data_Na2LiHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   154.46
_cell_angle_beta   131.0
_cell_angle_gamma   56.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiHf
_chemical_formula_sum   'Na2 Li1 Hf1'
_cell_volume   96.91
_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  0.77  0.28  1.0
  Na  Na3  1  0.48  0.0  0.63  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.91  1.0

data_Na2LiHf
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.55
_cell_length_c   6.69
_cell_angle_alpha   114.5
_cell_angle_beta   102.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiHf
_chemical_formula_sum   'Na2 Li1 Hf1'
_cell_volume   96.91
_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  Na0  1  0.72  0.5  0.5  1.0
  Na  Na1  1  0.85  0.37  0.85  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.09  0.09  0.09  1.0

Na Na Li Hf
Na Na Li Hf 0 2 o + o 0 0 o + + 0 3 o + o 0 3 o o - 0 1 o + o 1 2 o o o 1 2 + o + 1 1 o + + 1 3 + o o 2 3 o o - 
Na2LiHf crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), one Li(1), and two equivalent Hf(1) atoms. The Na(1)-Na(2) bond length is 2.68 Å. Both Na(1)-Na(1) bond lengths are 2.96 Å. The Na(1)-Li(1) bond length is 3.29 Å. There is one shorter (2.91 Å) and one longer (3.13 Å) Na(1)-Hf(1) bond length. In the second Na site, Na(2) is bonded to one Na(1), two equivalent Na(2), two equivalent Li(1), and one Hf(1) atom to form distorted corner-sharing NaNa3Li2Hf pentagonal pyramids. Both Na(2)-Na(2) bond lengths are 2.96 Å. There is one shorter (2.64 Å) and one longer (3.20 Å) Na(2)-Li(1) bond length. The Na(2)-Hf(1) bond length is 2.67 Å. Li(1) is bonded in a single-bond geometry to one Na(1), two equivalent Na(2), and one Hf(1) atom. The Li(1)-Hf(1) bond length is 0.63 Å. Hf(1) is bonded in a single-bond geometry to one Na(2), two equivalent Na(1), and one Li(1) atom.