data_K2PtAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PtAu
_chemical_formula_sum   'K2 Pt1 Au1'
_cell_volume   100.22
_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  K1  1  0.84  0.84  0.84  1.0
  K  K2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.69  0.69  0.69  1.0
  Au  Au0  1  0.53  0.53  0.53  1.0

data_K2PtAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2PtAu
_chemical_formula_sum   'K6 Pt3 Au3'
_cell_volume   300.66
_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
  K  K1  3  0.0  0.0  0.16  1.0
  Pt  Pt2  3  0.0  0.0  0.31  1.0
  Au  Au3  3  0.0  0.0  0.47  1.0

K K Pt Au
K K Pt Au 0 2 o o o 0 1 + + + 2 3 o o o 
K2PtAu crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted single-bond geometry to one K(2), one Pt(1), and three equivalent Au(1) atoms. The K(1)-K(2) bond length is 2.00 Å. The K(1)-Pt(1) bond length is 2.00 Å. All K(1)-Au(1) bond lengths are 3.02 Å. In the second K site, K(2) is bonded in a 4-coordinate geometry to one K(1) and three equivalent Pt(1) atoms. All K(2)-Pt(1) bond lengths are 3.02 Å. Pt(1) is bonded to one K(1), three equivalent K(2), and one Au(1) atom to form distorted PtK4Au trigonal bipyramids that share corners with six equivalent Pt(1)K4Au trigonal bipyramids and corners with three equivalent Au(1)K3Pt trigonal pyramids. The Pt(1)-Au(1) bond length is 2.00 Å. Au(1) is bonded to three equivalent K(1) and one Pt(1) atom to form distorted AuK3Pt trigonal pyramids that share corners with three equivalent Pt(1)K4Au trigonal bipyramids and corners with six equivalent Au(1)K3Pt trigonal pyramids.