data_V4ZnCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4ZnCl
_chemical_formula_sum   'V4 Zn1 Cl1'
_cell_volume   90.71
_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
  V  V1  1  0.7  0.43  0.7  1.0
  V  V2  1  0.43  0.7  0.7  1.0
  V  V3  1  0.43  0.43  0.43  1.0
  V  V4  1  0.7  0.7  0.43  1.0
  Zn  Zn5  1  0.78  0.78  0.78  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_V4ZnCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   V4ZnCl
_chemical_formula_sum   'V12 Zn3 Cl3'
_cell_volume   272.12
_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
  V  V0  9  0.18  0.09  0.39  1.0
  V  V1  3  0.0  0.0  0.57  1.0
  Zn  Zn2  3  0.0  0.0  0.22  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

V V V V Zn Cl
V V V V Zn Cl 0 1 o o o 0 3 o o o 0 2 o o o 0 4 o o o 0 5 + o + 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o + + 2 4 - o o 2 4 o - o 2 4 o o - 2 3 o o o 3 4 o o o 3 5 + + o 4 5 + + + 
V4ZnCl crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 1-coordinate geometry to one V(2) and one Cl(1) atom. The V(1)-V(2) bond length is 2.38 Å. The V(1)-Cl(1) bond length is 2.23 Å. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent Zn(1), and three equivalent Cl(1) atoms. All V(2)-Zn(1) bond lengths are 2.92 Å. All V(2)-Cl(1) bond lengths are 3.15 Å. Zn(1) is bonded in a 1-coordinate geometry to three equivalent V(2) and one Cl(1) atom. The Zn(1)-Cl(1) bond length is 2.68 Å. Cl(1) is bonded in a 3-coordinate geometry to three equivalent V(1), three equivalent V(2), and one Zn(1) atom.