The crystal structure described by Mg14NbSb crystallizes in the hexagonal P-6m2 space group. There are six 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 Nb(1) atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10Nb2 cuboctahedra; corners with eight Mg(2,2)Mg10Sb2 cuboctahedra; edges with two equivalent Nb(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)Mg10NbSb cuboctahedra; faces with two equivalent Mg(2)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Nb(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Mg10Nb2 cuboctahedra; and faces with ten Mg(3,3)Mg10NbSb cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four equivalent Mg(3); and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Nb(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Sb2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with two equivalent Sb(1)Mg12 cuboctahedra; edges with four Mg(2,2)Mg10Sb2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)Mg10NbSb cuboctahedra; faces with two equivalent Mg(1)Mg10Nb2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Sb(1)Mg12 cuboctahedra; faces with four Mg(2,2)Mg10Sb2 cuboctahedra; and faces with ten Mg(3,3)Mg10NbSb cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Nb(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Sb2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Nb2 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 Mg(3,3)Mg10NbSb cuboctahedra; faces with two equivalent Mg(1)Mg10Nb2 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 Mg(3,3)Mg10NbSb cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one Nb(1); and one Sb(1) atom to form distorted MgMg10NbSb cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10NbSb cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Nb(1)Mg12 cuboctahedra; edges with two equivalent Sb(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with four Mg(3,3)Mg10NbSb cuboctahedra; edges with four Mg(2,2)Mg10Sb2 cuboctahedra;  a faceface with one Nb(1)Mg12 cuboctahedra;  a faceface with one Sb(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(1)Mg10Nb2 cuboctahedra; faces with five Mg(2,2)Mg10Sb2 cuboctahedra; and faces with six Mg(3,3)Mg10NbSb cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four equivalent Mg(3); one Nb(1); and one Sb(1) atom to form distorted MgMg10NbSb cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10NbSb cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Nb(1)Mg12 cuboctahedra; edges with two equivalent Sb(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with four equivalent Mg(3)Mg10NbSb cuboctahedra; edges with four Mg(2,2)Mg10Sb2 cuboctahedra;  a faceface with one Nb(1)Mg12 cuboctahedra;  a faceface with one Sb(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(1)Mg10Nb2 cuboctahedra; faces with five Mg(2,2)Mg10Sb2 cuboctahedra; and faces with six Mg(3,3)Mg10NbSb cuboctahedra. In the sixth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve Mg(3,3)Mg10NbSb cuboctahedra; edges with six equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with six Mg(3,3)Mg10NbSb cuboctahedra; edges with six Mg(2,2)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(1)Mg10Nb2 cuboctahedra; faces with three Mg(2,2)Mg10Sb2 cuboctahedra; faces with three equivalent Nb(1)Mg12 cuboctahedra; faces with three equivalent Sb(1)Mg12 cuboctahedra; and faces with six Mg(3,3)Mg10NbSb cuboctahedra. Nb(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form NbMg12 cuboctahedra that share corners with six equivalent Nb(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Mg10Sb2 cuboctahedra; edges with six equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with twelve Mg(3,3)Mg10NbSb cuboctahedra; faces with two equivalent Sb(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Mg10Nb2 cuboctahedra; faces with six Mg(3,3)Mg10NbSb cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Sb(1) is bonded to six Mg(2,2) and six Mg(3,3) atoms to form SbMg12 cuboctahedra that share corners with six equivalent Sb(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with six Mg(2,2)Mg10Sb2 cuboctahedra; edges with twelve Mg(3,3)Mg10NbSb cuboctahedra; faces with two equivalent Nb(1)Mg12 cuboctahedra; faces with six Mg(3,3)Mg10NbSb cuboctahedra; faces with six Mg(2,2)Mg10Sb2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg14NbSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.335
_cell_length_b   6.335
_cell_length_c   10.191
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   354.206
_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  0.168  0.834  0.125  1.0
  Mg  Mg1  1  0.165  0.833  0.625  1.0
  Mg  Mg2  1  0.666  0.332  0.125  1.0
  Mg  Mg3  1  0.667  0.335  0.625  1.0
  Mg  Mg4  1  0.666  0.834  0.125  1.0
  Mg  Mg5  1  0.667  0.833  0.625  1.0
  Mg  Mg6  1  0.330  0.170  0.369  1.0
  Mg  Mg7  1  0.330  0.170  0.881  1.0
  Mg  Mg8  1  0.330  0.659  0.369  1.0
  Mg  Mg9  1  0.330  0.659  0.881  1.0
  Mg  Mg10  1  0.841  0.170  0.369  1.0
  Mg  Mg11  1  0.841  0.170  0.881  1.0
  Mg  Mg12  1  0.833  0.667  0.372  1.0
  Mg  Mg13  1  0.833  0.667  0.878  1.0
  Nb  Nb14  1  0.167  0.333  0.125  1.0
  Sb  Sb15  1  0.167  0.333  0.625  1.0
[/CIF]
.
