data_BaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   139.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAu
_chemical_formula_sum   'Ba2 Au2'
_cell_volume   139.7
_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  0.26  0.34  0.78  1.0
  Ba  Ba3  1  0.26  0.66  0.26  1.0
  Au  Au0  1  0.26  0.84  0.78  1.0
  Au  Au1  1  0.26  0.16  0.26  1.0

data_BaAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.52
_cell_length_b   5.05
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   110.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaAu
_chemical_formula_sum   'Ba2 Au2'
_cell_volume   139.7
_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  0.34  0.74  0.84  1.0
  Au  Au1  2  0.16  0.26  0.66  1.0

Ba Ba Au Au