  1  0.0  0.0  0.4  1.0
  Al  Al2  1  0.92  0.82  0.93  1.0
  Al  Al3  1  0.82  0.92  0.0  1.0
  Al  Al4  1  0.92  0.67  0.0  1.0
  Al  Al5  1  0.82  0.08  0.93  1.0
  Sn  Sn6  1  0.0  0.75  0.47  1.0
  Sn  Sn7  1  0.75  0.0  0.47  1.0
  Sn  Sn8  1  0.62  0.19  0.0  1.0
  Sn  Sn9  1  0.13  0.56  0.93  1.0
  Sn  Sn10  1  0.87  0.56  0.0  1.0
  Sn  Sn11  1  0.88  0.19  0.93  1.0
  Sn  Sn12  1  0.94  0.87  0.0  1.0
  Sn  Sn13  1  0.81  0.88  0.93  1.0
  Sn  Sn14  1  0.56  0.87  0.93  1.0
  Sn  Sn15  1  0.19  0.88  0.0  1.0

data_Al3Sn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.86
_cell_length_b   8.64
_cell_length_c   8.64
_cell_angle_alpha   83.39
_cell_angle_beta   70.17
_cell_angle_gamma   70.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Sn5
_chemical_formula_sum   'Al6 Sn10'
_cell_volume   387.42
_cell_formula_units_Z   2
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
  Al  Al0  1  0.0  0.0  0.53  1.0
  Al  Al1  1  0.0  0.0  0.6  1.0
  Al  Al2  1  0.08  0.75  0.07  1.0
  Al  Al3  1  0.67  0.25  0.0  1.0
  Al  Al4  1  0.82  0.1  0.07  1.0
  Al  Al5  1  0.92  0.9  0.0  1.0
  Sn  Sn6  1  0.0  0.75  0.53  1.0
  Sn  Sn7  1  0.19  0.43  0.0  1.0
  Sn  Sn8  1  0.19  0.69  0.07  1.0
  Sn  Sn9  1  0.56  0.31  0.0  1.0
  Sn  Sn10  1  0.56  0.57  0.07  1.0
  Sn  Sn11  1  0.75  0.25  0.53  1.0
  Sn  Sn12  1  0.87  0.07  0.0  1.0
  Sn  Sn13  1  0.87  0.69  0.07  1.0
  Sn  Sn14  1  0.88  0.31  0.0  1.0
  Sn  Sn15  1  0.88  0.93  0.07  1.0

Al Al Al Al Al Al Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn