The compound described by Ni3Sn crystallizes in the hexagonal P6_3/mmc space group. Ni(1) is bonded to eight equivalent Ni(1) and four equivalent Sn(1) atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with four equivalent Sn(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Ni8Sn4 cuboctahedra. Sn(1) is bonded to twelve equivalent Ni(1) atoms to form SnNi12 cuboctahedra that share corners with six equivalent Sn(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with eighteen equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with eight equivalent Sn(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra. is represented by the CIF file [CIF]
data_Ni3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.246
_cell_length_b   5.246
_cell_length_c   4.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   100.340
_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  0.841  0.681  0.250  1.0
  Ni  Ni1  1  0.159  0.841  0.750  1.0
  Ni  Ni2  1  0.681  0.841  0.750  1.0
  Ni  Ni3  1  0.319  0.159  0.250  1.0
  Ni  Ni4  1  0.841  0.159  0.250  1.0
  Ni  Ni5  1  0.159  0.319  0.750  1.0
  Sn  Sn6  1  0.333  0.667  0.250  1.0
  Sn  Sn7  1  0.667  0.333  0.750  1.0
[/CIF]
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The compound described by Ni3Sn crystallizes in the hexagonal P6_3/mmc space group. Ni(1) is bonded to eight equivalent Ni(1) and four equivalent Sn(1) atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with four equivalent Sn(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Ni8Sn4 cuboctahedra. Sn(1) is bonded to twelve equivalent Ni(1) atoms to form SnNi12 cuboctahedra that share corners with six equivalent Sn(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with eighteen equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with eight equivalent Sn(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra. is represented by the CIF file [CIF]
data_Ni3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.246
_cell_length_b   5.246
_cell_length_c   4.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   100.340
_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  0.841  0.681  0.250  1.0
  Ni  Ni1  1  0.159  0.841  0.750  1.0
  Ni  Ni2  1  0.681  0.841  0.750  1.0
  Ni  Ni3  1  0.319  0.159  0.250  1.0
  Ni  Ni4  1  0.841  0.159  0.250  1.0
  Ni  Ni5  1  0.159  0.319  0.750  1.0
  Sn  Sn6  1  0.333  0.667  0.250  1.0
  Sn  Sn7  1  0.667  0.333  0.750  1.0
[/CIF]
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