data_K2VCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   7.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2VCl6
_chemical_formula_sum   'K2 V1 Cl6'
_cell_volume   245.39
_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
  K  K0  1  0.48  0.48  0.48  1.0
  K  K1  1  0.45  0.45  0.45  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.32  0.97  0.97  1.0
  Cl  Cl4  1  0.62  0.97  0.97  1.0
  Cl  Cl5  1  0.97  0.32  0.97  1.0
  Cl  Cl6  1  0.97  0.62  0.97  1.0
  Cl  Cl7  1  0.97  0.97  0.32  1.0
  Cl  Cl8  1  0.97  0.97  0.62  1.0

data_K2VCl6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   17.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2VCl6
_chemical_formula_sum   'K6 V3 Cl18'
_cell_volume   736.18
_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
  K  K0  3  0.0  0.0  0.52  1.0
  K  K1  3  0.0  0.0  0.55  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  9  0.1  0.55  0.58  1.0
  Cl  Cl4  9  0.22  0.43  0.82  1.0

K K V Cl Cl Cl Cl Cl Cl
K2VCl6 crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a single-bond geometry to one K(2) and six equivalent Cl(2) atoms. The K(1)-K(2) bond length is 0.53 Å. All K(1)-Cl(2) bond lengths are 3.61 Å. In the second K site, K(2) is bonded in a single-bond geometry to one K(1) atom. V(1) is bonded in a 6-coordinate geometry to three equivalent Cl(1) and three equivalent Cl(2) atoms. All V(1)-Cl(1) bond lengths are 2.07 Å. All V(1)-Cl(2) bond lengths are 2.93 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one V(1) and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 2.06 Å. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to two equivalent K(1), one V(1), one Cl(1), and two equivalent Cl(2) atoms. Both Cl(2)-Cl(2) bond lengths are 2.48 Å.