data_CrCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuTe2
_chemical_formula_sum   'Cr1 Cu1 Te2'
_cell_volume   82.16
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.45  0.45  0.45  1.0
  Te  Te2  1  0.73  0.73  0.73  1.0
  Te  Te3  1  0.18  0.18  0.18  1.0

data_CrCuTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrCuTe2
_chemical_formula_sum   'Cr3 Cu3 Te6'
_cell_volume   246.49
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  3  0.0  0.0  0.55  1.0
  Te  Te2  3  0.0  0.0  0.27  1.0
  Te  Te3  3  0.0  0.0  0.82  1.0

Cr Cu Te Te
Cr Cu Te Te 0 3 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 0 2 - - - 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
CrCuTe2 is Heusler structured and crystallizes in the trigonal R3m space group. Cr(1) is bonded in a distorted single-bond geometry to three equivalent Cu(1), one Te(2), and four equivalent Te(1) atoms. All Cr(1)-Cu(1) bond lengths are 3.15 Å. The Cr(1)-Te(2) bond length is 2.10 Å. There are three shorter (2.90 Å) and one longer (3.28 Å) Cr(1)-Te(1) bond length. Cu(1) is bonded in a 11-coordinate geometry to three equivalent Cr(1), four equivalent Te(1), and four equivalent Te(2) atoms. There are three shorter (2.90 Å) and one longer (3.28 Å) Cu(1)-Te(1) bond length. There are three shorter (2.90 Å) and one longer (3.28 Å) Cu(1)-Te(2) bond length. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to four equivalent Cr(1) and four equivalent Cu(1) atoms. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to one Cr(1) and four equivalent Cu(1) atoms.