data_HfPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.36
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb
_chemical_formula_sum   'Hf4 Pb4'
_cell_volume   191.34
_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
  Hf  Hf0  1  0.51  0.02  0.29  1.0
  Hf  Hf1  1  0.55  0.02  0.77  1.0
  Hf  Hf2  1  0.35  0.34  0.27  1.0
  Hf  Hf3  1  0.4  0.34  0.75  1.0
  Pb  Pb4  1  0.64  0.02  0.27  1.0
  Pb  Pb5  1  0.68  0.02  0.75  1.0
  Pb  Pb6  1  0.22  0.34  0.29  1.0
  Pb  Pb7  1  0.27  0.34  0.78  1.0

data_HfPb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.36
_cell_length_b   5.91
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfPb
_chemical_formula_sum   'Hf4 Pb4'
_cell_volume   191.34
_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
  Hf  Hf0  2  0.34  0.55  0.77  1.0
  Hf  Hf1  2  0.34  0.6  0.25  1.0
  Pb  Pb2  2  0.34  0.68  0.75  1.0
  Pb  Pb3  2  0.34  0.73  0.23  1.0

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