data_In2SiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SiSn
_chemical_formula_sum   'In2 Si1 Sn1'
_cell_volume   97.7
_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  In0  1  0.08  0.0  0.34  1.0
  In  In1  1  0.08  0.0  0.09  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.72  1.0

data_In2SiSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SiSn
_chemical_formula_sum   'In2 Si1 Sn1'
_cell_volume   97.7
_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  In0  1  0.08  0.0  0.09  1.0
  In  In1  1  0.08  0.0  0.34  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.72  1.0

In In Si Sn
In In Si Sn 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o - 2 3 o o - 3 3 o + o 3 3 + o o 
In2SnSi crystallizes in the triclinic P1 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one In(2), four equivalent In(1), and one Sn(1) atom to form distorted InIn5Sn octahedra that share corners with four equivalent In(1)In5Sn octahedra, edges with four equivalent In(1)In5Sn octahedra, and edges with four equivalent Sn(1)InSiSn4 octahedra. The corner-sharing octahedra are not tilted. The In(1)-In(2) bond length is 2.44 Å. All In(1)-In(1) bond lengths are 3.25 Å. The In(1)-Sn(1) bond length is 3.51 Å. In the second In site, In(2) is bonded in a single-bond geometry to one In(1) and one Si(1) atom. The In(2)-Si(1) bond length is 0.85 Å. Sn(1) is bonded to one In(1), four equivalent Sn(1), and one Si(1) atom to form distorted SnInSiSn4 octahedra that share corners with four equivalent Sn(1)InSiSn4 octahedra, edges with four equivalent In(1)In5Sn octahedra, and edges with four equivalent Sn(1)InSiSn4 octahedra. The corner-sharing octahedra are not tilted. All Sn(1)-Sn(1) bond lengths are 3.25 Å. The Sn(1)-Si(1) bond length is 2.68 Å. Si(1) is bonded in a single-bond geometry to one In(2) and one Sn(1) atom.