data_Hf3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   5.17
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Pb
_chemical_formula_sum   'Hf3 Pb1'
_cell_volume   91.06
_cell_formula_units_Z   1
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  0.61  0.0  0.42  1.0
  Hf  Hf1  1  0.0  0.0  0.72  1.0
  Hf  Hf2  1  0.0  0.59  0.63  1.0
  Pb  Pb3  1  0.61  0.59  0.84  1.0

data_Hf3Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.17
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Pb
_chemical_formula_sum   'Hf3 Pb1'
_cell_volume   91.06
_cell_formula_units_Z   1
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  0.0  0.59  0.63  1.0
  Hf  Hf2  1  0.61  0.0  0.42  1.0
  Pb  Pb3  1  0.61  0.59  0.84  1.0

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