data_NbGa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGa2Au
_chemical_formula_sum   'Nb1 Ga2 Au1'
_cell_volume   70.34
_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  Nb3  1  0.28  0.28  0.28  1.0
  Ga  Ga1  1  0.64  0.64  0.64  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.91  0.91  0.91  1.0

data_NbGa2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbGa2Au
_chemical_formula_sum   'Nb3 Ga6 Au3'
_cell_volume   211.03
_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  0.72  1.0
  Ga  Ga1  3  0.0  0.0  0.0  1.0
  Ga  Ga2  3  0.0  0.0  0.36  1.0
  Au  Au3  3  0.0  0.0  0.09  1.0

Nb Ga Ga Au
Nb Ga Ga Au 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o + + 1 2 + o + 1 2 + + o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 - - - 
NbAuGa2 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 10-coordinate geometry to three equivalent Au(1), three equivalent Ga(1), and four equivalent Ga(2) atoms. All Nb(1)-Au(1) bond lengths are 2.69 Å. All Nb(1)-Ga(1) bond lengths are 2.69 Å. There are three shorter (2.75 Å) and one longer (3.14 Å) Nb(1)-Ga(2) bond length. Au(1) is bonded in a single-bond geometry to three equivalent Nb(1), one Ga(2), and four equivalent Ga(1) atoms. The Au(1)-Ga(2) bond length is 0.97 Å. There are three shorter (2.75 Å) and one longer (3.14 Å) Au(1)-Ga(1) bond length. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), four equivalent Au(1), and three equivalent Ga(2) atoms. All Ga(1)-Ga(2) bond lengths are 2.69 Å. In the second Ga site, Ga(2) is bonded in a single-bond geometry to four equivalent Nb(1), one Au(1), and three equivalent Ga(1) atoms.