data_CaSbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSbAu
_chemical_formula_sum   'Ca1 Sb1 Au1'
_cell_volume   79.54
_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  Ca1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.41  0.41  0.41  1.0
  Au  Au0  1  0.71  0.71  0.71  1.0

data_CaSbAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaSbAu
_chemical_formula_sum   'Ca3 Sb3 Au3'
_cell_volume   238.61
_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
  Sb  Sb1  3  0.0  0.0  0.59  1.0
  Au  Au2  3  0.0  0.0  0.29  1.0

Ca Sb Au
CaAuSb is half-Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to four equivalent Au(1) and three equivalent Sb(1) atoms to form a mixture of distorted edge and corner-sharing CaSb3Au4 hexagonal pyramids. There are three shorter (2.83 Å) and one longer (3.47 Å) Ca(1)-Au(1) bond length. All Ca(1)-Sb(1) bond lengths are 2.94 Å. Au(1) is bonded in a 7-coordinate geometry to four equivalent Ca(1) and three equivalent Sb(1) atoms. All Au(1)-Sb(1) bond lengths are 2.83 Å. Sb(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Au(1) atoms.