data_NaHfTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.72
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   103.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfTi2
_chemical_formula_sum   'Na1 Hf1 Ti2'
_cell_volume   85.66
_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  0.55  0.0  0.67  1.0
  Hf  Hf0  1  0.93  0.36  0.71  1.0
  Ti  Ti2  1  0.42  0.36  0.27  1.0
  Ti  Ti3  1  0.41  0.0  0.51  1.0

data_NaHfTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.72
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   103.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfTi2
_chemical_formula_sum   'Na1 Hf1 Ti2'
_cell_volume   85.66
_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  0.55  0.0  0.67  1.0
  Hf  Hf1  1  0.93  0.36  0.71  1.0
  Ti  Ti2  1  0.41  0.0  0.51  1.0
  Ti  Ti3  1  0.42  0.36  0.27  1.0

Na Hf Ti Ti
NaHfTi2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a single-bond geometry to one Hf(1) and one Ti(2) atom. The Na(1)-Hf(1) bond length is 2.03 Å. The Na(1)-Ti(2) bond length is 0.99 Å. Hf(1) is bonded in a 1-coordinate geometry to one Na(1) and three equivalent Ti(1) atoms. There are a spread of Hf(1)-Ti(1) bond distances ranging from 2.79-3.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to three equivalent Hf(1), two equivalent Ti(1), and two equivalent Ti(2) atoms. Both Ti(1)-Ti(1) bond lengths are 2.97 Å. There is one shorter (2.26 Å) and one longer (3.37 Å) Ti(1)-Ti(2) bond length. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Na(1) and two equivalent Ti(1) atoms.