data_CaZnTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnTe2
_chemical_formula_sum   'Ca1 Zn1 Te2'
_cell_volume   111.37
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.91  0.91  0.91  1.0
  Te  Te1  1  0.82  0.82  0.82  1.0
  Te  Te2  1  0.73  0.73  0.73  1.0

data_CaZnTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaZnTe2
_chemical_formula_sum   'Ca3 Zn3 Te6'
_cell_volume   334.12
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.09  1.0
  Te  Te2  3  0.0  0.0  0.18  1.0
  Te  Te3  3  0.0  0.0  0.27  1.0

Ca Zn Te Te
Ca Zn Te Te 0 1 - - - 1 2 o o o 2 3 o o o 
CaZnTe2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to one Zn(1) and three equivalent Te(2) atoms. The Ca(1)-Zn(1) bond length is 1.20 Å. All Ca(1)-Te(2) bond lengths are 3.22 Å. Zn(1) is bonded in a linear geometry to one Ca(1) and one Te(1) atom. The Zn(1)-Te(1) bond length is 1.20 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted linear geometry to one Zn(1) and one Te(2) atom. The Te(1)-Te(2) bond length is 1.20 Å. In the second Te site, Te(2) is bonded to three equivalent Ca(1) and one Te(1) atom to form corner-sharing TeCa3Te tetrahedra.