data_KHf2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Au
_chemical_formula_sum   'K1 Hf2 Au1'
_cell_volume   86.15
_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  Hf1  1  0.26  0.26  0.26  1.0
  Hf  Hf2  1  0.75  0.75  0.75  1.0
  Au  Au0  1  0.51  0.51  0.51  1.0

data_KHf2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KHf2Au
_chemical_formula_sum   'K3 Hf6 Au3'
_cell_volume   258.44
_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  0.25  1.0
  Hf  Hf2  3  0.0  0.0  0.74  1.0
  Au  Au3  3  0.0  0.0  0.49  1.0

K Hf Hf Au
K Hf Hf Au 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
KHf2Au is Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded in a 14-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), and six equivalent Au(1) atoms. There are three shorter (3.00 Å) and one longer (3.13 Å) K(1)-Hf(1) bond length. There is one shorter (3.00 Å) and three longer (3.05 Å) K(1)-Hf(2) bond lengths. There are three shorter (3.47 Å) and three longer (3.54 Å) K(1)-Au(1) bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a body-centered cubic geometry to four equivalent K(1) and four equivalent Au(1) atoms. There is one shorter (3.00 Å) and three longer (3.05 Å) Hf(1)-Au(1) bond lengths. In the second Hf site, Hf(2) is bonded in a body-centered cubic geometry to four equivalent K(1) and four equivalent Au(1) atoms. There is one shorter (3.00 Å) and three longer (3.05 Å) Hf(2)-Au(1) bond lengths. Au(1) is bonded in a distorted body-centered cubic geometry to six equivalent K(1), four equivalent Hf(1), and four equivalent Hf(2) atoms.