data_CdTe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTe2As
_chemical_formula_sum   'Cd1 Te2 As1'
_cell_volume   100.43
_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  Cd1  1  0.69  0.69  0.69  1.0
  Te  Te2  1  0.84  0.84  0.84  1.0
  Te  Te3  1  0.53  0.53  0.53  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_CdTe2As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdTe2As
_chemical_formula_sum   'Cd3 Te6 As3'
_cell_volume   301.28
_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  0.31  1.0
  Te  Te1  3  0.0  0.0  0.16  1.0
  Te  Te2  3  0.0  0.0  0.47  1.0
  As  As3  3  0.0  0.0  0.0  1.0

Cd Te Te As
Cd Te Te As 0 2 o o o 0 1 o o o 1 3 + + + 
CdAsTe2 crystallizes in the trigonal R3m space group. Cd(1) is bonded in a distorted linear geometry to three equivalent As(1), one Te(1), and one Te(2) atom. All Cd(1)-As(1) bond lengths are 3.03 Å. The Cd(1)-Te(1) bond length is 1.99 Å. The Cd(1)-Te(2) bond length is 1.99 Å. As(1) is bonded to three equivalent Cd(1) and one Te(1) atom to form corner-sharing AsCd3Te trigonal pyramids. The As(1)-Te(1) bond length is 1.99 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted linear geometry to one Cd(1) and one As(1) atom. In the second Te site, Te(2) is bonded in a single-bond geometry to one Cd(1) atom.