data_VCdBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCdBi
_chemical_formula_sum   'V1 Cd1 Bi1'
_cell_volume   80.45
_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
  V  V2  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.71  0.71  0.71  1.0
  Bi  Bi0  1  0.43  0.43  0.43  1.0

data_VCdBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   VCdBi
_chemical_formula_sum   'V3 Cd3 Bi3'
_cell_volume   241.35
_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
  V  V0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.29  1.0
  Bi  Bi2  3  0.0  0.0  0.57  1.0

V Cd Bi
V Cd Bi 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o + 1 2 o + o 1 2 + o o 1 2 o o o 
VCdBi is half-Heusler structured and crystallizes in the trigonal R3m space group. V(1) is bonded in a 7-coordinate geometry to four equivalent Cd(1) and three equivalent Bi(1) atoms. There are three shorter (2.85 Å) and one longer (3.40 Å) V(1)-Cd(1) bond length. All V(1)-Bi(1) bond lengths are 3.01 Å. Cd(1) is bonded to four equivalent V(1) and four equivalent Bi(1) atoms to form distorted CdV4Bi4 hexagonal bipyramids that share corners with six equivalent Bi(1)V3Cd4 hexagonal pyramids, edges with twelve equivalent Cd(1)V4Bi4 hexagonal bipyramids, and edges with three equivalent Bi(1)V3Cd4 hexagonal pyramids. There are three shorter (2.85 Å) and one longer (3.40 Å) Cd(1)-Bi(1) bond length. Bi(1) is bonded to three equivalent V(1) and four equivalent Cd(1) atoms to form distorted BiV3Cd4 hexagonal pyramids that share corners with six equivalent Cd(1)V4Bi4 hexagonal bipyramids, corners with six equivalent Bi(1)V3Cd4 hexagonal pyramids, edges with three equivalent Cd(1)V4Bi4 hexagonal bipyramids, and edges with six equivalent Bi(1)V3Cd4 hexagonal pyramids.