data_Hf2BiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   142.31
_cell_angle_beta   131.29
_cell_angle_gamma   63.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BiPb
_chemical_formula_sum   'Hf2 Bi1 Pb1'
_cell_volume   97.09
_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  0.0  0.04  1.0
  Hf  Hf2  1  0.93  0.0  0.45  1.0
  Bi  Bi0  1  0.0  0.47  0.68  1.0
  Pb  Pb3  1  0.0  0.0  0.01  1.0

data_Hf2BiPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.93
_cell_length_c   5.98
_cell_angle_alpha   114.36
_cell_angle_beta   108.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BiPb
_chemical_formula_sum   'Hf2 Bi1 Pb1'
_cell_volume   97.09
_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  0.04  0.04  1.0
  Hf  Hf1  1  0.0  0.45  0.52  1.0
  Bi  Bi2  1  0.53  0.21  0.21  1.0
  Pb  Pb3  1  0.0  0.01  0.01  1.0

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