data_CaAg3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAg3Au
_chemical_formula_sum   'Ca1 Ag3 Au1'
_cell_volume   138.21
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.59  0.0  0.59  1.0
  Ag  Ag3  1  0.59  0.59  0.0  1.0
  Ag  Ag4  1  0.0  0.59  0.59  1.0
  Au  Au1  1  0.59  0.59  0.59  1.0

data_CaAg3Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaAg3Au
_chemical_formula_sum   'Ca3 Ag9 Au3'
_cell_volume   414.63
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Ag  Ag1  9  0.2  0.39  0.39  1.0
  Au  Au2  3  0.0  0.0  0.59  1.0

Ca Ag Ag Ag Au
Ca Ag Ag Ag Au 0 4 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - o - 0 1 - o o 0 1 o o - 0 3 o - - 0 3 o - o 0 3 o o - 1 4 o - o 2 4 o o - 3 4 - o o 
CaAuAg3 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 9-coordinate geometry to nine equivalent Ag(1) atoms. There are three shorter (3.03 Å) and six longer (3.71 Å) Ca(1)-Ag(1) bond lengths. Au(1) is bonded to six equivalent Ag(1) atoms to form distorted corner-sharing AuAg6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.14 Å) and three longer (3.03 Å) Au(1)-Ag(1) bond lengths. Ag(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and two equivalent Au(1) atoms.