The material structure described by Mg3Sn crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg3Sn3 cuboctahedra, corners with twelve equivalent Sn(1)Mg6 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(2)Mg3Sn3 cuboctahedra, faces with two equivalent Sn(1)Mg6 cuboctahedra, and faces with six equivalent Mg(1)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1) and three equivalent Sn(1) atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg3Sn3 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg3Sn3 cuboctahedra, and faces with two equivalent Mg(2)Mg3Sn3 cuboctahedra. Sn(1) is bonded to six equivalent Mg(2) atoms to form distorted SnMg6 cuboctahedra that share corners with twelve equivalent Mg(1)Mg12 cuboctahedra, edges with six equivalent Sn(1)Mg6 cuboctahedra, and faces with two equivalent Mg(1)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_Mg3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.327
_cell_length_b   3.327
_cell_length_c   9.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   95.742
_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  0.667  0.333  0.000  1.0
  Mg  Mg1  1  0.000  0.000  0.751  1.0
  Mg  Mg2  1  0.000  0.000  0.249  1.0
  Sn  Sn3  1  0.667  0.333  0.500  1.0
[/CIF]
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The material structure described by Mg3Sn crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg3Sn3 cuboctahedra, corners with twelve equivalent Sn(1)Mg6 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(2)Mg3Sn3 cuboctahedra, faces with two equivalent Sn(1)Mg6 cuboctahedra, and faces with six equivalent Mg(1)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1) and three equivalent Sn(1) atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg3Sn3 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg3Sn3 cuboctahedra, and faces with two equivalent Mg(2)Mg3Sn3 cuboctahedra. Sn(1) is bonded to six equivalent Mg(2) atoms to form distorted SnMg6 cuboctahedra that share corners with twelve equivalent Mg(1)Mg12 cuboctahedra, edges with six equivalent Sn(1)Mg6 cuboctahedra, and faces with two equivalent Mg(1)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_Mg3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.327
_cell_length_b   3.327
_cell_length_c   9.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   95.742
_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  0.667  0.333  0.000  1.0
  Mg  Mg1  1  0.000  0.000  0.751  1.0
  Mg  Mg2  1  0.000  0.000  0.249  1.0
  Sn  Sn3  1  0.667  0.333  0.500  1.0
[/CIF]
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