data_NaV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37
_cell_length_b   8.37
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   164.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaV2
_chemical_formula_sum   'Na2 V4'
_cell_volume   96.14
_cell_formula_units_Z   2
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  0.13  0.96  0.85  1.0
  Na  Na1  1  0.13  0.04  0.28  1.0
  V  V2  1  0.13  0.54  0.85  1.0
  V  V3  1  0.13  0.42  0.85  1.0
  V  V4  1  0.13  0.58  0.28  1.0
  V  V5  1  0.13  0.46  0.28  1.0

data_NaV2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.26
_cell_length_b   5.13
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   97.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NaV2
_chemical_formula_sum   'Na2 V4'
_cell_volume   96.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.04  0.28  0.54  1.0
  V  V1  2  0.42  0.72  0.92  1.0
  V  V2  2  0.46  0.28  0.96  1.0

Na Na V V V V
NaV2 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to four Na(1,1); one V(1); and one V(2) atom. There are a spread of Na(1)-Na(1,1) bond distances ranging from 2.26-2.96 Å. The Na(1)-V(1) bond length is 3.57 Å. The Na(1)-V(2) bond length is 3.82 Å. In the second Na site, Na(1) is bonded in a 6-coordinate geometry to four Na(1,1); one V(1); and one V(2) atom. Both Na(1)-Na(1) bond lengths are 2.26 Å. The Na(1)-V(1) bond length is 3.57 Å. The Na(1)-V(2) bond length is 3.82 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one Na(1) and one V(2) atom. The V(1)-V(2) bond length is 0.99 Å. In the second V site, V(2) is bonded in a single-bond geometry to one Na(1) and one V(1) atom.