data_NaNbMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNbMo4
_chemical_formula_sum   'Na1 Nb1 Mo4'
_cell_volume   106.7
_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  Na4  1  0.0  0.0  0.0  1.0
  Nb  Nb5  1  0.88  0.88  0.88  1.0
  Mo  Mo0  1  0.82  0.82  0.71  1.0
  Mo  Mo1  1  0.82  0.71  0.82  1.0
  Mo  Mo2  1  0.71  0.82  0.82  1.0
  Mo  Mo3  1  0.71  0.71  0.71  1.0

data_NaNbMo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaNbMo4
_chemical_formula_sum   'Na3 Nb3 Mo12'
_cell_volume   320.1
_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
  Nb  Nb1  3  0.0  0.0  0.12  1.0
  Mo  Mo2  9  0.07  0.04  0.22  1.0
  Mo  Mo3  3  0.0  0.0  0.29  1.0

Na Nb Mo Mo Mo Mo
NaNbMo4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to one Nb(1), three equivalent Mo(1), and three equivalent Mo(2) atoms. The Na(1)-Nb(1) bond length is 1.54 Å. All Na(1)-Mo(1) bond lengths are 3.13 Å. All Na(1)-Mo(2) bond lengths are 3.13 Å. Nb(1) is bonded in a distorted single-bond geometry to one Na(1) and three equivalent Mo(1) atoms. All Nb(1)-Mo(1) bond lengths are 1.35 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Mo(1) atoms. All Mo(2)-Mo(1) bond lengths are 0.97 Å. In the second Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Na(1), one Nb(1), one Mo(2), and two equivalent Mo(1) atoms. Both Mo(1)-Mo(1) bond lengths are 0.56 Å.