data_HfPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   11.94
_cell_angle_alpha   113.96
_cell_angle_beta   113.96
_cell_angle_gamma   30.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb3
_chemical_formula_sum   'Hf2 Pb6'
_cell_volume   221.98
_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  0.38  0.0  0.87  1.0
  Hf  Hf1  1  0.8  0.0  0.96  1.0
  Pb  Pb2  1  0.43  0.0  0.41  1.0
  Pb  Pb3  1  0.01  0.0  0.8  1.0
  Pb  Pb4  1  1.0  0.0  0.53  1.0
  Pb  Pb5  1  0.75  0.0  0.42  1.0
  Pb  Pb6  1  0.18  0.0  0.3  1.0
  Pb  Pb7  1  0.17  0.0  0.03  1.0

data_HfPb3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.36
_cell_length_b   6.33
_cell_length_c   11.01
_cell_angle_alpha   82.27
_cell_angle_beta   81.23
_cell_angle_gamma   74.63
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfPb3
_chemical_formula_sum   'Hf2 Pb6'
_cell_volume   221.98
_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  0.0  0.34  0.45  1.0
  Pb  Pb1  2  0.0  0.04  0.39  1.0
  Pb  Pb2  2  0.0  0.15  0.0  1.0
  Pb  Pb3  2  0.0  0.3  0.11  1.0

Hf Hf Pb Pb Pb Pb Pb Pb