data_HfPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   5.37
_cell_length_c   12.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb3
_chemical_formula_sum   'Hf2 Pb6'
_cell_volume   218.87
_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  0.0  0.0  0.72  1.0
  Hf  Hf1  1  0.67  0.69  0.5  1.0
  Pb  Pb2  1  0.67  0.0  0.81  1.0
  Pb  Pb3  1  0.0  0.0  0.17  1.0
  Pb  Pb4  1  0.67  0.0  0.2  1.0
  Pb  Pb5  1  0.67  0.69  0.06  1.0
  Pb  Pb6  1  0.0  0.69  0.41  1.0
  Pb  Pb7  1  0.0  0.69  0.02  1.0

data_HfPb3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.33
_cell_length_b   5.37
_cell_length_c   12.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfPb3
_chemical_formula_sum   'Hf2 Pb6'
_cell_volume   218.87
_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  0.33  0.34  0.39  1.0
  Pb  Pb1  2  0.33  0.66  0.09  1.0
  Pb  Pb2  2  0.33  0.66  0.7  1.0
  Pb  Pb3  2  0.33  0.34  0.94  1.0

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