data_VCd4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCd4Ir
_chemical_formula_sum   'V1 Cd4 Ir1'
_cell_volume   114.63
_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  V5  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.82  0.82  0.89  1.0
  Cd  Cd1  1  0.82  0.89  0.82  1.0
  Cd  Cd2  1  0.89  0.82  0.82  1.0
  Cd  Cd3  1  0.89  0.89  0.89  1.0
  Ir  Ir4  1  0.78  0.78  0.78  1.0

data_VCd4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   13.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   VCd4Ir
_chemical_formula_sum   'V3 Cd12 Ir3'
_cell_volume   343.89
_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  9  0.03  0.05  0.16  1.0
  Cd  Cd2  3  0.0  0.0  0.11  1.0
  Ir  Ir3  3  0.0  0.0  0.22  1.0

V Cd Cd Cd Cd Ir
VIrCd4 crystallizes in the trigonal R3m space group. V(1) is bonded to three equivalent Ir(1) and one Cd(2) atom to form distorted corner-sharing VCdIr3 tetrahedra. All V(1)-Ir(1) bond lengths are 3.51 Å. The V(1)-Cd(2) bond length is 1.43 Å. Ir(1) is bonded in a 3-coordinate geometry to three equivalent V(1) and three equivalent Cd(1) atoms. All Ir(1)-Cd(1) bond lengths are 0.83 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 2-coordinate geometry to one Ir(1), one Cd(2), and two equivalent Cd(1) atoms. The Cd(1)-Cd(2) bond length is 0.71 Å. Both Cd(1)-Cd(1) bond lengths are 0.41 Å. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to one V(1) and three equivalent Cd(1) atoms.