data_In2SnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SnAu
_chemical_formula_sum   'In2 Sn1 Au1'
_cell_volume   98.56
_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
  In  In1  1  0.83  0.83  0.83  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.67  0.67  0.67  1.0
  Au  Au0  1  0.5  0.5  0.5  1.0

data_In2SnAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   In2SnAu
_chemical_formula_sum   'In6 Sn3 Au3'
_cell_volume   295.67
_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
  In  In0  3  0.0  0.0  -0.0  1.0
  In  In1  3  0.0  0.0  0.17  1.0
  Sn  Sn2  3  0.0  0.0  0.33  1.0
  Au  Au3  3  0.0  0.0  0.5  1.0

In In Sn Au
In In Sn Au 0 2 o o o 0 1 + + + 2 3 o o o 
AuIn2Sn crystallizes in the trigonal R3m space group. Au(1) is bonded to three equivalent In(1) and one Sn(1) atom to form AuIn3Sn trigonal pyramids that share  a cornercorner with one In(1)InSnAu3 trigonal bipyramid, corners with six equivalent Au(1)In3Sn trigonal pyramids, and edges with three equivalent In(2)InSn3 trigonal pyramids. All Au(1)-In(1) bond lengths are 2.99 Å. The Au(1)-Sn(1) bond length is 2.12 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent Au(1), one In(2), and one Sn(1) atom to form distorted InInSnAu3 trigonal bipyramids that share corners with six equivalent In(1)InSnAu3 trigonal bipyramids,  a cornercorner with one Au(1)In3Sn trigonal pyramid, and corners with three equivalent In(2)InSn3 trigonal pyramids. The In(1)-In(2) bond length is 2.12 Å. The In(1)-Sn(1) bond length is 2.12 Å. In the second In site, In(2) is bonded to one In(1) and three equivalent Sn(1) atoms to form InInSn3 trigonal pyramids that share corners with three equivalent In(1)InSnAu3 trigonal bipyramids, corners with six equivalent In(2)InSn3 trigonal pyramids, and edges with three equivalent Au(1)In3Sn trigonal pyramids. All In(2)-Sn(1) bond lengths are 2.99 Å. Sn(1) is bonded in a distorted linear geometry to one Au(1), one In(1), and three equivalent In(2) atoms.