data_Ba2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.51
_cell_length_b   9.51
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   150.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Au
_chemical_formula_sum   'Ba4 Au2'
_cell_volume   300.06
_cell_formula_units_Z   2
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  0.4  0.84  0.09  1.0
  Ba  Ba3  1  0.4  0.39  0.09  1.0
  Ba  Ba4  1  0.4  0.61  0.7  1.0
  Ba  Ba5  1  0.4  0.16  0.7  1.0
  Au  Au0  1  0.4  0.36  0.09  1.0
  Au  Au1  1  0.4  0.64  0.7  1.0

data_Ba2Au
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.8
_cell_length_b   6.79
_cell_length_c   9.51
_cell_angle_alpha   90.0
_cell_angle_beta   104.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2Au
_chemical_formula_sum   'Ba4 Au2'
_cell_volume   300.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
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  0.16  0.2  0.66  1.0
  Ba  Ba1  2  0.39  0.8  0.89  1.0
  Au  Au2  2  0.36  0.8  0.86  1.0

Ba Ba Ba Ba Au Au