data_CuTeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeCl2
_chemical_formula_sum   'Cu1 Te1 Cl2'
_cell_volume   87.79
_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
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.53  0.53  0.53  1.0
  Cl  Cl0  1  0.29  0.29  0.29  1.0
  Cl  Cl1  1  0.76  0.76  0.76  1.0

data_CuTeCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuTeCl2
_chemical_formula_sum   'Cu3 Te3 Cl6'
_cell_volume   263.38
_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
  Cu  Cu0  3  0.0  0.0  0.0  1.0
  Te  Te1  3  0.0  0.0  0.47  1.0
  Cl  Cl2  3  0.0  0.0  0.24  1.0
  Cl  Cl3  3  0.0  0.0  0.71  1.0

Cu Te Cl Cl
Cu Te Cl Cl 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
CuTeCl2 is Heusler structured and crystallizes in the trigonal R3m space group. Cu(1) is bonded in a 4-coordinate geometry to one Cl(2) and three equivalent Cl(1) atoms. The Cu(1)-Cl(2) bond length is 2.89 Å. All Cu(1)-Cl(1) bond lengths are 2.93 Å. Te(1) is bonded in a distorted linear geometry to one Cl(2) and four equivalent Cl(1) atoms. The Te(1)-Cl(2) bond length is 2.89 Å. There is one shorter (2.89 Å) and three longer (3.12 Å) Te(1)-Cl(1) bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 7-coordinate geometry to three equivalent Cu(1) and four equivalent Te(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to one Cu(1) and one Te(1) atom.