data_BiAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   113.43
_cell_angle_beta   113.43
_cell_angle_gamma   113.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAu3
_chemical_formula_sum   'Bi1 Au3'
_cell_volume   90.8
_cell_formula_units_Z   1
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
  Bi  Bi3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.53  0.37  1.0
  Au  Au1  1  0.19  0.74  0.37  1.0
  Au  Au2  1  0.81  0.74  0.37  1.0

data_BiAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   113.43
_cell_angle_beta   105.14
_cell_angle_gamma   105.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAu3
_chemical_formula_sum   'Bi1 Au3'
_cell_volume   90.8
_cell_formula_units_Z   1
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
  Bi  Bi0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.37  0.18  0.63  1.0
  Au  Au2  1  0.37  0.37  0.84  1.0
  Au  Au3  1  0.37  0.56  0.63  1.0

Bi Au Au Au
Au3Bi crystallizes in the triclinic P1 space group. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a 3-coordinate geometry to one Au(2), one Au(3), and two equivalent Bi(1) atoms. The Au(1)-Au(2) bond length is 1.15 Å. The Au(1)-Au(3) bond length is 1.74 Å. There is one shorter (2.67 Å) and one longer (3.25 Å) Au(1)-Bi(1) bond length. In the second Au site, Au(2) is bonded in a 1-coordinate geometry to one Au(1), two equivalent Au(3), and three equivalent Bi(1) atoms. There is one shorter (1.98 Å) and one longer (3.26 Å) Au(2)-Au(3) bond length. There are a spread of Au(2)-Bi(1) bond distances ranging from 2.88-3.38 Å. In the third Au site, Au(3) is bonded in a 6-coordinate geometry to one Au(1), two equivalent Au(2), and three equivalent Bi(1) atoms. There are a spread of Au(3)-Bi(1) bond distances ranging from 2.55-3.34 Å. Bi(1) is bonded in a 8-coordinate geometry to two equivalent Au(1), three equivalent Au(2), and three equivalent Au(3) atoms.