data_NdSbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSbAu2
_chemical_formula_sum   'Nd1 Sb1 Au2'
_cell_volume   90.54
_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
  Nd  Nd2  1  0.56  0.56  0.56  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.35  0.35  0.35  1.0
  Au  Au1  1  0.78  0.78  0.78  1.0

data_NdSbAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdSbAu2
_chemical_formula_sum   'Nd3 Sb3 Au6'
_cell_volume   271.63
_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
  Nd  Nd0  3  0.0  0.0  0.44  1.0
  Sb  Sb1  3  0.0  0.0  0.0  1.0
  Au  Au2  3  0.0  0.0  0.22  1.0
  Au  Au3  3  0.0  0.0  0.65  1.0

Nd Sb Au Au
Nd Sb Au Au 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 - - - 1 3 - - o 1 3 o - - 1 3 - o - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 - o o 2 3 o - o 2 3 o o - 
NdAu2Sb is Heusler structured and crystallizes in the trigonal R3m space group. Nd(1) is bonded in a distorted linear geometry to four equivalent Au(1), four equivalent Au(2), and three equivalent Sb(1) atoms. There is one shorter (2.69 Å) and three longer (3.24 Å) Nd(1)-Au(1) bond lengths. There is one shorter (2.69 Å) and three longer (3.24 Å) Nd(1)-Au(2) bond lengths. All Nd(1)-Sb(1) bond lengths are 3.17 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 7-coordinate geometry to four equivalent Nd(1) and three equivalent Sb(1) atoms. All Au(1)-Sb(1) bond lengths are 2.91 Å. In the second Au site, Au(2) is bonded in a 2-coordinate geometry to four equivalent Nd(1) and four equivalent Sb(1) atoms. There is one shorter (2.69 Å) and three longer (3.24 Å) Au(2)-Sb(1) bond lengths. Sb(1) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Au(1), and four equivalent Au(2) atoms.