data_BaHf2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   6.73
_cell_angle_alpha   99.53
_cell_angle_beta   99.53
_cell_angle_gamma   36.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Au
_chemical_formula_sum   'Ba1 Hf2 Au1'
_cell_volume   116.4
_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
  Ba  Ba1  1  0.56  0.0  0.82  1.0
  Hf  Hf2  1  0.15  0.0  0.77  1.0
  Hf  Hf3  1  0.62  0.0  0.56  1.0
  Au  Au0  1  0.46  0.0  0.79  1.0

data_BaHf2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.45
_cell_length_c   6.73
_cell_angle_alpha   99.53
_cell_angle_beta   90.0
_cell_angle_gamma   108.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Au
_chemical_formula_sum   'Ba1 Hf2 Au1'
_cell_volume   116.4
_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
  Ba  Ba0  1  0.0  0.44  0.18  1.0
  Hf  Hf1  1  0.0  0.38  0.44  1.0
  Hf  Hf2  1  0.0  0.85  0.23  1.0
  Au  Au3  1  0.0  0.54  0.21  1.0

Ba Hf Hf Au