data_CdTeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTeIr
_chemical_formula_sum   'Cd1 Te1 Ir1'
_cell_volume   69.31
_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  Cd0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.63  0.63  0.63  1.0
  Ir  Ir1  1  0.26  0.26  0.26  1.0

data_CdTeIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdTeIr
_chemical_formula_sum   'Cd3 Te3 Ir3'
_cell_volume   207.94
_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
  Te  Te1  3  0.0  0.0  0.37  1.0
  Ir  Ir2  3  0.0  0.0  0.74  1.0

Cd Te Ir
IrCdTe crystallizes in the trigonal R3m space group. Ir(1) is bonded to four equivalent Cd(1) and three equivalent Te(1) atoms to form distorted IrCd4Te3 hexagonal pyramids that share corners with three equivalent Cd(1)Te3Ir4 hexagonal pyramids, corners with six equivalent Ir(1)Cd4Te3 hexagonal pyramids, edges with three equivalent Cd(1)Te3Ir4 hexagonal pyramids, and edges with six equivalent Ir(1)Cd4Te3 hexagonal pyramids. There are three shorter (2.79 Å) and one longer (2.94 Å) Ir(1)-Cd(1) bond length. All Ir(1)-Te(1) bond lengths are 2.69 Å. Cd(1) is bonded to four equivalent Ir(1) and three equivalent Te(1) atoms to form CdTe3Ir4 hexagonal pyramids that share corners with three equivalent Ir(1)Cd4Te3 hexagonal pyramids, corners with six equivalent Cd(1)Te3Ir4 hexagonal pyramids, edges with three equivalent Ir(1)Cd4Te3 hexagonal pyramids, and edges with six equivalent Cd(1)Te3Ir4 hexagonal pyramids. All Cd(1)-Te(1) bond lengths are 2.69 Å. Te(1) is bonded in a hexagonal planar geometry to three equivalent Ir(1) and three equivalent Cd(1) atoms.