data_CrInAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrInAu
_chemical_formula_sum   'Cr1 In1 Au1'
_cell_volume   65.99
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.21  0.21  0.21  1.0
  Au  Au0  1  0.6  0.6  0.6  1.0

data_CrInAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrInAu
_chemical_formula_sum   'Cr3 In3 Au3'
_cell_volume   197.97
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  In  In1  3  0.0  0.0  0.79  1.0
  Au  Au2  3  0.0  0.0  0.4  1.0

Cr In Au
Cr In Au 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 - - o 0 2 - o - 0 2 o - - 1 2 - o o 1 2 o - o 1 2 o o - 
CrAuIn crystallizes in the trigonal R3m space group. Cr(1) is bonded to three equivalent Au(1) and four equivalent In(1) atoms to form distorted CrIn4Au3 tetrahedra that share corners with three equivalent In(1)Cr4Au3 tetrahedra, corners with six equivalent Cr(1)In4Au3 tetrahedra, edges with three equivalent In(1)Cr4Au3 tetrahedra, and edges with six equivalent Cr(1)In4Au3 tetrahedra. All Cr(1)-Au(1) bond lengths are 2.71 Å. There is one shorter (2.30 Å) and three longer (2.97 Å) Cr(1)-In(1) bond lengths. Au(1) is bonded in a distorted hexagonal planar geometry to three equivalent Cr(1) and three equivalent In(1) atoms. All Au(1)-In(1) bond lengths are 2.71 Å. In(1) is bonded to four equivalent Cr(1) and three equivalent Au(1) atoms to form distorted InCr4Au3 tetrahedra that share corners with three equivalent Cr(1)In4Au3 tetrahedra, corners with six equivalent In(1)Cr4Au3 tetrahedra, edges with three equivalent Cr(1)In4Au3 tetrahedra, and edges with six equivalent In(1)Cr4Au3 tetrahedra.