The material described by MgBi5 crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to six equivalent Bi(1) and six equivalent Bi(2) atoms to form MgBi12 cuboctahedra that share corners with eighteen equivalent Bi(1)Mg3Bi9 cuboctahedra, edges with six equivalent Mg(1)Bi12 cuboctahedra, faces with two equivalent Mg(1)Bi12 cuboctahedra, and faces with six equivalent Bi(1)Mg3Bi9 cuboctahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent Mg(1), three equivalent Bi(1), and six equivalent Bi(2) atoms to form distorted BiMg3Bi9 cuboctahedra that share corners with nine equivalent Mg(1)Bi12 cuboctahedra, corners with nine equivalent Bi(1)Mg3Bi9 cuboctahedra, edges with six equivalent Bi(1)Mg3Bi9 cuboctahedra, faces with three equivalent Mg(1)Bi12 cuboctahedra, and faces with five equivalent Bi(1)Mg3Bi9 cuboctahedra. In the second Bi site, Bi(2) is bonded in a 2-coordinate geometry to two equivalent Mg(1) and four equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_MgBi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.078
_cell_length_b   6.078
_cell_length_c   5.689
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   181.990
_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  0.500  1.0
  Bi  Bi1  1  0.667  0.333  0.500  1.0
  Bi  Bi2  1  0.308  0.000  0.000  1.0
  Bi  Bi3  1  0.692  0.692  0.000  1.0
  Bi  Bi4  1  0.000  0.308  0.000  1.0
  Bi  Bi5  1  0.333  0.667  0.500  1.0
[/CIF]
.
The material described by MgBi5 crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to six equivalent Bi(1) and six equivalent Bi(2) atoms to form MgBi12 cuboctahedra that share corners with eighteen equivalent Bi(1)Mg3Bi9 cuboctahedra, edges with six equivalent Mg(1)Bi12 cuboctahedra, faces with two equivalent Mg(1)Bi12 cuboctahedra, and faces with six equivalent Bi(1)Mg3Bi9 cuboctahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent Mg(1), three equivalent Bi(1), and six equivalent Bi(2) atoms to form distorted BiMg3Bi9 cuboctahedra that share corners with nine equivalent Mg(1)Bi12 cuboctahedra, corners with nine equivalent Bi(1)Mg3Bi9 cuboctahedra, edges with six equivalent Bi(1)Mg3Bi9 cuboctahedra, faces with three equivalent Mg(1)Bi12 cuboctahedra, and faces with five equivalent Bi(1)Mg3Bi9 cuboctahedra. In the second Bi site, Bi(2) is bonded in a 2-coordinate geometry to two equivalent Mg(1) and four equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_MgBi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.078
_cell_length_b   6.078
_cell_length_c   5.689
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   181.990
_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  0.500  1.0
  Bi  Bi1  1  0.667  0.333  0.500  1.0
  Bi  Bi2  1  0.308  0.000  0.000  1.0
  Bi  Bi3  1  0.692  0.692  0.000  1.0
  Bi  Bi4  1  0.000  0.308  0.000  1.0
  Bi  Bi5  1  0.333  0.667  0.500  1.0
[/CIF]
.