data_CdFeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFeTe2
_chemical_formula_sum   'Cd1 Fe1 Te2'
_cell_volume   96.55
_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  0.46  0.46  0.46  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.82  0.82  0.82  1.0
  Te  Te3  1  0.64  0.64  0.64  1.0

data_CdFeTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdFeTe2
_chemical_formula_sum   'Cd3 Fe3 Te6'
_cell_volume   289.65
_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  0.54  1.0
  Fe  Fe1  3  0.0  0.0  1.0  1.0
  Te  Te2  3  0.0  0.0  0.18  1.0
  Te  Te3  3  0.0  0.0  0.36  1.0

Cd Fe Te Te
Cd Fe Te Te 0 3 o o o 1 2 - - - 2 3 o o o 
FeCdTe2 crystallizes in the trigonal R3m space group. Fe(1) is bonded in a 1-coordinate geometry to one Te(1) and three equivalent Te(2) atoms. The Fe(1)-Te(1) bond length is 2.26 Å. All Fe(1)-Te(2) bond lengths are 2.99 Å. Cd(1) is bonded in a 1-coordinate geometry to one Te(2) and three equivalent Te(1) atoms. The Cd(1)-Te(2) bond length is 2.26 Å. All Cd(1)-Te(1) bond lengths are 2.99 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Fe(1), three equivalent Cd(1), and one Te(2) atom to form distorted TeCd3FeTe trigonal bipyramids that share corners with six equivalent Te(1)Cd3FeTe trigonal bipyramids and edges with three equivalent Te(2)CdFe3Te trigonal bipyramids. The Te(1)-Te(2) bond length is 2.26 Å. In the second Te site, Te(2) is bonded to three equivalent Fe(1), one Cd(1), and one Te(1) atom to form distorted TeCdFe3Te trigonal bipyramids that share corners with six equivalent Te(2)CdFe3Te trigonal bipyramids and edges with three equivalent Te(1)Cd3FeTe trigonal bipyramids.