The material structure described by MgSn3 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to two equivalent Mg(1), two equivalent Sn(1), four equivalent Sn(2), and four equivalent Sn(3) atoms to form distorted MgMg2Sn10 cuboctahedra that share corners with ten equivalent Mg(1)Mg2Sn10 cuboctahedra, edges with two equivalent Mg(1)Mg2Sn10 cuboctahedra, edges with four equivalent Sn(1)Mg2Sn10 cuboctahedra, edges with eight equivalent Sn(2)Mg4Sn8 cuboctahedra, faces with four equivalent Mg(1)Mg2Sn10 cuboctahedra, faces with four equivalent Sn(2)Mg4Sn8 cuboctahedra, and faces with eight equivalent Sn(1)Mg2Sn10 cuboctahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Mg(1), two equivalent Sn(1), four equivalent Sn(2), and four equivalent Sn(3) atoms to form distorted SnMg2Sn10 cuboctahedra that share corners with eight equivalent Sn(2)Mg4Sn8 cuboctahedra, corners with ten equivalent Sn(1)Mg2Sn10 cuboctahedra, edges with two equivalent Sn(1)Mg2Sn10 cuboctahedra, edges with four equivalent Mg(1)Mg2Sn10 cuboctahedra, edges with four equivalent Sn(2)Mg4Sn8 cuboctahedra, faces with four equivalent Sn(1)Mg2Sn10 cuboctahedra, faces with four equivalent Sn(2)Mg4Sn8 cuboctahedra, and faces with eight equivalent Mg(1)Mg2Sn10 cuboctahedra. In the second Sn site, Sn(2) is bonded to four equivalent Mg(1), two equivalent Sn(2), two equivalent Sn(3), and four equivalent Sn(1) atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with eight equivalent Sn(1)Mg2Sn10 cuboctahedra, corners with ten equivalent Sn(2)Mg4Sn8 cuboctahedra, edges with two equivalent Sn(2)Mg4Sn8 cuboctahedra, edges with four equivalent Sn(1)Mg2Sn10 cuboctahedra, edges with eight equivalent Mg(1)Mg2Sn10 cuboctahedra, faces with four equivalent Mg(1)Mg2Sn10 cuboctahedra, faces with four equivalent Sn(1)Mg2Sn10 cuboctahedra, and faces with four equivalent Sn(2)Mg4Sn8 cuboctahedra. In the third Sn site, Sn(3) is bonded in a 4-coordinate geometry to four equivalent Mg(1), two equivalent Sn(2), and four equivalent Sn(1) atoms. is represented by the CIF file [CIF]
data_MgSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.339
_cell_length_b   5.586
_cell_length_c   5.602
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   104.486
_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  0.336  0.500  1.0
  Sn  Sn1  1  0.000  0.006  0.000  1.0
  Sn  Sn2  1  0.500  0.494  0.000  1.0
  Sn  Sn3  1  0.500  0.830  0.500  1.0
[/CIF]
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The material structure described by MgSn3 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to two equivalent Mg(1), two equivalent Sn(1), four equivalent Sn(2), and four equivalent Sn(3) atoms to form distorted MgMg2Sn10 cuboctahedra that share corners with ten equivalent Mg(1)Mg2Sn10 cuboctahedra, edges with two equivalent Mg(1)Mg2Sn10 cuboctahedra, edges with four equivalent Sn(1)Mg2Sn10 cuboctahedra, edges with eight equivalent Sn(2)Mg4Sn8 cuboctahedra, faces with four equivalent Mg(1)Mg2Sn10 cuboctahedra, faces with four equivalent Sn(2)Mg4Sn8 cuboctahedra, and faces with eight equivalent Sn(1)Mg2Sn10 cuboctahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Mg(1), two equivalent Sn(1), four equivalent Sn(2), and four equivalent Sn(3) atoms to form distorted SnMg2Sn10 cuboctahedra that share corners with eight equivalent Sn(2)Mg4Sn8 cuboctahedra, corners with ten equivalent Sn(1)Mg2Sn10 cuboctahedra, edges with two equivalent Sn(1)Mg2Sn10 cuboctahedra, edges with four equivalent Mg(1)Mg2Sn10 cuboctahedra, edges with four equivalent Sn(2)Mg4Sn8 cuboctahedra, faces with four equivalent Sn(1)Mg2Sn10 cuboctahedra, faces with four equivalent Sn(2)Mg4Sn8 cuboctahedra, and faces with eight equivalent Mg(1)Mg2Sn10 cuboctahedra. In the second Sn site, Sn(2) is bonded to four equivalent Mg(1), two equivalent Sn(2), two equivalent Sn(3), and four equivalent Sn(1) atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with eight equivalent Sn(1)Mg2Sn10 cuboctahedra, corners with ten equivalent Sn(2)Mg4Sn8 cuboctahedra, edges with two equivalent Sn(2)Mg4Sn8 cuboctahedra, edges with four equivalent Sn(1)Mg2Sn10 cuboctahedra, edges with eight equivalent Mg(1)Mg2Sn10 cuboctahedra, faces with four equivalent Mg(1)Mg2Sn10 cuboctahedra, faces with four equivalent Sn(1)Mg2Sn10 cuboctahedra, and faces with four equivalent Sn(2)Mg4Sn8 cuboctahedra. In the third Sn site, Sn(3) is bonded in a 4-coordinate geometry to four equivalent Mg(1), two equivalent Sn(2), and four equivalent Sn(1) atoms. is represented by the CIF file [CIF]
data_MgSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.339
_cell_length_b   5.586
_cell_length_c   5.602
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   104.486
_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  0.336  0.500  1.0
  Sn  Sn1  1  0.000  0.006  0.000  1.0
  Sn  Sn2  1  0.500  0.494  0.000  1.0
  Sn  Sn3  1  0.500  0.830  0.500  1.0
[/CIF]
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