The material described by Mg5Sn crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted water-like geometry to four equivalent Mg(2) and two equivalent Sn(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Sn(1) atoms to form distorted MgMg9Sn3 cuboctahedra that share corners with nine equivalent Mg(2)Mg9Sn3 cuboctahedra, corners with nine equivalent Sn(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg9Sn3 cuboctahedra, faces with three equivalent Sn(1)Mg12 cuboctahedra, and faces with five equivalent Mg(2)Mg9Sn3 cuboctahedra. Sn(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form SnMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Mg9Sn3 cuboctahedra, edges with six equivalent Sn(1)Mg12 cuboctahedra, faces with two equivalent Sn(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Mg9Sn3 cuboctahedra. is represented by the CIF card [CIF]
data_Mg5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   5.594
_cell_length_c   5.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   136.316
_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  0.335  0.000  1.0
  Mg  Mg1  1  0.665  0.665  0.000  1.0
  Mg  Mg2  1  0.335  0.000  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.500  1.0
  Mg  Mg4  1  0.333  0.667  0.500  1.0
  Sn  Sn5  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Mg5Sn crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted water-like geometry to four equivalent Mg(2) and two equivalent Sn(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Sn(1) atoms to form distorted MgMg9Sn3 cuboctahedra that share corners with nine equivalent Mg(2)Mg9Sn3 cuboctahedra, corners with nine equivalent Sn(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg9Sn3 cuboctahedra, faces with three equivalent Sn(1)Mg12 cuboctahedra, and faces with five equivalent Mg(2)Mg9Sn3 cuboctahedra. Sn(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form SnMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Mg9Sn3 cuboctahedra, edges with six equivalent Sn(1)Mg12 cuboctahedra, faces with two equivalent Sn(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Mg9Sn3 cuboctahedra. is represented by the CIF card [CIF]
data_Mg5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   5.594
_cell_length_c   5.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   136.316
_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  0.335  0.000  1.0
  Mg  Mg1  1  0.665  0.665  0.000  1.0
  Mg  Mg2  1  0.335  0.000  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.500  1.0
  Mg  Mg4  1  0.333  0.667  0.500  1.0
  Sn  Sn5  1  0.000  0.000  0.500  1.0
[/CIF]
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