data_Na2ScV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScV
_chemical_formula_sum   'Na2 Sc1 V1'
_cell_volume   99.56
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.52  0.52  0.52  1.0
  Sc  Sc2  1  0.68  0.68  0.68  1.0
  V  V3  1  0.84  0.84  0.84  1.0

data_Na2ScV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2ScV
_chemical_formula_sum   'Na6 Sc3 V3'
_cell_volume   298.67
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Na  Na1  3  0.0  0.0  0.48  1.0
  Sc  Sc2  3  0.0  0.0  0.32  1.0
  V  V3  3  0.0  0.0  0.16  1.0

Na Na Sc V
Na2ScV crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to one V(1) atom. The Na(1)-V(1) bond length is 2.05 Å. In the second Na site, Na(2) is bonded to one Sc(1) and three equivalent V(1) atoms to form distorted NaScV3 trigonal pyramids that share  a cornercorner with one V(1)Na4Sc trigonal bipyramid and corners with six equivalent Na(2)ScV3 trigonal pyramids. The Na(2)-Sc(1) bond length is 2.05 Å. All Na(2)-V(1) bond lengths are 3.01 Å. Sc(1) is bonded in a distorted linear geometry to one Na(2) and one V(1) atom. The Sc(1)-V(1) bond length is 2.05 Å. V(1) is bonded to one Na(1), three equivalent Na(2), and one Sc(1) atom to form distorted VNa4Sc trigonal bipyramids that share corners with six equivalent V(1)Na4Sc trigonal bipyramids and  a cornercorner with one Na(2)ScV3 trigonal pyramid.