The material described by Cu3Sn crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. In the second Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. In the third Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. Sn(1) is bonded to twelve Cu(1,1,1) atoms to form SnCu12 cuboctahedra that share corners with six equivalent Sn(1)Cu12 cuboctahedra; corners with twelve Cu(1,1)Cu8Sn4 cuboctahedra; edges with eighteen Cu(1,1,1)Cu8Sn4 cuboctahedra; faces with eight equivalent Sn(1)Cu12 cuboctahedra; and faces with twelve Cu(1,1,1)Cu8Sn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.507
_cell_length_b   5.507
_cell_length_c   4.273
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   112.209
_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
  Cu  Cu0  1  0.156  0.844  0.750  1.0
  Cu  Cu1  1  0.312  0.156  0.250  1.0
  Cu  Cu2  1  0.844  0.688  0.250  1.0
  Cu  Cu3  1  0.156  0.312  0.750  1.0
  Cu  Cu4  1  0.688  0.844  0.750  1.0
  Cu  Cu5  1  0.844  0.156  0.250  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 material described by Cu3Sn crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. In the second Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. In the third Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. Sn(1) is bonded to twelve Cu(1,1,1) atoms to form SnCu12 cuboctahedra that share corners with six equivalent Sn(1)Cu12 cuboctahedra; corners with twelve Cu(1,1)Cu8Sn4 cuboctahedra; edges with eighteen Cu(1,1,1)Cu8Sn4 cuboctahedra; faces with eight equivalent Sn(1)Cu12 cuboctahedra; and faces with twelve Cu(1,1,1)Cu8Sn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.507
_cell_length_b   5.507
_cell_length_c   4.273
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   112.209
_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
  Cu  Cu0  1  0.156  0.844  0.750  1.0
  Cu  Cu1  1  0.312  0.156  0.250  1.0
  Cu  Cu2  1  0.844  0.688  0.250  1.0
  Cu  Cu3  1  0.156  0.312  0.750  1.0
  Cu  Cu4  1  0.688  0.844  0.750  1.0
  Cu  Cu5  1  0.844  0.156  0.250  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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