data_Hf2PbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   5.09
_cell_angle_alpha   114.57
_cell_angle_beta   114.57
_cell_angle_gamma   31.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PbAu
_chemical_formula_sum   'Hf2 Pb1 Au1'
_cell_volume   87.34
_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  0.11  0.0  0.11  1.0
  Hf  Hf2  1  0.4  0.0  0.48  1.0
  Pb  Pb3  1  0.52  0.0  0.27  1.0
  Au  Au0  1  0.03  0.0  0.03  1.0

data_Hf2PbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.09
_cell_length_c   6.02
_cell_angle_alpha   114.57
_cell_angle_beta   105.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PbAu
_chemical_formula_sum   'Hf2 Pb1 Au1'
_cell_volume   87.34
_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  0.11  0.11  1.0
  Hf  Hf1  1  0.0  0.48  0.4  1.0
  Pb  Pb2  1  0.0  0.27  0.52  1.0
  Au  Au3  1  0.0  0.03  0.03  1.0

Hf Hf Pb Au
Hf Hf Pb Au 0 3 o o o 1 2 o o o 