data_Hf3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sn
_chemical_formula_sum   'Hf6 Sn2'
_cell_volume   174.19
_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
  Hf  Hf0  1  0.56  0.9  0.28  1.0
  Hf  Hf1  1  0.71  0.9  0.28  1.0
  Hf  Hf2  1  0.14  0.63  0.28  1.0
  Hf  Hf3  1  0.57  0.53  0.83  1.0
  Hf  Hf4  1  0.43  0.53  0.83  1.0
  Hf  Hf5  1  0.0  0.81  0.83  1.0
  Sn  Sn6  1  0.14  0.81  0.83  1.0
  Sn  Sn7  1  0.0  0.62  0.28  1.0

data_Hf3Sn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.11
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Sn
_chemical_formula_sum   'Hf6 Sn2'
_cell_volume   174.19
_cell_formula_units_Z   2
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
  Hf  Hf0  2  0.22  0.07  0.41  1.0
  Hf  Hf1  2  0.22  0.5  0.69  1.0
  Hf  Hf2  2  0.22  0.64  0.69  1.0
  Sn  Sn3  2  0.22  0.93  0.41  1.0

Hf Hf Hf Hf Hf Hf Sn Sn
Hf Hf Hf Hf Hf Hf Sn Sn 0 1 o o o 2 7 o o o 3 4 o o o 5 6 o o o 