data_Ba3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.05
_cell_length_b   13.17
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Au
_chemical_formula_sum   'Ba18 Au6'
_cell_volume   1171.59
_cell_formula_units_Z   6
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  Ba6  1  0.39  0.05  0.32  1.0
  Ba  Ba7  1  0.39  0.12  0.32  1.0
  Ba  Ba8  1  0.79  0.59  0.16  1.0
  Ba  Ba9  1  0.78  0.0  0.89  1.0
  Ba  Ba10  1  0.18  0.64  0.73  1.0
  Ba  Ba11  1  0.18  0.54  0.73  1.0
  Ba  Ba12  1  0.0  0.0  0.22  1.0
  Ba  Ba13  1  0.0  0.49  0.75  1.0
  Ba  Ba14  1  0.0  0.69  0.75  1.0
  Ba  Ba15  1  0.65  0.05  0.32  1.0
  Ba  Ba16  1  0.65  0.12  0.32  1.0
  Ba  Ba17  1  0.25  0.59  0.16  1.0
  Ba  Ba18  1  0.27  0.0  0.89  1.0
  Ba  Ba19  1  0.87  0.64  0.73  1.0
  Ba  Ba20  1  0.87  0.54  0.73  1.0
  Ba  Ba21  1  0.52  0.59  0.83  1.0
  Ba  Ba22  1  0.52  0.9  0.3  1.0
  Ba  Ba23  1  0.52  0.27  0.3  1.0
  Au  Au0  1  0.0  0.59  0.73  1.0
  Au  Au1  1  0.0  0.1  0.58  1.0
  Au  Au2  1  0.0  0.07  0.58  1.0
  Au  Au3  1  0.52  0.0  0.32  1.0
  Au  Au4  1  0.52  0.69  0.48  1.0
  Au  Au5  1  0.52  0.48  0.48  1.0

data_Ba3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.05
_cell_length_b   11.05
_cell_length_c   13.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Au
_chemical_formula_sum   'Ba18 Au6'
_cell_volume   1171.59
_cell_formula_units_Z   6
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  Ba0  1  0.16  0.25  0.59  1.0
  Ba  Ba1  1  0.16  0.79  0.59  1.0
  Ba  Ba2  1  0.22  0.0  0.0  1.0
  Ba  Ba3  1  0.3  0.52  0.27  1.0
  Ba  Ba4  1  0.3  0.52  0.9  1.0
  Ba  Ba5  1  0.32  0.39  0.05  1.0
  Ba  Ba6  1  0.32  0.39  0.12  1.0
  Ba  Ba7  1  0.32  0.65  0.05  1.0
  Ba  Ba8  1  0.32  0.65  0.12  1.0
  Ba  Ba9  1  0.73  0.18  0.54  1.0
  Ba  Ba10  1  0.73  0.18  0.64  1.0
  Ba  Ba11  1  0.73  0.87  0.54  1.0
  Ba  Ba12  1  0.73  0.87  0.64  1.0
  Ba  Ba13  1  0.75  0.0  0.49  1.0
  Ba  Ba14  1  0.75  0.0  0.69  1.0
  Ba  Ba15  1  0.83  0.52  0.59  1.0
  Ba  Ba16  1  0.89  0.27  0.0  1.0
  Ba  Ba17  1  0.89  0.78  0.0  1.0
  Au  Au18  1  0.32  0.52  0.0  1.0
  Au  Au19  1  0.48  0.52  0.48  1.0
  Au  Au20  1  0.48  0.52  0.69  1.0
  Au  Au21  1  0.58  0.0  0.07  1.0
  Au  Au22  1  0.58  0.0  0.1  1.0
  Au  Au23  1  0.73  0.0  0.59  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Au Au Au Au Au Au