data_NaFe3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFe3Pb
_chemical_formula_sum   'Na1 Fe3 Pb1'
_cell_volume   128.04
_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
  Fe  Fe2  1  0.52  0.0  0.52  1.0
  Fe  Fe3  1  0.52  0.52  0.0  1.0
  Fe  Fe4  1  0.0  0.52  0.52  1.0
  Pb  Pb0  1  0.52  0.52  0.52  1.0

data_NaFe3Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaFe3Pb
_chemical_formula_sum   'Na3 Fe9 Pb3'
_cell_volume   384.13
_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
  Fe  Fe1  9  0.17  0.83  0.35  1.0
  Pb  Pb2  3  0.0  0.0  0.52  1.0

Na Fe Fe Fe Pb
Na Fe Fe Fe Pb 0 4 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 4 o - o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 - o o 3 4 o o o 
NaFe3Pb is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Na(1) is bonded to twelve equivalent Fe(1) atoms to form NaFe12 cuboctahedra that share corners with twelve equivalent Na(1)Fe12 cuboctahedra, faces with six equivalent Na(1)Fe12 cuboctahedra, and faces with eight equivalent Pb(1)Fe6 octahedra. There are a spread of Na(1)-Fe(1) bond distances ranging from 3.42-3.71 Å. Fe(1) is bonded in a 2-coordinate geometry to four equivalent Na(1) and two equivalent Pb(1) atoms. There is one shorter (2.42 Å) and one longer (2.62 Å) Fe(1)-Pb(1) bond length. Pb(1) is bonded to six equivalent Fe(1) atoms to form PbFe6 octahedra that share corners with six equivalent Pb(1)Fe6 octahedra and faces with eight equivalent Na(1)Fe12 cuboctahedra. The corner-sharing octahedra are not tilted.