The material described by Mg6YBi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Y(1), and two equivalent Bi(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Y(1) atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent Y(1)Mg10Bi2 cuboctahedra, corners with six equivalent Mg(2)Y2Mg10 cuboctahedra, edges with two equivalent Y(1)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Y(1)Mg10Bi2 cuboctahedra, and faces with six equivalent Bi(1)Y2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Y(1), and two equivalent Bi(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Bi(1) atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Y2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg10Bi2 cuboctahedra, edges with two equivalent Bi(1)Y2Mg10 cuboctahedra, edges with four equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Bi(1)Y2Mg10 cuboctahedra, and faces with six equivalent Y(1)Mg10Bi2 cuboctahedra. Y(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Bi(1) atoms to form distorted YMg10Bi2 cuboctahedra that share corners with four equivalent Mg(2)Y2Mg10 cuboctahedra, corners with six equivalent Y(1)Mg10Bi2 cuboctahedra, edges with two equivalent Mg(2)Y2Mg10 cuboctahedra, edges with four equivalent Bi(1)Y2Mg10 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Y(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Y2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg10Bi2 cuboctahedra. Bi(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Y(1) atoms to form BiY2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Y2Mg10 cuboctahedra, edges with two equivalent Mg(4)Mg10Bi2 cuboctahedra, edges with four equivalent Y(1)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Y(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Y2Mg10 cuboctahedra, and faces with six equivalent Mg(2)Y2Mg10 cuboctahedra. is represented by the CIF file [CIF]
data_YMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   6.670
_cell_length_c   6.670
_cell_angle_alpha   118.409
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.748
_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
  Bi  Bi0  1  0.500  0.335  0.665  1.0
  Mg  Mg1  1  1.000  0.683  0.842  1.0
  Mg  Mg2  1  0.000  0.158  0.317  1.0
  Mg  Mg3  1  0.000  0.664  0.336  1.0
  Mg  Mg4  1  0.500  0.817  0.657  1.0
  Mg  Mg5  1  0.500  0.343  0.183  1.0
  Mg  Mg6  1  0.500  0.831  0.169  1.0
  Y  Y7  1  0.000  0.168  0.832  1.0
[/CIF]
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The material described by Mg6YBi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Y(1), and two equivalent Bi(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Y(1) atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent Y(1)Mg10Bi2 cuboctahedra, corners with six equivalent Mg(2)Y2Mg10 cuboctahedra, edges with two equivalent Y(1)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Y(1)Mg10Bi2 cuboctahedra, and faces with six equivalent Bi(1)Y2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Y(1), and two equivalent Bi(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Bi(1) atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Y2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg10Bi2 cuboctahedra, edges with two equivalent Bi(1)Y2Mg10 cuboctahedra, edges with four equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Bi(1)Y2Mg10 cuboctahedra, and faces with six equivalent Y(1)Mg10Bi2 cuboctahedra. Y(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Bi(1) atoms to form distorted YMg10Bi2 cuboctahedra that share corners with four equivalent Mg(2)Y2Mg10 cuboctahedra, corners with six equivalent Y(1)Mg10Bi2 cuboctahedra, edges with two equivalent Mg(2)Y2Mg10 cuboctahedra, edges with four equivalent Bi(1)Y2Mg10 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Y(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Y2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg10Bi2 cuboctahedra. Bi(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Y(1) atoms to form BiY2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Y2Mg10 cuboctahedra, edges with two equivalent Mg(4)Mg10Bi2 cuboctahedra, edges with four equivalent Y(1)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Y(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Y2Mg10 cuboctahedra, and faces with six equivalent Mg(2)Y2Mg10 cuboctahedra. is represented by the CIF file [CIF]
data_YMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   6.670
_cell_length_c   6.670
_cell_angle_alpha   118.409
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.748
_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
  Bi  Bi0  1  0.500  0.335  0.665  1.0
  Mg  Mg1  1  1.000  0.683  0.842  1.0
  Mg  Mg2  1  0.000  0.158  0.317  1.0
  Mg  Mg3  1  0.000  0.664  0.336  1.0
  Mg  Mg4  1  0.500  0.817  0.657  1.0
  Mg  Mg5  1  0.500  0.343  0.183  1.0
  Mg  Mg6  1  0.500  0.831  0.169  1.0
  Y  Y7  1  0.000  0.168  0.832  1.0
[/CIF]
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