data_HfPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   5.31
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   97.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb2
_chemical_formula_sum   'Hf2 Pb4'
_cell_volume   165.87
_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  0.29  0.98  0.73  1.0
  Hf  Hf1  1  0.66  0.33  0.89  1.0
  Pb  Pb2  1  0.87  0.98  1.0  1.0
  Pb  Pb3  1  0.28  0.33  0.03  1.0
  Pb  Pb4  1  0.68  0.98  0.58  1.0
  Pb  Pb5  1  0.08  0.33  0.62  1.0

data_HfPb2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.25
_cell_length_b   5.31
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   97.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfPb2
_chemical_formula_sum   'Hf2 Pb4'
_cell_volume   165.87
_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  0.19  0.17  0.58  1.0
  Pb  Pb1  2  0.2  0.83  0.28  1.0
  Pb  Pb2  2  0.39  0.83  0.69  1.0

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