data_TiCdTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdTe2
_chemical_formula_sum   'Ti1 Cd1 Te2'
_cell_volume   99.23
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.84  0.84  0.84  1.0
  Te  Te1  1  0.51  0.51  0.51  1.0
  Te  Te2  1  0.67  0.67  0.67  1.0

data_TiCdTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCdTe2
_chemical_formula_sum   'Ti3 Cd3 Te6'
_cell_volume   297.7
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.16  1.0
  Te  Te2  3  0.0  0.0  0.33  1.0
  Te  Te3  3  0.0  0.0  0.49  1.0

Ti Cd Te Te
Ti Cd Te Te 0 1 - - - 1 3 o o o 2 3 o o o 
TiCdTe2 crystallizes in the trigonal R3m space group. Ti(1) is bonded to one Cd(1) and three equivalent Te(2) atoms to form TiCdTe3 trigonal pyramids that share  a cornercorner with one Te(2)Ti3CdTe trigonal bipyramid, corners with three equivalent Cd(1)TiTe4 trigonal bipyramids, corners with six equivalent Ti(1)CdTe3 trigonal pyramids, and edges with three equivalent Te(1)Cd3Te trigonal pyramids. The Ti(1)-Cd(1) bond length is 2.07 Å. All Ti(1)-Te(2) bond lengths are 3.00 Å. Cd(1) is bonded to one Ti(1), one Te(2), and three equivalent Te(1) atoms to form distorted CdTiTe4 trigonal bipyramids that share corners with six equivalent Cd(1)TiTe4 trigonal bipyramids,  a cornercorner with one Te(1)Cd3Te trigonal pyramid, corners with three equivalent Ti(1)CdTe3 trigonal pyramids, and edges with three equivalent Te(2)Ti3CdTe trigonal bipyramids. The Cd(1)-Te(2) bond length is 2.07 Å. All Cd(1)-Te(1) bond lengths are 3.00 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Cd(1) and one Te(2) atom to form TeCd3Te trigonal pyramids that share  a cornercorner with one Cd(1)TiTe4 trigonal bipyramid, corners with three equivalent Te(2)Ti3CdTe trigonal bipyramids, corners with six equivalent Te(1)Cd3Te trigonal pyramids, and edges with three equivalent Ti(1)CdTe3 trigonal pyramids. The Te(1)-Te(2) bond length is 2.07 Å. In the second Te site, Te(2) is bonded to three equivalent Ti(1), one Cd(1), and one Te(1) atom to form distorted TeTi3CdTe trigonal bipyramids that share corners with six equivalent Te(2)Ti3CdTe trigonal bipyramids,  a cornercorner with one Ti(1)CdTe3 trigonal pyramid, corners with three equivalent Te(1)Cd3Te trigonal pyramids, and edges with three equivalent Cd(1)TiTe4 trigonal bipyramids.