data_Hf2CuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   147.52
_cell_angle_beta   129.07
_cell_angle_gamma   61.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuPb
_chemical_formula_sum   'Hf2 Cu1 Pb1'
_cell_volume   81.88
_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  Hf1  1  0.0  0.51  0.78  1.0
  Hf  Hf2  1  0.0  0.0  0.41  1.0
  Cu  Cu0  1  0.0  0.0  0.57  1.0
  Pb  Pb3  1  0.0  0.51  0.26  1.0

data_Hf2CuPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.01
_cell_length_c   5.83
_cell_angle_alpha   115.46
_cell_angle_beta   106.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuPb
_chemical_formula_sum   'Hf2 Cu1 Pb1'
_cell_volume   81.88
_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  0.22  0.73  0.73  1.0
  Hf  Hf1  1  0.59  0.59  0.59  1.0
  Cu  Cu2  1  0.43  0.43  0.43  1.0
  Pb  Pb3  1  0.74  0.25  0.25  1.0

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