data_HfPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   5.42
_cell_angle_alpha   100.67
_cell_angle_beta   100.67
_cell_angle_gamma   30.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb
_chemical_formula_sum   'Hf2 Pb2'
_cell_volume   98.15
_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  0.52  0.0  0.65  1.0
  Hf  Hf1  1  0.03  0.0  0.66  1.0
  Pb  Pb2  1  0.61  0.0  0.44  1.0
  Pb  Pb3  1  0.95  0.0  0.88  1.0

data_HfPb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.19
_cell_length_b   5.42
_cell_length_c   6.01
_cell_angle_alpha   100.67
_cell_angle_beta   105.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfPb
_chemical_formula_sum   'Hf2 Pb2'
_cell_volume   98.15
_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  0.5  0.24  1.0
  Pb  Pb1  2  0.0  0.28  0.33  1.0

Hf Hf Pb Pb