data_CsZnAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsZnAu3
_chemical_formula_sum   'Cs1 Zn1 Au3'
_cell_volume   137.41
_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
  Cs  Cs0  1  0.58  0.58  0.58  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.58  0.0  1.0
  Au  Au3  1  0.0  0.0  0.58  1.0
  Au  Au4  1  0.58  0.0  0.0  1.0

data_CsZnAu3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsZnAu3
_chemical_formula_sum   'Cs3 Zn3 Au9'
_cell_volume   412.23
_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
  Cs  Cs0  3  0.0  0.0  0.58  1.0
  Zn  Zn1  3  0.0  0.0  0.0  1.0
  Au  Au2  9  0.05  0.53  0.53  1.0

Cs Zn Au Au Au
Cs Zn Au Au Au 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o + 0 4 o + o 0 4 o + + 0 1 + + + 1 4 - o o 1 2 o - o 1 3 o o - 
CsAu3Zn crystallizes in the trigonal R3m space group. Cs(1) is bonded to twelve equivalent Au(1) atoms to form distorted CsAu12 cuboctahedra that share corners with twelve equivalent Cs(1)Au12 cuboctahedra, faces with six equivalent Cs(1)Au12 cuboctahedra, and faces with eight equivalent Zn(1)Au6 octahedra. There are a spread of Cs(1)-Au(1) bond distances ranging from 3.06-4.23 Å. Au(1) is bonded in a 1-coordinate geometry to four equivalent Cs(1) and two equivalent Zn(1) atoms. There is one shorter (2.17 Å) and one longer (2.99 Å) Au(1)-Zn(1) bond length. Zn(1) is bonded to six equivalent Au(1) atoms to form ZnAu6 octahedra that share corners with six equivalent Zn(1)Au6 octahedra and faces with eight equivalent Cs(1)Au12 cuboctahedra. The corner-sharing octahedra are not tilted.