data_HfGe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   138.37
_cell_angle_beta   138.37
_cell_angle_gamma   60.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe2Au
_chemical_formula_sum   'Hf1 Ge2 Au1'
_cell_volume   72.26
_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  Hf3  1  0.0  0.0  0.75  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.95  0.0  0.37  1.0
  Au  Au0  1  0.0  0.95  0.37  1.0

data_HfGe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   5.49
_cell_angle_alpha   110.82
_cell_angle_beta   110.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe2Au
_chemical_formula_sum   'Hf1 Ge2 Au1'
_cell_volume   72.26
_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  0.25  0.0  0.25  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.63  0.0  0.58  1.0
  Au  Au3  1  0.58  0.95  0.58  1.0

Hf Ge Ge Au