data_TlZnCl2
_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   TlZnCl2
_chemical_formula_sum   'Tl1 Zn1 Cl2'
_cell_volume   98.65
_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
  Tl  Tl2  1  0.5  0.5  0.5  1.0
  Zn  Zn3  1  0.67  0.67  0.67  1.0
  Cl  Cl0  1  0.83  0.83  0.83  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_TlZnCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlZnCl2
_chemical_formula_sum   'Tl3 Zn3 Cl6'
_cell_volume   295.96
_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
  Tl  Tl0  3  0.0  0.0  0.5  1.0
  Zn  Zn1  3  0.0  0.0  0.33  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.17  1.0

Tl Zn Cl Cl
Tl Zn Cl Cl 0 1 o o o 1 2 o o o 2 3 + + + 
ZnTlCl2 crystallizes in the trigonal R3m space group. Zn(1) is bonded in a distorted single-bond geometry to one Tl(1), one Cl(1), and three equivalent Cl(2) atoms. The Zn(1)-Tl(1) bond length is 2.11 Å. The Zn(1)-Cl(1) bond length is 2.11 Å. All Zn(1)-Cl(2) bond lengths are 2.99 Å. Tl(1) is bonded to one Zn(1) and three equivalent Cl(1) atoms to form TlZnCl3 trigonal pyramids that share corners with six equivalent Tl(1)ZnCl3 trigonal pyramids and edges with three equivalent Cl(2)Zn3Cl trigonal pyramids. All Tl(1)-Cl(1) bond lengths are 2.99 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Zn(1), three equivalent Tl(1), and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 2.11 Å. In the second Cl site, Cl(2) is bonded to three equivalent Zn(1) and one Cl(1) atom to form distorted ClZn3Cl trigonal pyramids that share corners with six equivalent Cl(2)Zn3Cl trigonal pyramids and edges with three equivalent Tl(1)ZnCl3 trigonal pyramids.