data_Ba3Au2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.81
_cell_length_b   11.81
_cell_length_c   11.81
_cell_angle_alpha   23.2
_cell_angle_beta   23.2
_cell_angle_gamma   23.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Au2
_chemical_formula_sum   'Ba3 Au2'
_cell_volume   224.53
_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  Ba2  1  0.0  0.0  0.0  1.0
  Ba  Ba3  1  0.0  0.0  0.77  1.0
  Ba  Ba4  1  0.0  0.0  0.71  1.0
  Au  Au0  1  0.0  0.0  0.5  1.0
  Au  Au1  1  0.0  0.0  0.97  1.0

data_Ba3Au2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.23
_cell_length_b   4.75
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   103.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3Au2
_chemical_formula_sum   'Ba6 Au4'
_cell_volume   449.06
_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
  Ba  Ba1  2  0.0  0.0  0.23  1.0
  Ba  Ba2  2  0.0  0.0  0.29  1.0
  Au  Au3  2  0.0  0.0  0.03  1.0
  Au  Au4  2  0.0  0.0  0.5  1.0

Ba Ba Ba Au Au