data_Bi2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2MoAu
_chemical_formula_sum   'Bi2 Mo1 Au1'
_cell_volume   95.79
_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  0.82  0.82  0.82  1.0
  Bi  Bi2  1  0.63  0.63  0.63  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.45  0.45  0.45  1.0

data_Bi2MoAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Bi2MoAu
_chemical_formula_sum   'Bi6 Mo3 Au3'
_cell_volume   287.38
_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
  Bi  Bi0  3  0.0  0.0  0.18  1.0
  Bi  Bi1  3  0.0  0.0  0.37  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.55  1.0

Bi Bi Mo Au
Bi Bi Mo Au 0 1 o o o 0 2 + + + 1 3 o o o 
MoAuBi2 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 1-coordinate geometry to one Bi(1) atom. The Mo(1)-Bi(1) bond length is 2.32 Å. Au(1) is bonded in a 1-coordinate geometry to one Bi(2) and three equivalent Bi(1) atoms. The Au(1)-Bi(2) bond length is 2.32 Å. All Au(1)-Bi(1) bond lengths are 3.00 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Mo(1), three equivalent Au(1), and one Bi(2) atom to form distorted corner-sharing BiBiMoAu3 trigonal bipyramids. The Bi(1)-Bi(2) bond length is 2.32 Å. In the second Bi site, Bi(2) is bonded in a 1-coordinate geometry to one Au(1) and one Bi(1) atom.