data_HfPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   8.14
_cell_angle_alpha   103.33
_cell_angle_beta   103.33
_cell_angle_gamma   30.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb2
_chemical_formula_sum   'Hf2 Pb4'
_cell_volume   160.12
_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  0.05  0.0  0.74  1.0
  Hf  Hf1  1  0.76  0.0  0.43  1.0
  Pb  Pb2  1  0.57  0.0  0.8  1.0
  Pb  Pb3  1  0.79  0.0  0.39  1.0
  Pb  Pb4  1  0.38  0.0  0.86  1.0
  Pb  Pb5  1  0.32  0.0  0.07  1.0

data_HfPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   6.28
_cell_length_c   8.14
_cell_angle_alpha   103.33
_cell_angle_beta   90.0
_cell_angle_gamma   105.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb2
_chemical_formula_sum   'Hf2 Pb4'
_cell_volume   160.12
_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  0.24  0.57  1.0
  Hf  Hf1  1  0.0  0.95  0.26  1.0
  Pb  Pb2  1  0.0  0.21  0.61  1.0
  Pb  Pb3  1  0.0  0.43  0.2  1.0
  Pb  Pb4  1  0.0  0.62  0.14  1.0
  Pb  Pb5  1  0.0  0.68  0.93  1.0

Hf Hf Pb Pb Pb Pb
Hf Hf Pb Pb Pb Pb 0 4 o o o 1 3 o o o 2 4 o o o 4 5 o o + 