data_CdBiIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBiIr3
_chemical_formula_sum   'Cd1 Bi1 Ir3'
_cell_volume   123.64
_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
  Cd  Cd4  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.49  0.49  0.49  1.0
  Ir  Ir0  1  0.49  0.0  0.49  1.0
  Ir  Ir1  1  0.49  0.49  0.0  1.0
  Ir  Ir2  1  0.0  0.49  0.49  1.0

data_CdBiIr3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdBiIr3
_chemical_formula_sum   'Cd3 Bi3 Ir9'
_cell_volume   370.93
_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
  Cd  Cd0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.49  1.0
  Ir  Ir2  9  0.01  0.5  0.99  1.0

Cd Bi Ir Ir Ir
Cd Bi Ir Ir Ir 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 
Ir3CdBi is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ir(1) is bonded in a distorted linear geometry to four equivalent Cd(1) and two equivalent Bi(1) atoms. There are a spread of Ir(1)-Cd(1) bond distances ranging from 3.46-3.59 Å. There is one shorter (2.45 Å) and one longer (2.54 Å) Ir(1)-Bi(1) bond length. Cd(1) is bonded to twelve equivalent Ir(1) atoms to form distorted CdIr12 cuboctahedra that share corners with twelve equivalent Cd(1)Ir12 cuboctahedra, faces with six equivalent Cd(1)Ir12 cuboctahedra, and faces with eight equivalent Bi(1)Ir6 octahedra. Bi(1) is bonded to six equivalent Ir(1) atoms to form BiIr6 octahedra that share corners with six equivalent Bi(1)Ir6 octahedra and faces with eight equivalent Cd(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted.