data_Hf2FePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   149.04
_cell_angle_beta   134.93
_cell_angle_gamma   55.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FePb
_chemical_formula_sum   'Hf2 Fe1 Pb1'
_cell_volume   79.67
_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  0.31  0.78  1.0
  Hf  Hf2  1  0.0  0.0  0.64  1.0
  Fe  Fe0  1  0.0  0.0  0.14  1.0
  Pb  Pb3  1  0.0  0.31  0.47  1.0

data_Hf2FePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.63
_cell_length_c   6.04
_cell_angle_alpha   112.53
_cell_angle_beta   105.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FePb
_chemical_formula_sum   'Hf2 Fe1 Pb1'
_cell_volume   79.67
_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  0.64  0.64  1.0
  Hf  Hf1  1  0.69  0.46  0.46  1.0
  Fe  Fe2  1  0.0  0.14  0.14  1.0
  Pb  Pb3  1  0.69  0.15  0.15  1.0

Hf Hf Fe Pb