data_NaHfFePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfFePb
_chemical_formula_sum   'Na1 Hf1 Fe1 Pb1'
_cell_volume   76.45
_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  Na2  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.68  0.68  0.68  1.0
  Fe  Fe0  1  0.05  0.05  0.05  1.0
  Pb  Pb3  1  0.37  0.37  0.37  1.0

data_NaHfFePb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   11.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaHfFePb
_chemical_formula_sum   'Na3 Hf3 Fe3 Pb3'
_cell_volume   229.36
_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
  Hf  Hf1  3  0.0  0.0  0.32  1.0
  Fe  Fe2  3  0.0  0.0  0.95  1.0
  Pb  Pb3  3  0.0  0.0  0.63  1.0

Na Hf Fe Pb
Na Hf Fe Pb 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o 
NaHfFePb crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to four equivalent Hf(1), one Fe(1), and three equivalent Pb(1) atoms. There are three shorter (2.76 Å) and one longer (3.68 Å) Na(1)-Hf(1) bond length. The Na(1)-Fe(1) bond length is 0.62 Å. All Na(1)-Pb(1) bond lengths are 2.78 Å. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), three equivalent Fe(1), and four equivalent Pb(1) atoms. All Hf(1)-Fe(1) bond lengths are 2.78 Å. There are three shorter (2.76 Å) and one longer (3.68 Å) Hf(1)-Pb(1) bond length. Fe(1) is bonded in a single-bond geometry to one Na(1), three equivalent Hf(1), and three equivalent Pb(1) atoms. All Fe(1)-Pb(1) bond lengths are 2.76 Å. Pb(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), four equivalent Hf(1), and three equivalent Fe(1) atoms.