data_CaNbV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbV2
_chemical_formula_sum   'Ca1 Nb1 V2'
_cell_volume   71.63
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.94  0.94  0.94  1.0
  V  V2  1  0.3  0.3  0.3  1.0
  V  V3  1  0.65  0.65  0.65  1.0

data_CaNbV2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNbV2
_chemical_formula_sum   'Ca3 Nb3 V6'
_cell_volume   214.89
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.06  1.0
  V  V2  3  0.0  0.0  0.35  1.0
  V  V3  3  0.0  0.0  0.7  1.0

Ca Nb V V
CaNbV2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to one Nb(1), three equivalent V(2), and four equivalent V(1) atoms. The Ca(1)-Nb(1) bond length is 0.64 Å. All Ca(1)-V(2) bond lengths are 2.70 Å. There are three shorter (2.72 Å) and one longer (3.38 Å) Ca(1)-V(1) bond length. Nb(1) is bonded in a single-bond geometry to one Ca(1), three equivalent V(1), and four equivalent V(2) atoms. All Nb(1)-V(1) bond lengths are 2.70 Å. There are three shorter (2.72 Å) and one longer (3.38 Å) Nb(1)-V(2) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Nb(1), and three equivalent V(2) atoms. All V(1)-V(2) bond lengths are 2.70 Å. In the second V site, V(2) is bonded in a 10-coordinate geometry to three equivalent Ca(1), four equivalent Nb(1), and three equivalent V(1) atoms.