The material structure described by Mg14FeB crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Fe cuboctahedra, faces with two equivalent Mg(6)Mg11Fe cuboctahedra, and faces with two equivalent Mg(2)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, and faces with six equivalent Mg(6)Mg11Fe cuboctahedra. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent Mg(6), two equivalent Mg(7), two equivalent Fe(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), two equivalent Mg(6), two equivalent Mg(7), one Fe(1), and one B(1) atom. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Fe(1) atom to form distorted MgMg11Fe cuboctahedra that share corners with six equivalent Mg(6)Mg11Fe cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra,  a faceface with one Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(6)Mg11Fe cuboctahedra, and faces with three equivalent Mg(2)Mg12 cuboctahedra. In the seventh Mg site, Mg(7) is bonded in a 12-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), four equivalent Mg(5), and one B(1) atom. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Mg(6), four equivalent Mg(3), and four equivalent Mg(5) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Mg(3), two equivalent Mg(7), and four equivalent Mg(5) atoms. is represented by the CIF card [CIF]
data_Mg14FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.396
_cell_length_c   9.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.296
_symmetry_Int_Tables_number   1
_cell_volume   330.388
_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  0.181  0.341  0.625  1.0
  Mg  Mg1  1  0.172  0.836  0.625  1.0
  Mg  Mg2  1  0.750  0.381  0.125  1.0
  Mg  Mg3  1  0.663  0.329  0.625  1.0
  Mg  Mg4  1  0.750  0.870  0.125  1.0
  Mg  Mg5  1  0.663  0.834  0.625  1.0
  Mg  Mg6  1  0.306  0.138  0.325  1.0
  Mg  Mg7  1  0.306  0.138  0.925  1.0
  Mg  Mg8  1  0.306  0.669  0.325  1.0
  Mg  Mg9  1  0.306  0.669  0.925  1.0
  Mg  Mg10  1  0.837  0.168  0.374  1.0
  Mg  Mg11  1  0.837  0.168  0.876  1.0
  Mg  Mg12  1  0.812  0.656  0.375  1.0
  Mg  Mg13  1  0.812  0.656  0.875  1.0
  Fe  Fe14  1  0.179  0.339  0.125  1.0
  B  B15  1  0.119  0.809  0.125  1.0
[/CIF]
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The material structure described by Mg14FeB crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Fe cuboctahedra, faces with two equivalent Mg(6)Mg11Fe cuboctahedra, and faces with two equivalent Mg(2)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, and faces with six equivalent Mg(6)Mg11Fe cuboctahedra. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent Mg(6), two equivalent Mg(7), two equivalent Fe(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), two equivalent Mg(6), two equivalent Mg(7), one Fe(1), and one B(1) atom. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Fe(1) atom to form distorted MgMg11Fe cuboctahedra that share corners with six equivalent Mg(6)Mg11Fe cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra,  a faceface with one Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(6)Mg11Fe cuboctahedra, and faces with three equivalent Mg(2)Mg12 cuboctahedra. In the seventh Mg site, Mg(7) is bonded in a 12-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), four equivalent Mg(5), and one B(1) atom. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Mg(6), four equivalent Mg(3), and four equivalent Mg(5) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Mg(3), two equivalent Mg(7), and four equivalent Mg(5) atoms. is represented by the CIF card [CIF]
data_Mg14FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.396
_cell_length_c   9.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.296
_symmetry_Int_Tables_number   1
_cell_volume   330.388
_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  0.181  0.341  0.625  1.0
  Mg  Mg1  1  0.172  0.836  0.625  1.0
  Mg  Mg2  1  0.750  0.381  0.125  1.0
  Mg  Mg3  1  0.663  0.329  0.625  1.0
  Mg  Mg4  1  0.750  0.870  0.125  1.0
  Mg  Mg5  1  0.663  0.834  0.625  1.0
  Mg  Mg6  1  0.306  0.138  0.325  1.0
  Mg  Mg7  1  0.306  0.138  0.925  1.0
  Mg  Mg8  1  0.306  0.669  0.325  1.0
  Mg  Mg9  1  0.306  0.669  0.925  1.0
  Mg  Mg10  1  0.837  0.168  0.374  1.0
  Mg  Mg11  1  0.837  0.168  0.876  1.0
  Mg  Mg12  1  0.812  0.656  0.375  1.0
  Mg  Mg13  1  0.812  0.656  0.875  1.0
  Fe  Fe14  1  0.179  0.339  0.125  1.0
  B  B15  1  0.119  0.809  0.125  1.0
[/CIF]
.