data_Hf2PbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   129.87
_cell_angle_beta   129.87
_cell_angle_gamma   73.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PbAu
_chemical_formula_sum   'Hf2 Pb1 Au1'
_cell_volume   84.45
_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  0.24  0.0  0.11  1.0
  Hf  Hf2  1  0.0  0.24  0.11  1.0
  Pb  Pb3  1  0.0  0.0  0.22  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Hf2PbAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   126.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2PbAu
_chemical_formula_sum   'Hf4 Pb2 Au2'
_cell_volume   168.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.38  0.62  0.88  1.0
  Pb  Pb1  2  0.0  0.0  0.22  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0

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