data_KNaHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   7.92
_cell_angle_alpha   94.45
_cell_angle_beta   94.45
_cell_angle_gamma   32.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaHf2
_chemical_formula_sum   'K1 Na1 Hf2'
_cell_volume   127.91
_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
  K  K2  1  0.96  0.0  0.95  1.0
  Na  Na3  1  0.71  0.0  0.68  1.0
  Hf  Hf0  1  0.88  0.0  0.41  1.0
  Hf  Hf1  1  0.27  0.0  0.69  1.0

data_KNaHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.5
_cell_length_c   7.92
_cell_angle_alpha   94.45
_cell_angle_beta   90.0
_cell_angle_gamma   106.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaHf2
_chemical_formula_sum   'K1 Na1 Hf2'
_cell_volume   127.91
_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
  K  K0  1  0.0  0.04  0.05  1.0
  Na  Na1  1  0.0  0.29  0.32  1.0
  Hf  Hf2  1  0.0  0.12  0.59  1.0
  Hf  Hf3  1  0.0  0.73  0.31  1.0

K Na Hf Hf
K Na Hf Hf 0 1 o o o 0 3 + o o 1 3 o o o 1 3 + o o 1 2 o o o 2 2 + - o 2 3 + o o 3 3 + - o 
KNaHf2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 5-coordinate geometry to two equivalent K(1), one Na(1), one Hf(1), and one Hf(2) atom. Both K(1)-K(1) bond lengths are 3.07 Å. The K(1)-Na(1) bond length is 2.41 Å. The K(1)-Hf(1) bond length is 3.71 Å. The K(1)-Hf(2) bond length is 2.80 Å. Na(1) is bonded in a distorted trigonal planar geometry to one K(1), one Hf(1), and one Hf(2) atom. The Na(1)-Hf(1) bond length is 2.42 Å. The Na(1)-Hf(2) bond length is 2.43 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one K(1) and one Na(1) atom. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one K(1) and one Na(1) atom.