data_KZnAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZnAu2
_chemical_formula_sum   'K1 Zn1 Au2'
_cell_volume   90.39
_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  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.56  0.56  0.56  1.0
  Au  Au0  1  0.34  0.34  0.34  1.0
  Au  Au1  1  0.78  0.78  0.78  1.0

data_KZnAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZnAu2
_chemical_formula_sum   'K3 Zn3 Au6'
_cell_volume   271.17
_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
  Zn  Zn1  3  0.0  0.0  0.44  1.0
  Au  Au2  3  0.0  0.0  0.22  1.0
  Au  Au3  3  0.0  0.0  0.66  1.0

K Zn Au Au
K Zn Au Au 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 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
KAu2Zn is Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded in a 10-coordinate geometry to three equivalent Au(1), four equivalent Au(2), and three equivalent Zn(1) atoms. All K(1)-Au(1) bond lengths are 2.91 Å. There is one shorter (2.70 Å) and three longer (3.23 Å) K(1)-Au(2) bond lengths. All K(1)-Zn(1) bond lengths are 3.18 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to three equivalent K(1) and one Zn(1) atom to form distorted corner-sharing AuK3Zn trigonal pyramids. The Au(1)-Zn(1) bond length is 2.70 Å. In the second Au site, Au(2) is bonded in a 2-coordinate geometry to four equivalent K(1) and one Zn(1) atom. The Au(2)-Zn(1) bond length is 2.70 Å. Zn(1) is bonded in a distorted linear geometry to three equivalent K(1), one Au(1), and one Au(2) atom.