data_NaV4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaV4Sn
_chemical_formula_sum   'Na1 V4 Sn1'
_cell_volume   98.49
_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
  V  V2  1  0.72  0.72  0.61  1.0
  V  V3  1  0.72  0.61  0.72  1.0
  V  V4  1  0.61  0.72  0.72  1.0
  V  V5  1  0.61  0.61  0.61  1.0
  Sn  Sn1  1  0.83  0.83  0.83  1.0

data_NaV4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaV4Sn
_chemical_formula_sum   'Na3 V12 Sn3'
_cell_volume   295.48
_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
  V  V1  9  0.07  0.04  0.32  1.0
  V  V2  3  0.0  0.0  0.39  1.0
  Sn  Sn3  3  0.0  0.0  0.17  1.0

Na V V V V Sn
NaV4Sn crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent V(1) and one Sn(1) atom. All Na(1)-V(1) bond lengths are 2.68 Å. The Na(1)-Sn(1) bond length is 2.12 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one Na(1), one V(2), two equivalent V(1), and one Sn(1) atom. The V(1)-V(2) bond length is 0.97 Å. Both V(1)-V(1) bond lengths are 0.56 Å. The V(1)-Sn(1) bond length is 1.92 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to three equivalent V(1) and three equivalent Sn(1) atoms. All V(2)-Sn(1) bond lengths are 3.31 Å. Sn(1) is bonded in a distorted single-bond geometry to one Na(1), three equivalent V(1), and three equivalent V(2) atoms.