data_NaV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   8.8
_cell_angle_alpha   155.54
_cell_angle_beta   155.54
_cell_angle_gamma   34.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaV2
_chemical_formula_sum   'Na2 V4'
_cell_volume   116.49
_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  0.0  0.86  0.2  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.86  0.0  0.79  1.0
  V  V3  1  0.0  0.0  0.8  1.0
  V  V4  1  0.86  0.0  0.61  1.0
  V  V5  1  0.0  0.0  0.98  1.0

data_NaV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   8.8
_cell_angle_alpha   102.23
_cell_angle_beta   102.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaV2
_chemical_formula_sum   'Na2 V4'
_cell_volume   116.49
_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  0.0  0.0  0.0  1.0
  Na  Na1  1  0.33  0.2  0.33  1.0
  V  V2  1  0.61  0.74  0.74  1.0
  V  V3  1  0.79  0.92  0.92  1.0
  V  V4  1  0.8  0.8  0.8  1.0
  V  V5  1  0.98  0.98  0.98  1.0

Na Na V V V V
Na Na V V V V 0 1 o + o 0 5 o + - 0 2 - + - 0 0 + o + 0 0 o + + 0 4 - + o 1 5 o o - 1 2 - o - 2 5 + o o 3 4 - o o 
NaV2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Na(2), four equivalent Na(1), and one V(3) atom. The Na(1)-Na(2) bond length is 2.86 Å. All Na(1)-Na(1) bond lengths are 3.73 Å. The Na(1)-V(3) bond length is 3.67 Å. In the second Na site, Na(2) is bonded in a single-bond geometry to one Na(1) and one V(4) atom. The Na(2)-V(4) bond length is 0.16 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(4) atom. The V(1)-V(2) bond length is 1.09 Å. The V(1)-V(4) bond length is 0.80 Å. In the second V site, V(2) is bonded in a bent 120 degrees geometry to one V(1) and one V(3) atom. The V(2)-V(3) bond length is 0.80 Å. In the third V site, V(3) is bonded in a distorted single-bond geometry to one Na(1) and one V(2) atom. In the fourth V site, V(4) is bonded in a distorted single-bond geometry to one Na(2) and one V(1) atom.