data_NaHf2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   150.77
_cell_angle_beta   131.33
_cell_angle_gamma   57.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Be
_chemical_formula_sum   'Na1 Hf2 Be1'
_cell_volume   80.96
_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  Na3  1  0.0  0.0  0.3  1.0
  Hf  Hf1  1  0.53  0.0  0.21  1.0
  Hf  Hf2  1  0.0  0.5  0.1  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_NaHf2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.99
_cell_length_c   6.06
_cell_angle_alpha   114.33
_cell_angle_beta   104.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Be
_chemical_formula_sum   'Na1 Hf2 Be1'
_cell_volume   80.96
_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  0.0  0.3  0.3  1.0
  Hf  Hf1  1  0.0  0.21  0.68  1.0
  Hf  Hf2  1  0.5  0.6  0.6  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Na Hf Hf Be
NaBeHf2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 2-coordinate geometry to one Be(1), one Hf(1), and two equivalent Hf(2) atoms. The Na(1)-Be(1) bond length is 1.85 Å. The Na(1)-Hf(1) bond length is 2.50 Å. There is one shorter (2.06 Å) and one longer (2.64 Å) Na(1)-Hf(2) bond length. Be(1) is bonded in a distorted single-bond geometry to one Na(1), one Hf(1), and one Hf(2) atom. The Be(1)-Hf(1) bond length is 2.56 Å. The Be(1)-Hf(2) bond length is 2.50 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Na(1) and one Be(1) atom. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Be(1) atom.