data_NaHfTiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfTiAl
_chemical_formula_sum   'Na1 Hf1 Ti1 Al1'
_cell_volume   76.95
_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  0.06  0.06  0.06  1.0
  Ti  Ti3  1  0.69  0.69  0.69  1.0
  Al  Al0  1  0.38  0.38  0.38  1.0

data_NaHfTiAl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaHfTiAl
_chemical_formula_sum   'Na3 Hf3 Ti3 Al3'
_cell_volume   230.85
_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  0.94  1.0
  Ti  Ti2  3  0.0  0.0  0.31  1.0
  Al  Al3  3  0.0  0.0  0.62  1.0

Na Hf Ti Al
NaHfTiAl crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to one Hf(1), four equivalent Ti(1), and three equivalent Al(1) atoms. The Na(1)-Hf(1) bond length is 0.75 Å. There are three shorter (2.77 Å) and one longer (3.65 Å) Na(1)-Ti(1) bond length. All Na(1)-Al(1) bond lengths are 2.80 Å. Hf(1) is bonded in a single-bond geometry to one Na(1), three equivalent Ti(1), and four equivalent Al(1) atoms. All Hf(1)-Ti(1) bond lengths are 2.80 Å. There are three shorter (2.77 Å) and one longer (3.65 Å) Hf(1)-Al(1) bond length. Ti(1) is bonded in a 10-coordinate geometry to four equivalent Na(1), three equivalent Hf(1), and three equivalent Al(1) atoms. All Ti(1)-Al(1) bond lengths are 2.77 Å. Al(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), four equivalent Hf(1), and three equivalent Ti(1) atoms.