data_ZnCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCl3
_chemical_formula_sum   'Zn2 Cl6'
_cell_volume   156.88
_cell_formula_units_Z   2
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  Zn6  1  0.7  0.7  0.7  1.0
  Zn  Zn7  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.35  0.0  0.7  1.0
  Cl  Cl1  1  0.05  0.0  0.7  1.0
  Cl  Cl2  1  0.7  0.35  0.0  1.0
  Cl  Cl3  1  0.7  0.05  0.0  1.0
  Cl  Cl4  1  0.0  0.7  0.05  1.0
  Cl  Cl5  1  0.0  0.7  0.35  1.0

data_ZnCl3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ZnCl3
_chemical_formula_sum   'Zn6 Cl18'
_cell_volume   470.65
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.7  1.0
  Cl  Cl2  9  0.02  0.68  0.68  1.0
  Cl  Cl3  9  0.09  0.87  0.91  1.0

Zn Zn Cl Cl Cl Cl Cl Cl
Zn Zn Cl Cl Cl Cl Cl Cl 0 2 o + o 0 4 o o + 0 7 + o o 0 1 + + + 0 3 + + o 0 6 + o + 0 5 o + + 1 5 - o o 1 6 o - o 1 3 o o - 2 3 o o o 4 5 o o o 6 7 o o o 
ZnCl3 crystallizes in the trigonal R3 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted hexagonal planar geometry to three equivalent Cl(1) and three equivalent Cl(2) atoms. All Zn(1)-Cl(1) bond lengths are 2.49 Å. All Zn(1)-Cl(2) bond lengths are 2.49 Å. In the second Zn site, Zn(2) is bonded in a 3-coordinate geometry to three equivalent Cl(1) and three equivalent Cl(2) atoms. All Zn(2)-Cl(1) bond lengths are 2.49 Å. All Zn(2)-Cl(2) bond lengths are 1.65 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Zn(1), one Zn(2), and two equivalent Cl(2) atoms. There is one shorter (1.64 Å) and one longer (2.50 Å) Cl(1)-Cl(2) bond length. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(2), and two equivalent Cl(1) atoms.