data_CdTeMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTeMo3
_chemical_formula_sum   'Cd1 Te1 Mo3'
_cell_volume   122.62
_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
  Te  Te3  1  0.48  0.48  0.48  1.0
  Mo  Mo0  1  0.0  0.48  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.48  1.0
  Mo  Mo2  1  0.48  0.0  0.0  1.0

data_CdTeMo3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdTeMo3
_chemical_formula_sum   'Cd3 Te3 Mo9'
_cell_volume   367.86
_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  0.48  1.0
  Mo  Mo2  9  0.17  0.34  0.83  1.0

Cd Te Mo Mo Mo
Mo3CdTe is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mo(1) is bonded in a linear geometry to two equivalent Cd(1) and four equivalent Te(1) atoms. There is one shorter (2.40 Å) and one longer (2.56 Å) Mo(1)-Cd(1) bond length. There are a spread of Mo(1)-Te(1) bond distances ranging from 3.40-3.63 Å. Cd(1) is bonded to six equivalent Mo(1) atoms to form CdMo6 octahedra that share corners with six equivalent Cd(1)Mo6 octahedra and faces with eight equivalent Te(1)Mo12 cuboctahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to twelve equivalent Mo(1) atoms to form TeMo12 cuboctahedra that share corners with twelve equivalent Te(1)Mo12 cuboctahedra, faces with six equivalent Te(1)Mo12 cuboctahedra, and faces with eight equivalent Cd(1)Mo6 octahedra.