data_BaRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRu2Au
_chemical_formula_sum   'Ba1 Ru2 Au1'
_cell_volume   84.1
_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  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.16  0.25  1.0
  Ru  Ru3  1  0.16  0.0  0.25  1.0
  Au  Au0  1  0.16  0.16  0.0  1.0

data_BaRu2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaRu2Au
_chemical_formula_sum   'Ba2 Ru4 Au2'
_cell_volume   168.2
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  4  0.08  0.08  0.25  1.0
  Au  Au2  2  0.16  0.0  0.0  1.0

Ba Ru Ru Au
Ba Ru Ru Au 0 3 o o o 1 2 o o o 