The material described by Sn3.0Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded to four equivalent Sn(2) and eight equivalent Sn(1) atoms to form CuSn12 cuboctahedra that share corners with four equivalent Cu(1)Sn12 cuboctahedra, corners with eight equivalent Sn(2)Cu4Sn8 cuboctahedra, edges with eight equivalent Cu(1)Sn12 cuboctahedra, edges with sixteen equivalent Sn(1)Cu4Sn8 cuboctahedra, faces with four equivalent Cu(1)Sn12 cuboctahedra, faces with six equivalent Sn(2)Cu4Sn8 cuboctahedra, and faces with eight equivalent Sn(1)Cu4Sn8 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to four equivalent Cu(1), four equivalent Sn(1), and four equivalent Sn(2) atoms to form SnCu4Sn8 cuboctahedra that share corners with twelve equivalent Sn(1)Cu4Sn8 cuboctahedra, edges with eight equivalent Cu(1)Sn12 cuboctahedra, edges with eight equivalent Sn(1)Cu4Sn8 cuboctahedra, edges with eight equivalent Sn(2)Cu4Sn8 cuboctahedra, faces with four equivalent Cu(1)Sn12 cuboctahedra, faces with four equivalent Sn(2)Cu4Sn8 cuboctahedra, and faces with ten equivalent Sn(1)Cu4Sn8 cuboctahedra. In the second Sn site, Sn(2) is bonded to four equivalent Cu(1) and eight equivalent Sn(1) atoms to form SnCu4Sn8 cuboctahedra that share corners with four equivalent Sn(2)Cu4Sn8 cuboctahedra, corners with eight equivalent Cu(1)Sn12 cuboctahedra, edges with eight equivalent Sn(2)Cu4Sn8 cuboctahedra, edges with sixteen equivalent Sn(1)Cu4Sn8 cuboctahedra, faces with four equivalent Sn(2)Cu4Sn8 cuboctahedra, faces with six equivalent Cu(1)Sn12 cuboctahedra, and faces with eight equivalent Sn(1)Cu4Sn8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   5.810
_cell_length_c   5.810
_cell_angle_alpha   134.649
_cell_angle_beta   134.649
_cell_angle_gamma   66.077
_symmetry_Int_Tables_number   1
_cell_volume   97.749
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Sn  Sn1  1  0.750  0.250  0.500  1.0
  Sn  Sn2  1  0.250  0.750  0.500  1.0
  Sn  Sn3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by Sn3.0Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded to four equivalent Sn(2) and eight equivalent Sn(1) atoms to form CuSn12 cuboctahedra that share corners with four equivalent Cu(1)Sn12 cuboctahedra, corners with eight equivalent Sn(2)Cu4Sn8 cuboctahedra, edges with eight equivalent Cu(1)Sn12 cuboctahedra, edges with sixteen equivalent Sn(1)Cu4Sn8 cuboctahedra, faces with four equivalent Cu(1)Sn12 cuboctahedra, faces with six equivalent Sn(2)Cu4Sn8 cuboctahedra, and faces with eight equivalent Sn(1)Cu4Sn8 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to four equivalent Cu(1), four equivalent Sn(1), and four equivalent Sn(2) atoms to form SnCu4Sn8 cuboctahedra that share corners with twelve equivalent Sn(1)Cu4Sn8 cuboctahedra, edges with eight equivalent Cu(1)Sn12 cuboctahedra, edges with eight equivalent Sn(1)Cu4Sn8 cuboctahedra, edges with eight equivalent Sn(2)Cu4Sn8 cuboctahedra, faces with four equivalent Cu(1)Sn12 cuboctahedra, faces with four equivalent Sn(2)Cu4Sn8 cuboctahedra, and faces with ten equivalent Sn(1)Cu4Sn8 cuboctahedra. In the second Sn site, Sn(2) is bonded to four equivalent Cu(1) and eight equivalent Sn(1) atoms to form SnCu4Sn8 cuboctahedra that share corners with four equivalent Sn(2)Cu4Sn8 cuboctahedra, corners with eight equivalent Cu(1)Sn12 cuboctahedra, edges with eight equivalent Sn(2)Cu4Sn8 cuboctahedra, edges with sixteen equivalent Sn(1)Cu4Sn8 cuboctahedra, faces with four equivalent Sn(2)Cu4Sn8 cuboctahedra, faces with six equivalent Cu(1)Sn12 cuboctahedra, and faces with eight equivalent Sn(1)Cu4Sn8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   5.810
_cell_length_c   5.810
_cell_angle_alpha   134.649
_cell_angle_beta   134.649
_cell_angle_gamma   66.077
_symmetry_Int_Tables_number   1
_cell_volume   97.749
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Sn  Sn1  1  0.750  0.250  0.500  1.0
  Sn  Sn2  1  0.250  0.750  0.500  1.0
  Sn  Sn3  1  0.500  0.500  0.000  1.0
[/CIF]
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