data_ZnNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNiTe2
_chemical_formula_sum   'Zn1 Ni1 Te2'
_cell_volume   83.31
_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  0.0  0.0  0.77  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.66  0.66  0.63  1.0
  Te  Te2  1  0.66  0.66  0.9  1.0

data_ZnNiTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnNiTe2
_chemical_formula_sum   'Zn2 Ni2 Te4'
_cell_volume   166.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Zn0  2  0.0  0.0  0.77  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Te  Te2  2  0.16  0.5  0.63  1.0
  Te  Te3  2  0.16  0.5  0.9  1.0

Zn Ni Te Te
Zn Ni Te Te 0 2 - - o 0 3 - - o 0 1 o o + 1 3 - - - 2 3 o o o 
NiZnTe2 is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NiZnTe2 clusters. Ni(1) is bonded in a 2-coordinate geometry to one Zn(1) and one Te(2) atom. The Ni(1)-Zn(1) bond length is 1.76 Å. The Ni(1)-Te(2) bond length is 1.75 Å. Zn(1) is bonded in a 3-coordinate geometry to one Ni(1), one Te(1), and one Te(2) atom. The Zn(1)-Te(1) bond length is 1.89 Å. The Zn(1)-Te(2) bond length is 1.89 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to one Zn(1) atom. In the second Te site, Te(2) is bonded in a 2-coordinate geometry to one Ni(1) and one Zn(1) atom.