data_Bi3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   10.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Au
_chemical_formula_sum   'Bi3 Au1'
_cell_volume   113.75
_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  Bi1  1  0.0  0.0  0.27  1.0
  Bi  Bi2  1  0.76  0.02  0.25  1.0
  Bi  Bi3  1  0.76  0.02  0.29  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Bi3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   10.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Au
_chemical_formula_sum   'Bi3 Au1'
_cell_volume   113.75
_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  0.27  1.0
  Bi  Bi1  1  0.76  0.02  0.25  1.0
  Bi  Bi2  1  0.76  0.02  0.29  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

Bi Bi Bi Au
Bi Bi Bi Au 0 1 - o o 0 2 - o o 0 3 o o o 1 2 o o o 1 3 + o o 2 3 + o o 3 3 + + o 3 3 o + o 3 3 + o o 
AuBi3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one AuBi3 cluster. Au(1) is bonded in a 2-coordinate geometry to one Bi(1) and one Bi(2) atom. The Au(1)-Bi(1) bond length is 2.88 Å. The Au(1)-Bi(2) bond length is 2.79 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to one Au(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 0.90 Å. In the second Bi site, Bi(2) is bonded in a distorted single-bond geometry to one Au(1), one Bi(1), and one Bi(3) atom. The Bi(2)-Bi(3) bond length is 0.46 Å. In the third Bi site, Bi(3) is bonded in a single-bond geometry to one Bi(2) atom.