data_NbVCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVCl2
_chemical_formula_sum   'Nb1 V1 Cl2'
_cell_volume   68.6
_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
  Nb  Nb2  1  0.87  0.87  0.87  1.0
  V  V3  1  0.25  0.25  0.25  1.0
  Cl  Cl0  1  0.62  0.62  0.62  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_NbVCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbVCl2
_chemical_formula_sum   'Nb3 V3 Cl6'
_cell_volume   205.79
_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
  Nb  Nb0  3  0.0  0.0  0.13  1.0
  V  V1  3  0.0  0.0  0.75  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.38  1.0

Nb V Cl Cl
Nb V Cl Cl 0 3 + + + 0 1 + + o 0 1 + o + 0 1 o + + 0 2 o + o 0 2 + o o 0 2 o o + 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 
NbVCl2 is Heusler structured and crystallizes in the trigonal R3m space group. Nb(1) is bonded in a single-bond geometry to three equivalent V(1), one Cl(2), and four equivalent Cl(1) atoms. All Nb(1)-V(1) bond lengths are 2.69 Å. The Nb(1)-Cl(2) bond length is 1.42 Å. There is one shorter (2.80 Å) and three longer (2.82 Å) Nb(1)-Cl(1) bond lengths. V(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), three equivalent Cl(1), and four equivalent Cl(2) atoms. All V(1)-Cl(1) bond lengths are 2.69 Å. There is one shorter (2.80 Å) and three longer (2.82 Å) V(1)-Cl(2) bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 7-coordinate geometry to four equivalent Nb(1) and three equivalent V(1) atoms. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) and four equivalent V(1) atoms.