data_FeNi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17
_cell_length_b   8.17
_cell_length_c   8.17
_cell_angle_alpha   19.95
_cell_angle_beta   19.95
_cell_angle_gamma   19.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2Sn
_chemical_formula_sum   'Fe1 Ni2 Sn1'
_cell_volume   55.58
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.87  1.0
  Ni  Ni2  1  0.0  0.0  0.15  1.0
  Sn  Sn3  1  0.0  0.0  0.01  1.0

data_FeNi2Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   2.83
_cell_length_c   8.17
_cell_angle_alpha   90.0
_cell_angle_beta   101.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeNi2Sn
_chemical_formula_sum   'Fe2 Ni4 Sn2'
_cell_volume   111.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.13  1.0
  Ni  Ni2  2  0.0  0.0  0.85  1.0
  Sn  Sn3  2  0.0  0.0  0.99  1.0

Fe Ni Ni Sn
Fe Ni Ni Sn 0 3 o o o 0 1 o o - 0 2 o o o 1 3 o o + 2 3 o o o 
FeNi2Sn crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two FeNi2Sn clusters. Fe(1) is bonded in a distorted linear geometry to one Ni(1) and one Sn(1) atom. The Fe(1)-Ni(1) bond length is 1.08 Å. The Fe(1)-Sn(1) bond length is 0.08 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Fe(1) atom. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Sn(1) atom. The Ni(2)-Sn(1) bond length is 1.16 Å. Sn(1) is bonded in a distorted single-bond geometry to one Fe(1) and one Ni(2) atom.