data_KIn4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIn4Au
_chemical_formula_sum   'K1 In4 Au1'
_cell_volume   172.55
_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  K5  1  0.0  0.0  0.0  1.0
  In  In1  1  0.32  0.32  0.52  1.0
  In  In2  1  0.32  0.52  0.32  1.0
  In  In3  1  0.52  0.32  0.32  1.0
  In  In4  1  0.52  0.52  0.52  1.0
  Au  Au0  1  0.21  0.21  0.21  1.0

data_KIn4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KIn4Au
_chemical_formula_sum   'K3 In12 Au3'
_cell_volume   517.66
_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
  In  In1  9  0.07  0.13  0.61  1.0
  In  In2  3  0.0  0.0  0.48  1.0
  Au  Au3  3  0.0  0.0  0.79  1.0

K In In In In Au
K In In In In Au 0 3 - o o 0 2 o - o 0 1 o o - 0 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
KAuIn4 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted tetrahedral geometry to one Au(1) and three equivalent In(1) atoms. The K(1)-Au(1) bond length is 3.20 Å. All K(1)-In(1) bond lengths are 3.00 Å. Au(1) is bonded in a 4-coordinate geometry to one K(1) and three equivalent In(1) atoms. All Au(1)-In(1) bond lengths are 2.79 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to one K(1), one Au(1), one In(2), and two equivalent In(1) atoms. The In(1)-In(2) bond length is 2.16 Å. Both In(1)-In(1) bond lengths are 1.25 Å. In the second In site, In(2) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms.