The material structure described by Mg14CuB crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(6), and four equivalent Mg(4) atoms. 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 distorted MgMg12 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(7)Mg11B cuboctahedra, faces with two equivalent Mg(7)Mg11B cuboctahedra, and faces with six equivalent Mg(6)Mg11Cu cuboctahedra. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent Mg(6), two equivalent Mg(7), one Cu(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), 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(2), two equivalent Mg(6), two equivalent Mg(7), one Cu(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 Cu(1) atom to form distorted MgMg11Cu cuboctahedra that share corners with four equivalent Mg(7)Mg11B cuboctahedra, corners with six equivalent Mg(6)Mg11Cu cuboctahedra, edges with two equivalent Mg(7)Mg11B cuboctahedra, faces with two equivalent Mg(7)Mg11B cuboctahedra, faces with two equivalent Mg(6)Mg11Cu cuboctahedra, and faces with three equivalent Mg(2)Mg12 cuboctahedra. In the seventh Mg site, Mg(7) is bonded 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 to form distorted MgMg11B cuboctahedra that share corners with four equivalent Mg(6)Mg11Cu cuboctahedra, corners with six equivalent Mg(7)Mg11B cuboctahedra, edges with two equivalent Mg(6)Mg11Cu cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra,  a faceface with one Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(7)Mg11B cuboctahedra, and faces with two equivalent Mg(6)Mg11Cu cuboctahedra. Cu(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), two equivalent Mg(6), 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 file [CIF]
data_Mg14CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.219
_cell_length_b   6.273
_cell_length_c   9.986
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.287
_symmetry_Int_Tables_number   1
_cell_volume   336.413
_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  0.175  0.338  0.625  1.0
  Mg  Mg1  1  0.174  0.837  0.625  1.0
  Mg  Mg2  1  0.755  0.383  0.125  1.0
  Mg  Mg3  1  0.661  0.332  0.625  1.0
  Mg  Mg4  1  0.755  0.872  0.125  1.0
  Mg  Mg5  1  0.661  0.829  0.625  1.0
  Mg  Mg6  1  0.310  0.145  0.318  1.0
  Mg  Mg7  1  0.310  0.145  0.932  1.0
  Mg  Mg8  1  0.310  0.666  0.318  1.0
  Mg  Mg9  1  0.310  0.666  0.932  1.0
  Mg  Mg10  1  0.829  0.165  0.377  1.0
  Mg  Mg11  1  0.829  0.165  0.873  1.0
  Mg  Mg12  1  0.826  0.663  0.374  1.0
  Mg  Mg13  1  0.826  0.663  0.876  1.0
  Cu  Cu14  1  0.146  0.323  0.125  1.0
  B  B15  1  0.120  0.810  0.125  1.0
[/CIF]
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The material structure described by Mg14CuB crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(6), and four equivalent Mg(4) atoms. 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 distorted MgMg12 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(7)Mg11B cuboctahedra, faces with two equivalent Mg(7)Mg11B cuboctahedra, and faces with six equivalent Mg(6)Mg11Cu cuboctahedra. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent Mg(6), two equivalent Mg(7), one Cu(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), 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(2), two equivalent Mg(6), two equivalent Mg(7), one Cu(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 Cu(1) atom to form distorted MgMg11Cu cuboctahedra that share corners with four equivalent Mg(7)Mg11B cuboctahedra, corners with six equivalent Mg(6)Mg11Cu cuboctahedra, edges with two equivalent Mg(7)Mg11B cuboctahedra, faces with two equivalent Mg(7)Mg11B cuboctahedra, faces with two equivalent Mg(6)Mg11Cu cuboctahedra, and faces with three equivalent Mg(2)Mg12 cuboctahedra. In the seventh Mg site, Mg(7) is bonded 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 to form distorted MgMg11B cuboctahedra that share corners with four equivalent Mg(6)Mg11Cu cuboctahedra, corners with six equivalent Mg(7)Mg11B cuboctahedra, edges with two equivalent Mg(6)Mg11Cu cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra,  a faceface with one Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(7)Mg11B cuboctahedra, and faces with two equivalent Mg(6)Mg11Cu cuboctahedra. Cu(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), two equivalent Mg(6), 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 file [CIF]
data_Mg14CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.219
_cell_length_b   6.273
_cell_length_c   9.986
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.287
_symmetry_Int_Tables_number   1
_cell_volume   336.413
_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  0.175  0.338  0.625  1.0
  Mg  Mg1  1  0.174  0.837  0.625  1.0
  Mg  Mg2  1  0.755  0.383  0.125  1.0
  Mg  Mg3  1  0.661  0.332  0.625  1.0
  Mg  Mg4  1  0.755  0.872  0.125  1.0
  Mg  Mg5  1  0.661  0.829  0.625  1.0
  Mg  Mg6  1  0.310  0.145  0.318  1.0
  Mg  Mg7  1  0.310  0.145  0.932  1.0
  Mg  Mg8  1  0.310  0.666  0.318  1.0
  Mg  Mg9  1  0.310  0.666  0.932  1.0
  Mg  Mg10  1  0.829  0.165  0.377  1.0
  Mg  Mg11  1  0.829  0.165  0.873  1.0
  Mg  Mg12  1  0.826  0.663  0.374  1.0
  Mg  Mg13  1  0.826  0.663  0.876  1.0
  Cu  Cu14  1  0.146  0.323  0.125  1.0
  B  B15  1  0.120  0.810  0.125  1.0
[/CIF]
.