The material structure described by MgIn5 crystallizes in the hexagonal P-6m2 space group. Mg(1) is bonded to six equivalent In(1) atoms to form distorted MgIn6 cuboctahedra that share corners with twelve equivalent In(2)In12 cuboctahedra, edges with six equivalent Mg(1)In6 cuboctahedra, and faces with two equivalent In(2)In12 cuboctahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to three equivalent Mg(1) and three equivalent In(2) atoms to form distorted InMg3In3 cuboctahedra that share corners with six equivalent In(2)In12 cuboctahedra, corners with six equivalent In(3)In12 cuboctahedra, corners with six equivalent In(1)Mg3In3 cuboctahedra, edges with six equivalent In(2)In12 cuboctahedra, edges with six equivalent In(1)Mg3In3 cuboctahedra,  a faceface with one In(3)In12 cuboctahedra, and  a faceface with one In(1)Mg3In3 cuboctahedra. In the second In site, In(2) is bonded to three equivalent In(1), three equivalent In(3), and six equivalent In(2) atoms to form InIn12 cuboctahedra that share corners with six equivalent Mg(1)In6 cuboctahedra, corners with six equivalent In(1)Mg3In3 cuboctahedra, corners with twelve equivalent In(2)In12 cuboctahedra, edges with six equivalent In(2)In12 cuboctahedra, edges with six equivalent In(3)In12 cuboctahedra, edges with six equivalent In(1)Mg3In3 cuboctahedra,  a faceface with one Mg(1)In6 cuboctahedra, faces with six equivalent In(3)In12 cuboctahedra, and faces with seven equivalent In(2)In12 cuboctahedra. In the third In site, In(3) is bonded to six equivalent In(2) and six equivalent In(3) atoms to form InIn12 cuboctahedra that share corners with six equivalent In(3)In12 cuboctahedra, corners with twelve equivalent In(1)Mg3In3 cuboctahedra, edges with six equivalent In(3)In12 cuboctahedra, edges with twelve equivalent In(2)In12 cuboctahedra, faces with two equivalent In(1)Mg3In3 cuboctahedra, faces with six equivalent In(3)In12 cuboctahedra, and faces with twelve equivalent In(2)In12 cuboctahedra. is represented by the CIF card [CIF]
data_MgIn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.299
_cell_length_b   3.299
_cell_length_c   16.175
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   152.445
_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  0.833  1.0
  In  In1  1  0.000  0.000  0.989  1.0
  In  In2  1  0.667  0.333  0.156  1.0
  In  In3  1  0.000  0.000  0.333  1.0
  In  In4  1  0.667  0.333  0.511  1.0
  In  In5  1  0.000  0.000  0.678  1.0
[/CIF]
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The material structure described by MgIn5 crystallizes in the hexagonal P-6m2 space group. Mg(1) is bonded to six equivalent In(1) atoms to form distorted MgIn6 cuboctahedra that share corners with twelve equivalent In(2)In12 cuboctahedra, edges with six equivalent Mg(1)In6 cuboctahedra, and faces with two equivalent In(2)In12 cuboctahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to three equivalent Mg(1) and three equivalent In(2) atoms to form distorted InMg3In3 cuboctahedra that share corners with six equivalent In(2)In12 cuboctahedra, corners with six equivalent In(3)In12 cuboctahedra, corners with six equivalent In(1)Mg3In3 cuboctahedra, edges with six equivalent In(2)In12 cuboctahedra, edges with six equivalent In(1)Mg3In3 cuboctahedra,  a faceface with one In(3)In12 cuboctahedra, and  a faceface with one In(1)Mg3In3 cuboctahedra. In the second In site, In(2) is bonded to three equivalent In(1), three equivalent In(3), and six equivalent In(2) atoms to form InIn12 cuboctahedra that share corners with six equivalent Mg(1)In6 cuboctahedra, corners with six equivalent In(1)Mg3In3 cuboctahedra, corners with twelve equivalent In(2)In12 cuboctahedra, edges with six equivalent In(2)In12 cuboctahedra, edges with six equivalent In(3)In12 cuboctahedra, edges with six equivalent In(1)Mg3In3 cuboctahedra,  a faceface with one Mg(1)In6 cuboctahedra, faces with six equivalent In(3)In12 cuboctahedra, and faces with seven equivalent In(2)In12 cuboctahedra. In the third In site, In(3) is bonded to six equivalent In(2) and six equivalent In(3) atoms to form InIn12 cuboctahedra that share corners with six equivalent In(3)In12 cuboctahedra, corners with twelve equivalent In(1)Mg3In3 cuboctahedra, edges with six equivalent In(3)In12 cuboctahedra, edges with twelve equivalent In(2)In12 cuboctahedra, faces with two equivalent In(1)Mg3In3 cuboctahedra, faces with six equivalent In(3)In12 cuboctahedra, and faces with twelve equivalent In(2)In12 cuboctahedra. is represented by the CIF card [CIF]
data_MgIn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.299
_cell_length_b   3.299
_cell_length_c   16.175
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   152.445
_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  0.833  1.0
  In  In1  1  0.000  0.000  0.989  1.0
  In  In2  1  0.667  0.333  0.156  1.0
  In  In3  1  0.000  0.000  0.333  1.0
  In  In4  1  0.667  0.333  0.511  1.0
  In  In5  1  0.000  0.000  0.678  1.0
[/CIF]
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