data_MnNb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNb2Au
_chemical_formula_sum   'Mn1 Nb2 Au1'
_cell_volume   66.43
_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
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.61  0.61  0.61  1.0
  Nb  Nb3  1  0.82  0.82  0.82  1.0
  Au  Au0  1  0.21  0.21  0.21  1.0

data_MnNb2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnNb2Au
_chemical_formula_sum   'Mn3 Nb6 Au3'
_cell_volume   199.3
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.18  1.0
  Nb  Nb2  3  0.0  0.0  0.39  1.0
  Au  Au3  3  0.0  0.0  0.79  1.0

Mn Nb Nb Au
Mn Nb Nb Au 0 2 - - - 0 3 o o o 0 3 o o - 0 3 - o o 0 3 o - o 0 1 o - - 0 1 - o - 0 1 - - o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 + + o 2 3 + o + 2 3 o + + 
Nb2MnAu crystallizes in the trigonal R3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one Nb(2), three equivalent Mn(1), and three equivalent Au(1) atoms. The Nb(1)-Nb(2) bond length is 2.39 Å. All Nb(1)-Mn(1) bond lengths are 2.71 Å. All Nb(1)-Au(1) bond lengths are 2.71 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Nb(1), one Mn(1), and three equivalent Au(1) atoms. The Nb(2)-Mn(1) bond length is 1.98 Å. All Nb(2)-Au(1) bond lengths are 2.71 Å. Mn(1) is bonded in a distorted linear geometry to one Nb(2), three equivalent Nb(1), and four equivalent Au(1) atoms. There is one shorter (2.39 Å) and three longer (2.94 Å) Mn(1)-Au(1) bond lengths. Au(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), three equivalent Nb(2), and four equivalent Mn(1) atoms.