The compound described by Mg14BiSb 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 Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Bi(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Bi2 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Sb2 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 Bi(1) atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Bi2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Sb2 cuboctahedra, edges with two equivalent Bi(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Bi(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Bi2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), one Bi(1), and one Sb(1) atom. 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, edges with six equivalent Mg(2)Mg10Bi2 cuboctahedra, edges with six equivalent Mg(1)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)Mg10Bi2 cuboctahedra, faces with three equivalent Mg(1)Mg10Sb2 cuboctahedra, faces with three equivalent Bi(1)Mg12 cuboctahedra, and faces with three equivalent Sb(1)Mg12 cuboctahedra. Bi(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form BiMg12 cuboctahedra that share corners with six equivalent Bi(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Sb2 cuboctahedra, edges with six equivalent Mg(2)Mg10Bi2 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Bi2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Sb(1) is bonded to six equivalent Mg(1) 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(2)Mg10Bi2 cuboctahedra, edges with six equivalent Mg(1)Mg10Sb2 cuboctahedra, faces with two equivalent Bi(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Sb2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg14BiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.478
_cell_length_b   6.478
_cell_length_c   10.314
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   374.767
_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  0.832  0.125  1.0
  Mg  Mg1  1  0.166  0.833  0.625  1.0
  Mg  Mg2  1  0.668  0.335  0.125  1.0
  Mg  Mg3  1  0.667  0.334  0.625  1.0
  Mg  Mg4  1  0.668  0.832  0.125  1.0
  Mg  Mg5  1  0.667  0.833  0.625  1.0
  Mg  Mg6  1  0.338  0.162  0.373  1.0
  Mg  Mg7  1  0.338  0.162  0.877  1.0
  Mg  Mg8  1  0.338  0.676  0.373  1.0
  Mg  Mg9  1  0.338  0.676  0.877  1.0
  Mg  Mg10  1  0.824  0.162  0.373  1.0
  Mg  Mg11  1  0.824  0.162  0.877  1.0
  Mg  Mg12  1  0.833  0.667  0.375  1.0
  Mg  Mg13  1  0.833  0.667  0.875  1.0
  Bi  Bi14  1  0.167  0.333  0.625  1.0
  Sb  Sb15  1  0.167  0.333  0.125  1.0
[/CIF]
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The compound described by Mg14BiSb 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 Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Bi(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Bi2 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Sb2 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 Bi(1) atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Bi2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Sb2 cuboctahedra, edges with two equivalent Bi(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Bi(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Bi2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), one Bi(1), and one Sb(1) atom. 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, edges with six equivalent Mg(2)Mg10Bi2 cuboctahedra, edges with six equivalent Mg(1)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)Mg10Bi2 cuboctahedra, faces with three equivalent Mg(1)Mg10Sb2 cuboctahedra, faces with three equivalent Bi(1)Mg12 cuboctahedra, and faces with three equivalent Sb(1)Mg12 cuboctahedra. Bi(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form BiMg12 cuboctahedra that share corners with six equivalent Bi(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Sb2 cuboctahedra, edges with six equivalent Mg(2)Mg10Bi2 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Bi2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Sb(1) is bonded to six equivalent Mg(1) 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(2)Mg10Bi2 cuboctahedra, edges with six equivalent Mg(1)Mg10Sb2 cuboctahedra, faces with two equivalent Bi(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Sb2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg14BiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.478
_cell_length_b   6.478
_cell_length_c   10.314
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   374.767
_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  0.832  0.125  1.0
  Mg  Mg1  1  0.166  0.833  0.625  1.0
  Mg  Mg2  1  0.668  0.335  0.125  1.0
  Mg  Mg3  1  0.667  0.334  0.625  1.0
  Mg  Mg4  1  0.668  0.832  0.125  1.0
  Mg  Mg5  1  0.667  0.833  0.625  1.0
  Mg  Mg6  1  0.338  0.162  0.373  1.0
  Mg  Mg7  1  0.338  0.162  0.877  1.0
  Mg  Mg8  1  0.338  0.676  0.373  1.0
  Mg  Mg9  1  0.338  0.676  0.877  1.0
  Mg  Mg10  1  0.824  0.162  0.373  1.0
  Mg  Mg11  1  0.824  0.162  0.877  1.0
  Mg  Mg12  1  0.833  0.667  0.375  1.0
  Mg  Mg13  1  0.833  0.667  0.875  1.0
  Bi  Bi14  1  0.167  0.333  0.625  1.0
  Sb  Sb15  1  0.167  0.333  0.125  1.0
[/CIF]
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