The material described by Mg6FeBi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Bi(1) atoms to form distorted MgMg8Fe2Bi2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Bi2 cuboctahedra, corners with four equivalent Bi(1)Mg10Fe2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, edges with two equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, edges with two equivalent Fe(1)Mg10Bi2 cuboctahedra, edges with two equivalent Bi(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Fe(1), and two equivalent Bi(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to four equivalent Mg(1) and two equivalent Fe(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to four equivalent Mg(1) and two equivalent Bi(1) atoms. Fe(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Bi(1) atoms to form FeMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10Bi2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, edges with two equivalent Bi(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, faces with two equivalent Fe(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra. Bi(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Fe(1) atoms to form BiMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, edges with two equivalent Fe(1)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, faces with two equivalent Fe(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6FeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.911
_cell_length_b   6.296
_cell_length_c   6.296
_cell_angle_alpha   118.920
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.376
_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  0.667  0.333  1.0
  Fe  Fe1  1  0.500  0.165  0.835  1.0
  Mg  Mg2  1  0.500  0.169  0.338  1.0
  Mg  Mg3  1  0.500  0.662  0.831  1.0
  Mg  Mg4  1  1.000  0.311  0.139  1.0
  Mg  Mg5  1  1.000  0.861  0.689  1.0
  Mg  Mg6  1  0.000  0.323  0.677  1.0
  Mg  Mg7  1  0.000  0.841  0.159  1.0
[/CIF]
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The material described by Mg6FeBi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Bi(1) atoms to form distorted MgMg8Fe2Bi2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Bi2 cuboctahedra, corners with four equivalent Bi(1)Mg10Fe2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, edges with two equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, edges with two equivalent Fe(1)Mg10Bi2 cuboctahedra, edges with two equivalent Bi(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Fe(1), and two equivalent Bi(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to four equivalent Mg(1) and two equivalent Fe(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to four equivalent Mg(1) and two equivalent Bi(1) atoms. Fe(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Bi(1) atoms to form FeMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10Bi2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, edges with two equivalent Bi(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, faces with two equivalent Fe(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra. Bi(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Fe(1) atoms to form BiMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, edges with two equivalent Fe(1)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra, faces with two equivalent Fe(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Bi2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6FeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.911
_cell_length_b   6.296
_cell_length_c   6.296
_cell_angle_alpha   118.920
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.376
_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  0.667  0.333  1.0
  Fe  Fe1  1  0.500  0.165  0.835  1.0
  Mg  Mg2  1  0.500  0.169  0.338  1.0
  Mg  Mg3  1  0.500  0.662  0.831  1.0
  Mg  Mg4  1  1.000  0.311  0.139  1.0
  Mg  Mg5  1  1.000  0.861  0.689  1.0
  Mg  Mg6  1  0.000  0.323  0.677  1.0
  Mg  Mg7  1  0.000  0.841  0.159  1.0
[/CIF]
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