data_NaV4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaV4Mo
_chemical_formula_sum   'Na1 V4 Mo1'
_cell_volume   92.52
_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  Na1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.46  0.46  0.72  1.0
  V  V3  1  0.46  0.72  0.46  1.0
  V  V4  1  0.72  0.46  0.46  1.0
  V  V5  1  0.72  0.72  0.72  1.0
  Mo  Mo0  1  0.38  0.38  0.38  1.0

data_NaV4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaV4Mo
_chemical_formula_sum   'Na3 V12 Mo3'
_cell_volume   277.55
_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  0.09  0.18  0.45  1.0
  V  V2  3  0.0  0.0  0.28  1.0
  Mo  Mo3  3  0.0  0.0  0.62  1.0

Na V V V V Mo
NaV4Mo crystallizes in the trigonal R3m space group. Na(1) is bonded in a 16-coordinate geometry to four equivalent V(2), nine equivalent V(1), and three equivalent Mo(1) atoms. There are three shorter (3.01 Å) and one longer (3.47 Å) Na(1)-V(2) bond length. There are six shorter (3.03 Å) and three longer (3.42 Å) Na(1)-V(1) bond lengths. All Na(1)-Mo(1) bond lengths are 3.00 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to three equivalent Na(1), one V(2), two equivalent V(1), and two equivalent Mo(1) atoms. The V(1)-V(2) bond length is 2.31 Å. Both V(1)-V(1) bond lengths are 1.33 Å. There is one shorter (2.15 Å) and one longer (3.04 Å) V(1)-Mo(1) bond length. In the second V site, V(2) is bonded in a 10-coordinate geometry to four equivalent Na(1), three equivalent V(1), and three equivalent Mo(1) atoms. All V(2)-Mo(1) bond lengths are 2.93 Å. Mo(1) is bonded to three equivalent Na(1), three equivalent V(2), and six equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing MoNa3V9 cuboctahedra.