data_NbVCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   4.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVCo
_chemical_formula_sum   'Nb1 V1 Co1'
_cell_volume   49.95
_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  Nb1  1  0.46  0.46  0.46  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.92  0.92  0.92  1.0

data_NbVCo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   10.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbVCo
_chemical_formula_sum   'Nb3 V3 Co3'
_cell_volume   149.84
_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  0.54  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  Co  Co2  3  0.0  0.0  0.08  1.0

Nb V Co
Nb V Co 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 1 2 - - - 
NbVCo crystallizes in the trigonal R3m space group. Nb(1) is bonded to three equivalent V(1) and three equivalent Co(1) atoms to form distorted edge-sharing NbV3Co3 octahedra. All Nb(1)-V(1) bond lengths are 2.72 Å. All Nb(1)-Co(1) bond lengths are 2.72 Å. V(1) is bonded in a single-bond geometry to three equivalent Nb(1) and one Co(1) atom. The V(1)-Co(1) bond length is 0.78 Å. Co(1) is bonded in a single-bond geometry to three equivalent Nb(1) and one V(1) atom.