data_Sc2InSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2InSn
_chemical_formula_sum   'Sc2 In1 Sn1'
_cell_volume   97.2
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.82  0.82  0.82  1.0
  In  In0  1  0.65  0.65  0.65  1.0
  Sn  Sn3  1  0.47  0.47  0.47  1.0

data_Sc2InSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2InSn
_chemical_formula_sum   'Sc6 In3 Sn3'
_cell_volume   291.59
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.18  1.0
  In  In2  3  0.0  0.0  0.35  1.0
  Sn  Sn3  3  0.0  0.0  0.53  1.0

Sc Sc In Sn
Sc Sc In Sn 0 1 - - - 1 2 o o o 2 3 o o o 
Sc2InSn crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one Sc(2), three equivalent In(1), and three equivalent Sn(1) atoms. The Sc(1)-Sc(2) bond length is 2.22 Å. All Sc(1)-In(1) bond lengths are 2.99 Å. All Sc(1)-Sn(1) bond lengths are 3.47 Å. In the second Sc site, Sc(2) is bonded to one Sc(1), one In(1), and three equivalent Sn(1) atoms to form distorted ScScInSn3 trigonal bipyramids that share corners with six equivalent Sc(2)ScInSn3 trigonal bipyramids and edges with three equivalent In(1)Sc4Sn trigonal bipyramids. The Sc(2)-In(1) bond length is 2.22 Å. All Sc(2)-Sn(1) bond lengths are 2.99 Å. In(1) is bonded to one Sc(2), three equivalent Sc(1), and one Sn(1) atom to form distorted InSc4Sn trigonal bipyramids that share corners with six equivalent In(1)Sc4Sn trigonal bipyramids and edges with three equivalent Sc(2)ScInSn3 trigonal bipyramids. The In(1)-Sn(1) bond length is 2.22 Å. Sn(1) is bonded in a 7-coordinate geometry to three equivalent Sc(1), three equivalent Sc(2), and one In(1) atom.