The compound described by Ni3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Sn(1) atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent Ni(2)Ni8Sn4 cuboctahedra, corners with four equivalent Sn(1)Ni12 cuboctahedra, corners with ten equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with six equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with six equivalent Ni(2)Ni8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Ni8Sn4 cuboctahedra, faces with four equivalent Sn(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra. In the second Ni site, Ni(2) is bonded to eight equivalent Ni(1) and four equivalent Sn(1) atoms to form NiNi8Sn4 cuboctahedra that share corners with two equivalent Ni(2)Ni8Sn4 cuboctahedra, corners with eight equivalent Ni(1)Ni8Sn4 cuboctahedra, corners with eight equivalent Sn(1)Ni12 cuboctahedra, edges with six equivalent Ni(2)Ni8Sn4 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with six equivalent Ni(2)Ni8Sn4 cuboctahedra, faces with six equivalent Sn(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Sn4 cuboctahedra. Sn(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form SnNi12 cuboctahedra that share corners with two equivalent Sn(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Ni8Sn4 cuboctahedra, corners with eight equivalent Ni(2)Ni8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with six equivalent Ni(2)Ni8Sn4 cuboctahedra, faces with six equivalent Sn(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Sn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.225
_cell_length_b   4.497
_cell_length_c   5.278
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.286
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.500  0.169  0.748  1.0
  Ni  Ni1  1  0.500  0.169  0.252  1.0
  Ni  Ni2  1  0.000  0.831  0.752  1.0
  Ni  Ni3  1  0.000  0.831  0.248  1.0
  Ni  Ni4  1  0.000  0.304  0.500  1.0
  Ni  Ni5  1  0.500  0.696  0.000  1.0
  Sn  Sn6  1  0.500  0.670  0.500  1.0
  Sn  Sn7  1  0.000  0.330  0.000  1.0
[/CIF]
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The compound described by Ni3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Sn(1) atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent Ni(2)Ni8Sn4 cuboctahedra, corners with four equivalent Sn(1)Ni12 cuboctahedra, corners with ten equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with six equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with six equivalent Ni(2)Ni8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Ni8Sn4 cuboctahedra, faces with four equivalent Sn(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra. In the second Ni site, Ni(2) is bonded to eight equivalent Ni(1) and four equivalent Sn(1) atoms to form NiNi8Sn4 cuboctahedra that share corners with two equivalent Ni(2)Ni8Sn4 cuboctahedra, corners with eight equivalent Ni(1)Ni8Sn4 cuboctahedra, corners with eight equivalent Sn(1)Ni12 cuboctahedra, edges with six equivalent Ni(2)Ni8Sn4 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with six equivalent Ni(2)Ni8Sn4 cuboctahedra, faces with six equivalent Sn(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Sn4 cuboctahedra. Sn(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form SnNi12 cuboctahedra that share corners with two equivalent Sn(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Ni8Sn4 cuboctahedra, corners with eight equivalent Ni(2)Ni8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with six equivalent Ni(2)Ni8Sn4 cuboctahedra, faces with six equivalent Sn(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Sn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.225
_cell_length_b   4.497
_cell_length_c   5.278
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.286
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.500  0.169  0.748  1.0
  Ni  Ni1  1  0.500  0.169  0.252  1.0
  Ni  Ni2  1  0.000  0.831  0.752  1.0
  Ni  Ni3  1  0.000  0.831  0.248  1.0
  Ni  Ni4  1  0.000  0.304  0.500  1.0
  Ni  Ni5  1  0.500  0.696  0.000  1.0
  Sn  Sn6  1  0.500  0.670  0.500  1.0
  Sn  Sn7  1  0.000  0.330  0.000  1.0
[/CIF]
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