The material described by MgSn5 crystallizes in the hexagonal P-6m2 space group. Mg(1) is bonded to six equivalent Sn(1) atoms to form distorted MgSn6 cuboctahedra that share corners with twelve equivalent Sn(2)Sn12 cuboctahedra, edges with six equivalent Mg(1)Sn6 cuboctahedra, and faces with two equivalent Sn(2)Sn12 cuboctahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to three equivalent Mg(1) and three equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded to three equivalent Sn(1), three equivalent Sn(3), and six equivalent Sn(2) atoms to form distorted SnSn12 cuboctahedra that share corners with six equivalent Mg(1)Sn6 cuboctahedra, corners with twelve equivalent Sn(2)Sn12 cuboctahedra, edges with six equivalent Sn(2)Sn12 cuboctahedra, edges with six equivalent Sn(3)Sn12 cuboctahedra,  a faceface with one Mg(1)Sn6 cuboctahedra, faces with six equivalent Sn(3)Sn12 cuboctahedra, and faces with seven equivalent Sn(2)Sn12 cuboctahedra. In the third Sn site, Sn(3) is bonded to six equivalent Sn(2) and six equivalent Sn(3) atoms to form a mixture of corner, face, and edge-sharing SnSn12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.320
_cell_length_b   3.320
_cell_length_c   16.889
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   161.234
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Sn  Sn1  1  0.667  0.333  0.844  1.0
  Sn  Sn2  1  0.000  0.000  0.670  1.0
  Sn  Sn3  1  0.667  0.333  0.500  1.0
  Sn  Sn4  1  0.000  0.000  0.330  1.0
  Sn  Sn5  1  0.667  0.333  0.156  1.0
[/CIF]
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The material described by MgSn5 crystallizes in the hexagonal P-6m2 space group. Mg(1) is bonded to six equivalent Sn(1) atoms to form distorted MgSn6 cuboctahedra that share corners with twelve equivalent Sn(2)Sn12 cuboctahedra, edges with six equivalent Mg(1)Sn6 cuboctahedra, and faces with two equivalent Sn(2)Sn12 cuboctahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to three equivalent Mg(1) and three equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded to three equivalent Sn(1), three equivalent Sn(3), and six equivalent Sn(2) atoms to form distorted SnSn12 cuboctahedra that share corners with six equivalent Mg(1)Sn6 cuboctahedra, corners with twelve equivalent Sn(2)Sn12 cuboctahedra, edges with six equivalent Sn(2)Sn12 cuboctahedra, edges with six equivalent Sn(3)Sn12 cuboctahedra,  a faceface with one Mg(1)Sn6 cuboctahedra, faces with six equivalent Sn(3)Sn12 cuboctahedra, and faces with seven equivalent Sn(2)Sn12 cuboctahedra. In the third Sn site, Sn(3) is bonded to six equivalent Sn(2) and six equivalent Sn(3) atoms to form a mixture of corner, face, and edge-sharing SnSn12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.320
_cell_length_b   3.320
_cell_length_c   16.889
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   161.234
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Sn  Sn1  1  0.667  0.333  0.844  1.0
  Sn  Sn2  1  0.000  0.000  0.670  1.0
  Sn  Sn3  1  0.667  0.333  0.500  1.0
  Sn  Sn4  1  0.000  0.000  0.330  1.0
  Sn  Sn5  1  0.667  0.333  0.156  1.0
[/CIF]
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