data_NaHf2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   149.81
_cell_angle_beta   127.61
_cell_angle_gamma   61.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Ag
_chemical_formula_sum   'Na1 Hf2 Ag1'
_cell_volume   87.48
_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  0.42  1.0
  Hf  Hf1  1  0.0  0.0  0.29  1.0
  Hf  Hf2  1  0.58  0.0  0.44  1.0
  Ag  Ag0  1  0.0  0.67  0.63  1.0

data_NaHf2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.34
_cell_length_c   6.05
_cell_angle_alpha   116.19
_cell_angle_beta   105.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Ag
_chemical_formula_sum   'Na1 Hf2 Ag1'
_cell_volume   87.48
_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  0.58  0.58  0.58  1.0
  Hf  Hf1  1  0.13  0.56  0.13  1.0
  Hf  Hf2  1  0.71  0.71  0.71  1.0
  Ag  Ag3  1  0.37  0.04  0.04  1.0

Na Hf Hf Ag
NaHf2Ag crystallizes in the triclinic P1 space group. Na(1) is bonded in a single-bond geometry to one Hf(1), one Hf(2), and one Ag(1) atom. The Na(1)-Hf(1) bond length is 0.78 Å. The Na(1)-Hf(2) bond length is 2.65 Å. The Na(1)-Ag(1) bond length is 3.17 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Na(1) and two equivalent Ag(1) atoms. There is one shorter (2.47 Å) and one longer (2.50 Å) Hf(1)-Ag(1) bond length. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Ag(1) atoms. There is one shorter (2.72 Å) and one longer (3.00 Å) Hf(2)-Ag(1) bond length. Ag(1) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Hf(1), and two equivalent Hf(2) atoms.