data_NaNbFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNbFe4
_chemical_formula_sum   'Na1 Nb1 Fe4'
_cell_volume   80.41
_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  0.71  0.71  0.71  1.0
  Fe  Fe0  1  0.57  0.57  0.28  1.0
  Fe  Fe1  1  0.57  0.28  0.57  1.0
  Fe  Fe2  1  0.28  0.57  0.57  1.0
  Fe  Fe3  1  0.28  0.28  0.28  1.0

data_NaNbFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaNbFe4
_chemical_formula_sum   'Na3 Nb3 Fe12'
_cell_volume   241.22
_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  0.29  1.0
  Fe  Fe2  9  0.19  0.09  0.53  1.0
  Fe  Fe3  3  0.0  0.0  0.72  1.0

Na Nb Fe Fe Fe Fe
Na Nb Fe Fe Fe Fe 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o - 0 3 - o o 0 3 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 5 o o o 0 4 o - - 0 4 o - o 0 4 o o - 1 2 o o + 1 4 + o o 1 3 o + o 1 5 + o o 1 5 o + o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 o + o 4 5 o o + 4 5 o o o 
NaNbFe4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 16-coordinate geometry to three equivalent Nb(1), four equivalent Fe(2), and nine equivalent Fe(1) atoms. All Na(1)-Nb(1) bond lengths are 2.85 Å. There are three shorter (2.86 Å) and one longer (3.38 Å) Na(1)-Fe(2) bond length. There are six shorter (3.00 Å) and three longer (3.05 Å) Na(1)-Fe(1) bond lengths. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Fe(1) atoms. All Nb(1)-Fe(1) bond lengths are 2.29 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 3-coordinate geometry to four equivalent Na(1) atoms. In the second Fe site, Fe(1) is bonded in a 3-coordinate geometry to three equivalent Na(1), one Nb(1), and two equivalent Fe(1) atoms. Both Fe(1)-Fe(1) bond lengths are 1.37 Å.