The material structure described by Mg14GaSb 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 MgMg12 cuboctahedra that share corners with four equivalent Sb(1)Mg10Ga2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Ga(1)Mg10Sb2 cuboctahedra, and faces with four equivalent Mg(4)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 four equivalent Ga(1)Mg10Sb2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Sb(1)Mg10Ga2 cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), two equivalent Ga(1), and two equivalent Sb(1) atoms. In the fourth Mg site, Mg(4) is bonded 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 to form MgMg12 cuboctahedra that share corners with four equivalent Ga(1)Mg10Sb2 cuboctahedra, corners with four equivalent Sb(1)Mg10Ga2 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, and faces with two equivalent Mg(4)Mg12 cuboctahedra. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Ga(1), and one Sb(1) atom. In the sixth Mg site, Mg(6) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Ga(1) atom. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one Sb(1) atom. Ga(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Sb(1) atoms to form distorted GaMg10Sb2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Ga(1)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Sb(1)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, and faces with two equivalent Sb(1)Mg10Ga2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Ga(1) atoms to form distorted SbMg10Ga2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Sb(1)Mg10Ga2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Ga(1)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, and faces with two equivalent Ga(1)Mg10Sb2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg14GaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.297
_cell_length_b   6.603
_cell_length_c   10.286
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.624
_symmetry_Int_Tables_number   1
_cell_volume   364.208
_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  0.171  0.336  0.625  1.0
  Mg  Mg1  1  0.172  0.836  0.625  1.0
  Mg  Mg2  1  0.672  0.335  0.125  1.0
  Mg  Mg3  1  0.668  0.334  0.625  1.0
  Mg  Mg4  1  0.672  0.837  0.125  1.0
  Mg  Mg5  1  0.668  0.834  0.625  1.0
  Mg  Mg6  1  0.329  0.170  0.371  1.0
  Mg  Mg7  1  0.329  0.170  0.879  1.0
  Mg  Mg8  1  0.329  0.659  0.371  1.0
  Mg  Mg9  1  0.329  0.659  0.879  1.0
  Mg  Mg10  1  0.837  0.169  0.371  1.0
  Mg  Mg11  1  0.837  0.169  0.879  1.0
  Mg  Mg12  1  0.832  0.666  0.378  1.0
  Mg  Mg13  1  0.832  0.666  0.872  1.0
  Ga  Ga14  1  0.161  0.330  0.125  1.0
  Sb  Sb15  1  0.160  0.830  0.125  1.0
[/CIF]
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The material structure described by Mg14GaSb 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 MgMg12 cuboctahedra that share corners with four equivalent Sb(1)Mg10Ga2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Ga(1)Mg10Sb2 cuboctahedra, and faces with four equivalent Mg(4)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 four equivalent Ga(1)Mg10Sb2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Sb(1)Mg10Ga2 cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), two equivalent Ga(1), and two equivalent Sb(1) atoms. In the fourth Mg site, Mg(4) is bonded 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 to form MgMg12 cuboctahedra that share corners with four equivalent Ga(1)Mg10Sb2 cuboctahedra, corners with four equivalent Sb(1)Mg10Ga2 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, and faces with two equivalent Mg(4)Mg12 cuboctahedra. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Ga(1), and one Sb(1) atom. In the sixth Mg site, Mg(6) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Ga(1) atom. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one Sb(1) atom. Ga(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Sb(1) atoms to form distorted GaMg10Sb2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Ga(1)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Sb(1)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, and faces with two equivalent Sb(1)Mg10Ga2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Ga(1) atoms to form distorted SbMg10Ga2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Sb(1)Mg10Ga2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Ga(1)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, and faces with two equivalent Ga(1)Mg10Sb2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg14GaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.297
_cell_length_b   6.603
_cell_length_c   10.286
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.624
_symmetry_Int_Tables_number   1
_cell_volume   364.208
_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  0.171  0.336  0.625  1.0
  Mg  Mg1  1  0.172  0.836  0.625  1.0
  Mg  Mg2  1  0.672  0.335  0.125  1.0
  Mg  Mg3  1  0.668  0.334  0.625  1.0
  Mg  Mg4  1  0.672  0.837  0.125  1.0
  Mg  Mg5  1  0.668  0.834  0.625  1.0
  Mg  Mg6  1  0.329  0.170  0.371  1.0
  Mg  Mg7  1  0.329  0.170  0.879  1.0
  Mg  Mg8  1  0.329  0.659  0.371  1.0
  Mg  Mg9  1  0.329  0.659  0.879  1.0
  Mg  Mg10  1  0.837  0.169  0.371  1.0
  Mg  Mg11  1  0.837  0.169  0.879  1.0
  Mg  Mg12  1  0.832  0.666  0.378  1.0
  Mg  Mg13  1  0.832  0.666  0.872  1.0
  Ga  Ga14  1  0.161  0.330  0.125  1.0
  Sb  Sb15  1  0.160  0.830  0.125  1.0
[/CIF]
.