data_Hf4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.28
_cell_length_b   12.28
_cell_length_c   12.28
_cell_angle_alpha   15.04
_cell_angle_beta   15.04
_cell_angle_gamma   15.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Au
_chemical_formula_sum   'Hf4 Au1'
_cell_volume   108.48
_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  0.0  0.0  0.42  1.0
  Hf  Hf2  1  0.0  0.0  1.0  1.0
  Hf  Hf3  1  0.0  0.0  0.41  1.0
  Hf  Hf4  1  0.0  0.0  0.98  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Hf4Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   3.21
_cell_length_c   12.28
_cell_angle_alpha   90.0
_cell_angle_beta   98.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf4Au
_chemical_formula_sum   'Hf8 Au2'
_cell_volume   216.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.02  1.0
  Hf  Hf2  2  0.0  0.0  0.58  1.0
  Hf  Hf3  2  0.0  0.0  0.59  1.0
  Au  Au4  2  0.0  0.0  0.0  1.0