The crystal structure described by Mg14NbSb crystallizes in the hexagonal P-6m2 space group. There are six 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 Nb(1) atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10Nb2 cuboctahedra; corners with eight Mg(2,2)Mg10Sb2 cuboctahedra; edges with two equivalent Nb(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)Mg10NbSb cuboctahedra; faces with two equivalent Mg(2)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Nb(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Mg10Nb2 cuboctahedra; and faces with ten Mg(3,3)Mg10NbSb cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four equivalent Mg(3); and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Nb(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Sb2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with two equivalent Sb(1)Mg12 cuboctahedra; edges with four Mg(2,2)Mg10Sb2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)Mg10NbSb cuboctahedra; faces with two equivalent Mg(1)Mg10Nb2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Sb(1)Mg12 cuboctahedra; faces with four Mg(2,2)Mg10Sb2 cuboctahedra; and faces with ten Mg(3,3)Mg10NbSb cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Nb(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Sb2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Nb2 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 Mg(3,3)Mg10NbSb cuboctahedra; faces with two equivalent Mg(1)Mg10Nb2 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 Mg(3,3)Mg10NbSb cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one Nb(1); and one Sb(1) atom to form distorted MgMg10NbSb cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10NbSb cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Nb(1)Mg12 cuboctahedra; edges with two equivalent Sb(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with four Mg(3,3)Mg10NbSb cuboctahedra; edges with four Mg(2,2)Mg10Sb2 cuboctahedra;  a faceface with one Nb(1)Mg12 cuboctahedra;  a faceface with one Sb(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(1)Mg10Nb2 cuboctahedra; faces with five Mg(2,2)Mg10Sb2 cuboctahedra; and faces with six Mg(3,3)Mg10NbSb cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four equivalent Mg(3); one Nb(1); and one Sb(1) atom to form distorted MgMg10NbSb cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10NbSb cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Nb(1)Mg12 cuboctahedra; edges with two equivalent Sb(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with four equivalent Mg(3)Mg10NbSb cuboctahedra; edges with four Mg(2,2)Mg10Sb2 cuboctahedra;  a faceface with one Nb(1)Mg12 cuboctahedra;  a faceface with one Sb(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(1)Mg10Nb2 cuboctahedra; faces with five Mg(2,2)Mg10Sb2 cuboctahedra; and faces with six Mg(3,3)Mg10NbSb cuboctahedra. In the sixth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve Mg(3,3)Mg10NbSb cuboctahedra; edges with six equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with six Mg(3,3)Mg10NbSb cuboctahedra; edges with six Mg(2,2)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(1)Mg10Nb2 cuboctahedra; faces with three Mg(2,2)Mg10Sb2 cuboctahedra; faces with three equivalent Nb(1)Mg12 cuboctahedra; faces with three equivalent Sb(1)Mg12 cuboctahedra; and faces with six Mg(3,3)Mg10NbSb cuboctahedra. Nb(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form NbMg12 cuboctahedra that share corners with six equivalent Nb(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Mg10Sb2 cuboctahedra; edges with six equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with twelve Mg(3,3)Mg10NbSb cuboctahedra; faces with two equivalent Sb(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Mg10Nb2 cuboctahedra; faces with six Mg(3,3)Mg10NbSb cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Sb(1) is bonded to six Mg(2,2) and six Mg(3,3) atoms to form SbMg12 cuboctahedra that share corners with six equivalent Sb(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10Nb2 cuboctahedra; edges with six Mg(2,2)Mg10Sb2 cuboctahedra; edges with twelve Mg(3,3)Mg10NbSb cuboctahedra; faces with two equivalent Nb(1)Mg12 cuboctahedra; faces with six Mg(3,3)Mg10NbSb cuboctahedra; faces with six Mg(2,2)Mg10Sb2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg14NbSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.335
_cell_length_b   6.335
_cell_length_c   10.191
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   354.206
_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  0.168  0.834  0.125  1.0
  Mg  Mg1  1  0.165  0.833  0.625  1.0
  Mg  Mg2  1  0.666  0.332  0.125  1.0
  Mg  Mg3  1  0.667  0.335  0.625  1.0
  Mg  Mg4  1  0.666  0.834  0.125  1.0
  Mg  Mg5  1  0.667  0.833  0.625  1.0
  Mg  Mg6  1  0.330  0.170  0.369  1.0
  Mg  Mg7  1  0.330  0.170  0.881  1.0
  Mg  Mg8  1  0.330  0.659  0.369  1.0
  Mg  Mg9  1  0.330  0.659  0.881  1.0
  Mg  Mg10  1  0.841  0.170  0.369  1.0
  Mg  Mg11  1  0.841  0.170  0.881  1.0
  Mg  Mg12  1  0.833  0.667  0.372  1.0
  Mg  Mg13  1  0.833  0.667  0.878  1.0
  Nb  Nb14  1  0.167  0.333  0.125  1.0
  Sb  Sb15  1  0.167  0.333  0.625  1.0
[/CIF]
.