data_Hf2TiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   3.05
_cell_angle_alpha   100.27
_cell_angle_beta   100.27
_cell_angle_gamma   115.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiAu
_chemical_formula_sum   'Hf2 Ti1 Au1'
_cell_volume   78.0
_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  0.96  0.69  0.44  1.0
  Hf  Hf2  1  0.96  0.31  0.44  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.94  0.0  0.0  1.0

data_Hf2TiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   115.01
_cell_angle_beta   100.27
_cell_angle_gamma   100.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiAu
_chemical_formula_sum   'Hf2 Ti1 Au1'
_cell_volume   78.0
_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  0.44  0.96  0.69  1.0
  Hf  Hf1  1  0.44  0.96  0.31  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  -0.0  0.94  0.0  1.0

Hf Hf Ti Au