data_CoSbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSbAu2
_chemical_formula_sum   'Co1 Sb1 Au2'
_cell_volume   71.35
_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
  Co  Co2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.94  0.94  0.94  1.0
  Au  Au0  1  0.29  0.29  0.29  1.0
  Au  Au1  1  0.65  0.65  0.65  1.0

data_CoSbAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoSbAu2
_chemical_formula_sum   'Co3 Sb3 Au6'
_cell_volume   214.06
_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
  Co  Co0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.06  1.0
  Au  Au2  3  0.0  0.0  0.35  1.0
  Au  Au3  3  0.0  0.0  0.71  1.0

Co Sb Au Au
Co Sb Au Au 0 1 - - - 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 + + o 1 2 + o + 1 2 o + + 1 3 + o o 1 3 o + o 1 3 o o + 2 3 - o o 2 3 o - o 2 3 o o - 
CoAu2Sb crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to three equivalent Au(2), four equivalent Au(1), and one Sb(1) atom. All Co(1)-Au(2) bond lengths are 2.70 Å. There are three shorter (2.73 Å) and one longer (3.33 Å) Co(1)-Au(1) bond length. The Co(1)-Sb(1) bond length is 0.71 Å. In the second Co site, Co(1) is bonded in a single-bond geometry to three equivalent Au(2), four equivalent Au(1), and one Sb(1) atom. All Co(1)-Au(2) bond lengths are 2.70 Å. There are three shorter (2.73 Å) and one longer (3.33 Å) Co(1)-Au(1) bond length. The Co(1)-Sb(1) bond length is 0.71 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted q6 geometry to four Co(1,1); three equivalent Au(2); and three equivalent Sb(1) atoms. All Au(1)-Au(2) bond lengths are 2.70 Å. All Au(1)-Sb(1) bond lengths are 2.70 Å. In the second Au site, Au(2) is bonded in a distorted q6 geometry to three equivalent Co(1); three equivalent Au(1); and four Sb(1,1) atoms. There are three shorter (2.73 Å) and one longer (3.33 Å) Au(2)-Sb(1,1) bond length. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a single-bond geometry to one Co(1), three equivalent Au(1), and four equivalent Au(2) atoms. The Sb(1)-Co(1) bond length is 0.71 Å. All Sb(1)-Au(1) bond lengths are 2.70 Å. In the second Sb site, Sb(1) is bonded in a single-bond geometry to one Co(1), three equivalent Au(1), and four equivalent Au(2) atoms. In the third Sb site, Sb(1) is bonded in a single-bond geometry to one Co(1), three equivalent Au(1), and four equivalent Au(2) atoms. All Sb(1)-Au(1) bond lengths are 2.70 Å. There are three shorter (2.73 Å) and one longer (3.33 Å) Sb(1)-Au(2) bond length.