data_NaHfZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   10.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfZr2
_chemical_formula_sum   'Na1 Hf1 Zr2'
_cell_volume   103.14
_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  Na1  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.27  1.0
  Zr  Zr2  1  0.16  0.0  0.09  1.0
  Zr  Zr3  1  0.16  0.0  0.46  1.0

data_NaHfZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   10.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfZr2
_chemical_formula_sum   'Na1 Hf1 Zr2'
_cell_volume   103.14
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.27  1.0
  Zr  Zr2  1  0.16  0.0  0.09  1.0
  Zr  Zr3  1  0.16  0.0  0.46  1.0

Na Hf Zr Zr
NaHfZr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaHfZr2 cluster. Na(1) is bonded in a single-bond geometry to one Zr(1) atom. The Na(1)-Zr(1) bond length is 1.08 Å. Hf(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. The Hf(1)-Zr(1) bond length is 1.99 Å. The Hf(1)-Zr(2) bond length is 1.99 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Na(1) and one Hf(1) atom. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Hf(1) atom.