data_BaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAu
_chemical_formula_sum   'Ba4 Au4'
_cell_volume   261.42
_cell_formula_units_Z   4
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  Ba4  1  0.0  0.0  0.28  1.0
  Ba  Ba5  1  0.0  0.0  0.83  1.0
  Ba  Ba6  1  0.88  0.66  0.83  1.0
  Ba  Ba7  1  0.0  0.32  0.28  1.0
  Au  Au0  1  0.88  0.66  0.87  1.0
  Au  Au1  1  0.0  0.32  0.43  1.0
  Au  Au2  1  0.0  0.32  0.23  1.0
  Au  Au3  1  0.88  0.66  0.68  1.0

data_BaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAu
_chemical_formula_sum   'Ba4 Au4'
_cell_volume   261.42
_cell_formula_units_Z   4
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  0.0  0.0  0.28  1.0
  Ba  Ba1  1  0.0  0.0  0.83  1.0
  Ba  Ba2  1  0.0  0.32  0.28  1.0
  Ba  Ba3  1  0.88  0.66  0.83  1.0
  Au  Au4  1  0.0  0.32  0.23  1.0
  Au  Au5  1  0.0  0.32  0.43  1.0
  Au  Au6  1  0.88  0.66  0.68  1.0
  Au  Au7  1  0.88  0.66  0.87  1.0

Ba Ba Ba Ba Au Au Au Au