The material structure described by Mg14SiSb crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Si(1) atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Si2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with two equivalent Si(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Si2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10SiSb cuboctahedra, faces with two equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Si(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg10Si2 cuboctahedra, and faces with ten equivalent Mg(3)Mg10SiSb cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Si(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Si2 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10SiSb cuboctahedra, faces with two equivalent Mg(1)Mg10Si2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)Mg10Sb2 cuboctahedra, and faces with ten equivalent Mg(3)Mg10SiSb cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Si(1), and one Sb(1) atom to form distorted MgMg10SiSb cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with fourteen equivalent Mg(3)Mg10SiSb cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Si(1)Mg12 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg10Si2 cuboctahedra, edges with four equivalent Mg(3)Mg10SiSb cuboctahedra,  a faceface with one Si(1)Mg12 cuboctahedra,  a faceface with one Sb(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with five equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with five equivalent Mg(1)Mg10Si2 cuboctahedra, and faces with six equivalent Mg(3)Mg10SiSb cuboctahedra. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, corners with twelve equivalent Mg(3)Mg10SiSb cuboctahedra, edges with six equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with six equivalent Mg(1)Mg10Si2 cuboctahedra, edges with six equivalent Mg(3)Mg10SiSb cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with three equivalent Mg(1)Mg10Si2 cuboctahedra, faces with three equivalent Si(1)Mg12 cuboctahedra, faces with three equivalent Sb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(3)Mg10SiSb cuboctahedra. Si(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form SiMg12 cuboctahedra that share corners with six equivalent Si(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with six equivalent Mg(1)Mg10Si2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10SiSb cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Si2 cuboctahedra, faces with six equivalent Mg(3)Mg10SiSb cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Sb(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form SbMg12 cuboctahedra that share corners with six equivalent Sb(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Si2 cuboctahedra, edges with six equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10SiSb cuboctahedra, faces with two equivalent Si(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with six equivalent Mg(3)Mg10SiSb cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_Mg14SiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.330
_cell_length_b   6.330
_cell_length_c   10.219
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   354.658
_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  0.165  0.833  0.125  1.0
  Mg  Mg1  1  0.166  0.833  0.625  1.0
  Mg  Mg2  1  0.667  0.335  0.125  1.0
  Mg  Mg3  1  0.667  0.334  0.625  1.0
  Mg  Mg4  1  0.667  0.833  0.125  1.0
  Mg  Mg5  1  0.667  0.833  0.625  1.0
  Mg  Mg6  1  0.334  0.166  0.369  1.0
  Mg  Mg7  1  0.334  0.166  0.881  1.0
  Mg  Mg8  1  0.334  0.668  0.369  1.0
  Mg  Mg9  1  0.334  0.668  0.881  1.0
  Mg  Mg10  1  0.832  0.166  0.369  1.0
  Mg  Mg11  1  0.832  0.166  0.881  1.0
  Mg  Mg12  1  0.833  0.667  0.376  1.0
  Mg  Mg13  1  0.833  0.667  0.874  1.0
  Si  Si14  1  0.167  0.333  0.125  1.0
  Sb  Sb15  1  0.167  0.333  0.625  1.0
[/CIF]
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The material structure described by Mg14SiSb crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Si(1) atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Si2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with two equivalent Si(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Si2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10SiSb cuboctahedra, faces with two equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Si(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg10Si2 cuboctahedra, and faces with ten equivalent Mg(3)Mg10SiSb cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Si(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Si2 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10SiSb cuboctahedra, faces with two equivalent Mg(1)Mg10Si2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)Mg10Sb2 cuboctahedra, and faces with ten equivalent Mg(3)Mg10SiSb cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Si(1), and one Sb(1) atom to form distorted MgMg10SiSb cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with fourteen equivalent Mg(3)Mg10SiSb cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Si(1)Mg12 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg10Si2 cuboctahedra, edges with four equivalent Mg(3)Mg10SiSb cuboctahedra,  a faceface with one Si(1)Mg12 cuboctahedra,  a faceface with one Sb(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with five equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with five equivalent Mg(1)Mg10Si2 cuboctahedra, and faces with six equivalent Mg(3)Mg10SiSb cuboctahedra. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, corners with twelve equivalent Mg(3)Mg10SiSb cuboctahedra, edges with six equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with six equivalent Mg(1)Mg10Si2 cuboctahedra, edges with six equivalent Mg(3)Mg10SiSb cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with three equivalent Mg(1)Mg10Si2 cuboctahedra, faces with three equivalent Si(1)Mg12 cuboctahedra, faces with three equivalent Sb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(3)Mg10SiSb cuboctahedra. Si(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form SiMg12 cuboctahedra that share corners with six equivalent Si(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with six equivalent Mg(1)Mg10Si2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10SiSb cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Si2 cuboctahedra, faces with six equivalent Mg(3)Mg10SiSb cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Sb(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form SbMg12 cuboctahedra that share corners with six equivalent Sb(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Si2 cuboctahedra, edges with six equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10SiSb cuboctahedra, faces with two equivalent Si(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with six equivalent Mg(3)Mg10SiSb cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_Mg14SiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.330
_cell_length_b   6.330
_cell_length_c   10.219
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   354.658
_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  0.165  0.833  0.125  1.0
  Mg  Mg1  1  0.166  0.833  0.625  1.0
  Mg  Mg2  1  0.667  0.335  0.125  1.0
  Mg  Mg3  1  0.667  0.334  0.625  1.0
  Mg  Mg4  1  0.667  0.833  0.125  1.0
  Mg  Mg5  1  0.667  0.833  0.625  1.0
  Mg  Mg6  1  0.334  0.166  0.369  1.0
  Mg  Mg7  1  0.334  0.166  0.881  1.0
  Mg  Mg8  1  0.334  0.668  0.369  1.0
  Mg  Mg9  1  0.334  0.668  0.881  1.0
  Mg  Mg10  1  0.832  0.166  0.369  1.0
  Mg  Mg11  1  0.832  0.166  0.881  1.0
  Mg  Mg12  1  0.833  0.667  0.376  1.0
  Mg  Mg13  1  0.833  0.667  0.874  1.0
  Si  Si14  1  0.167  0.333  0.125  1.0
  Sb  Sb15  1  0.167  0.333  0.625  1.0
[/CIF]
.