data_KHfAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfAg2
_chemical_formula_sum   'K1 Hf1 Ag2'
_cell_volume   93.51
_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  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.6  0.6  0.6  1.0
  Ag  Ag0  1  0.4  0.4  0.4  1.0
  Ag  Ag1  1  0.8  0.8  0.8  1.0

data_KHfAg2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KHfAg2
_chemical_formula_sum   'K3 Hf3 Ag6'
_cell_volume   280.53
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.4  1.0
  Ag  Ag2  3  0.0  0.0  0.2  1.0
  Ag  Ag3  3  0.0  0.0  0.6  1.0

K Hf Ag Ag
K Hf Ag Ag 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 o o + 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
KHfAg2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 1-coordinate geometry to one Ag(2) and three equivalent Ag(1) atoms. The K(1)-Ag(2) bond length is 2.48 Å. All K(1)-Ag(1) bond lengths are 3.07 Å. Hf(1) is bonded in a distorted linear geometry to one Ag(1) and one Ag(2) atom. The Hf(1)-Ag(1) bond length is 2.48 Å. The Hf(1)-Ag(2) bond length is 2.48 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to three equivalent K(1) and one Hf(1) atom to form distorted corner-sharing AgK3Hf tetrahedra. In the second Ag site, Ag(2) is bonded in a linear geometry to one K(1) and one Hf(1) atom.