data_BaNa4Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   6.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa4Hf
_chemical_formula_sum   'Ba1 Na4 Hf1'
_cell_volume   200.06
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Na  Na2  1  0.5  0.5  0.78  1.0
  Na  Na3  1  0.5  0.78  0.5  1.0
  Na  Na4  1  0.78  0.5  0.5  1.0
  Na  Na5  1  0.78  0.78  0.78  1.0
  Hf  Hf1  1  0.32  0.32  0.32  1.0

data_BaNa4Hf
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   16.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNa4Hf
_chemical_formula_sum   'Ba3 Na12 Hf3'
_cell_volume   600.17
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Na  Na1  9  0.09  0.19  0.41  1.0
  Na  Na2  3  0.0  0.0  0.22  1.0
  Hf  Hf3  3  0.0  0.0  0.68  1.0

Ba Na Na Na Na Hf
Ba Na Na Na Na Hf 0 4 - - - 0 4 - - o 0 4 o - - 0 4 - o - 0 3 - - o 0 3 - o - 0 2 - - o 0 2 o - - 0 1 - o - 0 1 o - - 0 5 - o o 0 5 o - o 0 5 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 3 4 o o o 3 5 + o o 
Na4BaHf crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Ba(1), and one Hf(1) atom. The Na(1)-Na(2) bond length is 3.23 Å. Both Na(1)-Na(1) bond lengths are 1.86 Å. Both Na(1)-Ba(1) bond lengths are 3.58 Å. The Na(1)-Hf(1) bond length is 2.88 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to three equivalent Na(1) and four equivalent Ba(1) atoms. There is one shorter (3.47 Å) and three longer (4.23 Å) Na(2)-Ba(1) bond lengths. Ba(1) is bonded in a 13-coordinate geometry to four equivalent Na(2), six equivalent Na(1), and three equivalent Hf(1) atoms. All Ba(1)-Hf(1) bond lengths are 3.80 Å. Hf(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Na(1) and three equivalent Ba(1) atoms.