data_Ba2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Au
_chemical_formula_sum   'Ba8 Au4'
_cell_volume   550.71
_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  0.35  0.45  0.85  1.0
  Ba  Ba5  1  0.85  0.75  0.35  1.0
  Ba  Ba6  1  0.45  0.85  0.35  1.0
  Ba  Ba7  1  0.75  0.35  0.85  1.0
  Ba  Ba8  1  0.85  0.35  0.45  1.0
  Ba  Ba9  1  0.35  0.85  0.75  1.0
  Ba  Ba10  1  0.75  0.75  0.75  1.0
  Ba  Ba11  1  0.45  0.45  0.45  1.0
  Au  Au0  1  0.1  0.0  0.1  1.0
  Au  Au1  1  0.0  0.1  0.1  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.1  0.1  0.0  1.0

data_Ba2Au
_symmetry_space_group_name_H-M   R3
_cell_length_a   11.59
_cell_length_b   11.59
_cell_length_c   14.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ba2Au
_chemical_formula_sum   'Ba24 Au12'
_cell_volume   1652.14
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.03  0.57  0.32  1.0
  Ba  Ba1  9  0.13  0.37  0.21  1.0
  Ba  Ba2  3  0.0  0.0  0.45  1.0
  Ba  Ba3  3  0.0  0.0  0.75  1.0
  Au  Au4  9  0.03  0.97  0.07  1.0
  Au  Au5  3  0.0  0.0  0.0  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Au Au Au Au
Ba2Au crystallizes in the trigonal R3 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ba(2), and one Au(1) atom. The Ba(1)-Ba(4) bond length is 3.37 Å. Both Ba(1)-Ba(2) bond lengths are 3.37 Å. The Ba(1)-Au(1) bond length is 3.75 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Ba(3); two equivalent Ba(1); one Au(2); and two Au(1,1) atoms. The Ba(2)-Ba(3) bond length is 3.37 Å. Both Ba(2)-Ba(1) bond lengths are 3.37 Å. The Ba(2)-Au(2) bond length is 3.75 Å. There is one shorter (3.57 Å) and one longer (3.75 Å) Ba(2)-Au(1,1) bond length. In the third Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Ba(3); two equivalent Ba(1); one Au(2); and two Au(1,1) atoms. The Ba(2)-Ba(3) bond length is 3.37 Å. The Ba(2)-Au(2) bond length is 3.75 Å. There is one shorter (3.57 Å) and one longer (3.75 Å) Ba(2)-Au(1,1) bond length. In the fourth Ba site, Ba(3) is bonded in a distorted single-bond geometry to three Ba(2,2) and one Au(2) atom. The Ba(3)-Au(2) bond length is 3.57 Å. In the fifth Ba site, Ba(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba(1) atoms. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a 6-coordinate geometry to one Ba(1); two Ba(2,2); one Au(2); and two equivalent Au(1) atoms. The Au(1)-Ba(1) bond length is 3.75 Å. The Au(1)-Au(2) bond length is 1.14 Å. Both Au(1)-Au(1) bond lengths are 1.14 Å. In the second Au site, Au(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Au(2), and two equivalent Au(1) atoms. The Au(1)-Au(2) bond length is 1.14 Å. Both Au(1)-Au(1) bond lengths are 1.14 Å. In the third Au site, Au(2) is bonded in a 4-coordinate geometry to one Ba(3), three equivalent Ba(2), and three equivalent Au(1) atoms.