data_BaBiAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiAu4
_chemical_formula_sum   'Ba1 Bi1 Au4'
_cell_volume   142.4
_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
  Ba  Ba4  1  0.0  0.0  0.0  1.0
  Bi  Bi5  1  0.07  0.07  0.07  1.0
  Au  Au0  1  0.11  0.11  0.18  1.0
  Au  Au1  1  0.11  0.18  0.11  1.0
  Au  Au2  1  0.18  0.11  0.11  1.0
  Au  Au3  1  0.18  0.18  0.18  1.0

data_BaBiAu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   14.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaBiAu4
_chemical_formula_sum   'Ba3 Bi3 Au12'
_cell_volume   427.2
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.93  1.0
  Au  Au2  9  0.02  0.05  0.87  1.0
  Au  Au3  3  0.0  0.0  0.82  1.0

Ba Bi Au Au Au Au
BaAu4Bi crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to three equivalent Au(2) and one Bi(1) atom. All Ba(1)-Au(2) bond lengths are 4.03 Å. The Ba(1)-Bi(1) bond length is 1.04 Å. There are two inequivalent Au sites. In the first Au site, Au(2) is bonded to three equivalent Ba(1) and three equivalent Au(1) atoms to form distorted corner-sharing AuBa3Au3 pentagonal pyramids. All Au(2)-Au(1) bond lengths are 0.74 Å. In the second Au site, Au(1) is bonded in a 2-coordinate geometry to one Au(2), two equivalent Au(1), and one Bi(1) atom. Both Au(1)-Au(1) bond lengths are 0.43 Å. The Au(1)-Bi(1) bond length is 0.90 Å. Bi(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Au(1) atoms.