data_BaAsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsAu
_chemical_formula_sum   'Ba2 As2 Au2'
_cell_volume   170.8
_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  Ba0  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.61  1.0
  As  As2  1  0.31  0.34  0.91  1.0
  As  As3  1  0.0  0.67  0.3  1.0
  Au  Au4  1  0.31  0.34  0.3  1.0
  Au  Au5  1  0.0  0.67  0.91  1.0

data_BaAsAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsAu
_chemical_formula_sum   'Ba2 As2 Au2'
_cell_volume   170.8
_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  Ba0  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.61  1.0
  As  As2  1  -0.0  0.67  0.3  1.0
  As  As3  1  0.31  0.34  0.91  1.0
  Au  Au4  1  -0.0  0.67  0.91  1.0
  Au  Au5  1  0.31  0.34  0.3  1.0

Ba Ba As As Au Au
BaAuAs crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a water-like geometry to one Au(1), one Au(2), one As(1), and one As(2) atom. The Ba(1)-Au(1) bond length is 3.18 Å. The Ba(1)-Au(2) bond length is 1.72 Å. The Ba(1)-As(1) bond length is 1.70 Å. The Ba(1)-As(2) bond length is 3.19 Å. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one Au(1), one Au(2), one As(1), and one As(2) atom. The Ba(2)-Au(1) bond length is 3.18 Å. The Ba(2)-Au(2) bond length is 3.19 Å. The Ba(2)-As(1) bond length is 3.18 Å. The Ba(2)-As(2) bond length is 3.19 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), and three equivalent As(2) atoms. There are a spread of Au(1)-As(2) bond distances ranging from 2.60-2.75 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Ba(1) and one Ba(2) atom. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Ba(2) atom. In the second As site, As(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), and three equivalent Au(1) atoms.