data_ZnTe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnTe2Cl
_chemical_formula_sum   'Zn1 Te2 Cl1'
_cell_volume   99.01
_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
  Zn  Zn3  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
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ZnTe2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnTe2Cl
_chemical_formula_sum   'Zn3 Te6 Cl3'
_cell_volume   297.02
_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
  Zn  Zn0  3  0.0  0.0  0.16  1.0
  Te  Te1  3  0.0  0.0  0.33  1.0
  Te  Te2  3  0.0  0.0  0.49  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Zn Te Te Cl
Zn Te Te Cl 0 2 o o o 0 3 + + + 1 2 o o o 
ZnTe2Cl crystallizes in the trigonal R3m space group. Zn(1) is bonded in a distorted linear geometry to one Te(2), three equivalent Te(1), and one Cl(1) atom. The Zn(1)-Te(2) bond length is 2.09 Å. All Zn(1)-Te(1) bond lengths are 3.00 Å. The Zn(1)-Cl(1) bond length is 2.09 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Zn(1) and one Te(2) atom to form TeZn3Te trigonal pyramids that share corners with three equivalent Te(2)ZnTeCl3 trigonal bipyramids and corners with six equivalent Te(1)Zn3Te trigonal pyramids. The Te(1)-Te(2) bond length is 2.09 Å. In the second Te site, Te(2) is bonded to one Zn(1), one Te(1), and three equivalent Cl(1) atoms to form distorted TeZnTeCl3 trigonal bipyramids that share corners with six equivalent Te(2)ZnTeCl3 trigonal bipyramids and corners with three equivalent Te(1)Zn3Te trigonal pyramids. All Te(2)-Cl(1) bond lengths are 3.00 Å. Cl(1) is bonded in a distorted single-bond geometry to one Zn(1) and three equivalent Te(2) atoms.