data_Nb2SnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SnAu
_chemical_formula_sum   'Nb2 Sn1 Au1'
_cell_volume   75.37
_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
  Nb  Nb1  1  0.68  0.68  0.68  1.0
  Nb  Nb2  1  0.03  0.03  0.03  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.35  0.35  0.35  1.0

data_Nb2SnAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   11.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb2SnAu
_chemical_formula_sum   'Nb6 Sn3 Au3'
_cell_volume   226.1
_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
  Nb  Nb0  3  0.0  0.0  0.32  1.0
  Nb  Nb1  3  0.0  0.0  0.97  1.0
  Sn  Sn2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.65  1.0

Nb Nb Sn Au
Nb Nb Sn Au 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o - 2 3 o - o 2 3 - o o 
Nb2AuSn crystallizes in the trigonal R3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted trigonal planar geometry to four equivalent Au(1) atoms. There are three shorter (2.74 Å) and one longer (3.76 Å) Nb(1)-Au(1) bond length. In the second Nb site, Nb(2) is bonded in a single-bond geometry to four equivalent Au(1) and one Sn(1) atom. There are three shorter (2.74 Å) and one longer (3.76 Å) Nb(2)-Au(1) bond length. The Nb(2)-Sn(1) bond length is 0.34 Å. Au(1) is bonded in a 11-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and three equivalent Sn(1) atoms. All Au(1)-Sn(1) bond lengths are 2.75 Å. Sn(1) is bonded in a single-bond geometry to one Nb(2) and three equivalent Au(1) atoms.