data_HfRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.7
_cell_length_b   9.7
_cell_length_c   9.7
_cell_angle_alpha   17.26
_cell_angle_beta   17.26
_cell_angle_gamma   17.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRuAu2
_chemical_formula_sum   'Hf1 Ru1 Au2'
_cell_volume   70.07
_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  0.33  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.41  1.0
  Au  Au1  1  0.0  0.0  0.24  1.0

data_HfRuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   2.91
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   99.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfRuAu2
_chemical_formula_sum   'Hf2 Ru2 Au4'
_cell_volume   140.15
_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  0.67  1.0
  Ru  Ru1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.59  1.0
  Au  Au3  2  0.0  0.0  0.76  1.0

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