data_Fe2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Sn
_chemical_formula_sum   'Fe6 Sn3'
_cell_volume   132.51
_cell_formula_units_Z   3
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
  Fe  Fe0  1  0.45  0.0  0.99  1.0
  Fe  Fe1  1  0.28  0.25  0.99  1.0
  Fe  Fe2  1  0.38  0.12  0.99  1.0
  Fe  Fe3  1  0.55  0.0  0.0  1.0
  Fe  Fe4  1  0.22  0.08  0.0  1.0
  Fe  Fe5  1  0.33  0.3  0.0  1.0
  Sn  Sn6  1  0.0  0.58  0.99  1.0
  Sn  Sn7  1  0.1  0.79  0.99  1.0
  Sn  Sn8  1  0.0  0.0  0.0  1.0

data_Fe2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Sn
_chemical_formula_sum   'Fe6 Sn3'
_cell_volume   132.51
_cell_formula_units_Z   3
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
  Fe  Fe0  1  -0.0  0.22  0.08  1.0
  Fe  Fe1  1  -0.0  0.55  0.0  1.0
  Fe  Fe2  1  -0.0  0.33  0.3  1.0
  Fe  Fe3  1  0.99  0.28  0.25  1.0
  Fe  Fe4  1  0.99  0.38  0.12  1.0
  Fe  Fe5  1  0.99  0.45  0.0  1.0
  Sn  Sn6  1  0.0  0.0  0.0  1.0
  Sn  Sn7  1  0.99  0.0  0.58  1.0
  Sn  Sn8  1  0.99  0.1  0.79  1.0

Fe Fe Fe Fe Fe Fe Sn Sn Sn
Fe Fe Fe Fe Fe Fe Sn Sn Sn 0 3 o o + 0 2 o o o 1 5 o o + 1 4 o o + 2 4 o o + 4 8 o o o 6 7 o o o 
Fe2Sn is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Fe2Sn cluster. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Sn(2) atom. The Fe(1)-Fe(3) bond length is 1.03 Å. The Fe(1)-Fe(4) bond length is 0.64 Å. The Fe(1)-Sn(2) bond length is 1.87 Å. In the second Fe site, Fe(2) is bonded in a distorted bent 120 degrees geometry to one Fe(5) and one Fe(6) atom. The Fe(2)-Fe(5) bond length is 0.99 Å. The Fe(2)-Fe(6) bond length is 0.31 Å. In the third Fe site, Fe(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Fe(5) atom. The Fe(3)-Fe(5) bond length is 0.86 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one Fe(1) atom. In the fifth Fe site, Fe(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(3), one Sn(2), and one Sn(3) atom. The Fe(5)-Sn(2) bond length is 1.53 Å. The Fe(5)-Sn(3) bond length is 1.23 Å. In the sixth Fe site, Fe(6) is bonded in a single-bond geometry to one Fe(2) atom. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a single-bond geometry to one Sn(2) atom. The Sn(1)-Sn(2) bond length is 1.12 Å. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(5), one Sn(1), and one Sn(3) atom. The Sn(2)-Sn(3) bond length is 1.71 Å. In the third Sn site, Sn(3) is bonded in a single-bond geometry to one Fe(5) and one Sn(2) atom.