data_HfTaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   148.82
_cell_angle_beta   128.7
_cell_angle_gamma   61.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaAu2
_chemical_formula_sum   'Hf1 Ta1 Au2'
_cell_volume   75.61
_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  0.0  0.0  0.93  1.0
  Ta  Ta3  1  0.54  0.0  0.44  1.0
  Au  Au0  1  0.0  0.0  0.87  1.0
  Au  Au1  1  0.0  0.48  0.5  1.0

data_HfTaAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.97
_cell_length_c   5.74
_cell_angle_alpha   115.65
_cell_angle_beta   105.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaAu2
_chemical_formula_sum   'Hf1 Ta1 Au2'
_cell_volume   75.61
_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  0.07  0.07  0.07  1.0
  Ta  Ta1  1  0.1  0.56  0.1  1.0
  Au  Au2  1  0.13  0.13  0.13  1.0
  Au  Au3  1  0.5  0.98  0.98  1.0

Hf Ta Au Au
Hf Ta Au Au 0 2 o o o 0 1 o o + 0 1 - o o 0 3 o - o 0 3 o o + 1 3 o - - 1 2 o o - 1 2 + o o 2 3 o - o 