data_KHf2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   7.31
_cell_angle_alpha   98.13
_cell_angle_beta   98.13
_cell_angle_gamma   32.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ag
_chemical_formula_sum   'K1 Hf2 Ag1'
_cell_volume   116.46
_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  K3  1  0.62  0.0  0.43  1.0
  Hf  Hf1  1  0.05  0.0  0.99  1.0
  Hf  Hf2  1  0.99  0.0  0.28  1.0
  Ag  Ag0  1  0.45  0.0  0.37  1.0

data_KHf2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.48
_cell_length_c   7.31
_cell_angle_alpha   98.13
_cell_angle_beta   90.0
_cell_angle_gamma   106.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ag
_chemical_formula_sum   'K1 Hf2 Ag1'
_cell_volume   116.46
_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  0.38  0.57  1.0
  Hf  Hf1  1  0.0  0.01  0.72  1.0
  Hf  Hf2  1  0.0  0.95  0.01  1.0
  Ag  Ag3  1  0.0  0.55  0.63  1.0

K Hf Hf Ag
K Hf Hf Ag 0 3 o o o 0 2 o o o 1 2 - o + 2 3 + o o 
KHf2Ag crystallizes in the triclinic P1 space group. K(1) is bonded in a single-bond geometry to one Hf(1), one Hf(2), and one Ag(1) atom. The K(1)-Hf(1) bond length is 4.45 Å. The K(1)-Hf(2) bond length is 2.41 Å. The K(1)-Ag(1) bond length is 0.97 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one K(1), one Hf(2), two equivalent Hf(1), and one Ag(1) atom. The Hf(1)-Hf(2) bond length is 2.19 Å. Both Hf(1)-Hf(1) bond lengths are 3.06 Å. The Hf(1)-Ag(1) bond length is 3.25 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to one K(1), one Hf(1), and one Ag(1) atom. The Hf(2)-Ag(1) bond length is 2.53 Å. Ag(1) is bonded in a single-bond geometry to one K(1), one Hf(1), and one Hf(2) atom.