data_NbCdBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCdBi
_chemical_formula_sum   'Nb1 Cd1 Bi1'
_cell_volume   82.19
_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  Nb2  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.18  0.18  0.18  1.0
  Bi  Bi0  1  0.45  0.45  0.45  1.0

data_NbCdBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbCdBi
_chemical_formula_sum   'Nb3 Cd3 Bi3'
_cell_volume   246.57
_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  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.82  1.0
  Bi  Bi2  3  0.0  0.0  0.55  1.0

Nb Cd Bi
Nb Cd Bi 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o o 1 2 o o - 1 2 o - o 1 2 - o o 
NbCdBi is half-Heusler structured and crystallizes in the trigonal R3m space group. Nb(1) is bonded in a distorted single-bond geometry to four equivalent Cd(1) and three equivalent Bi(1) atoms. There is one shorter (2.11 Å) and three longer (3.39 Å) Nb(1)-Cd(1) bond lengths. All Nb(1)-Bi(1) bond lengths are 3.15 Å. Cd(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent Bi(1) atoms. There are three shorter (2.90 Å) and one longer (3.28 Å) Cd(1)-Bi(1) bond length. Bi(1) is bonded in a 7-coordinate geometry to three equivalent Nb(1) and four equivalent Cd(1) atoms.