data_Hf2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuAu
_chemical_formula_sum   'Hf2 Cu1 Au1'
_cell_volume   72.34
_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  Hf2  1  0.27  0.0  0.21  1.0
  Hf  Hf3  1  0.0  0.0  0.89  1.0
  Cu  Cu1  1  0.0  0.0  0.73  1.0
  Au  Au0  1  0.27  0.0  0.2  1.0

data_Hf2CuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuAu
_chemical_formula_sum   'Hf2 Cu1 Au1'
_cell_volume   72.34
_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  0.0  0.89  1.0
  Hf  Hf1  1  0.27  0.0  0.21  1.0
  Cu  Cu2  1  0.0  0.0  0.73  1.0
  Au  Au3  1  0.27  0.0  0.2  1.0

Hf Hf Cu Au
Hf Hf Cu Au 0 3 o o o 1 2 o o o 