The crystal structure described by Mg14FeSb 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 Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10FeSb cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Fe(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg10Fe2 cuboctahedra, and faces with ten equivalent Mg(3)Mg10FeSb cuboctahedra. In the second Mg site, Mg(2) is bonded in a distorted linear geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent Sb(1) atoms. 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 Fe(1), and one Sb(1) atom to form distorted MgMg10FeSb cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with fourteen equivalent Mg(3)Mg10FeSb cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Fe(1)Mg12 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg10FeSb cuboctahedra,  a faceface with one Fe(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)Mg10Fe2 cuboctahedra, and faces with six equivalent Mg(3)Mg10FeSb 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)Mg10FeSb cuboctahedra, edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with six equivalent Mg(3)Mg10FeSb cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with three equivalent Fe(1)Mg12 cuboctahedra, faces with three equivalent Sb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(3)Mg10FeSb cuboctahedra. Fe(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form FeMg12 cuboctahedra that share corners with six equivalent Fe(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10FeSb cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with six equivalent Mg(3)Mg10FeSb 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)Mg10Fe2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10FeSb cuboctahedra, faces with two equivalent Fe(1)Mg12 cuboctahedra, faces with six equivalent Mg(3)Mg10FeSb cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg14FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.275
_cell_length_b   6.275
_cell_length_c   10.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   349.705
_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  0.165  0.833  0.625  1.0
  Mg  Mg2  1  0.668  0.335  0.125  1.0
  Mg  Mg3  1  0.667  0.335  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  0.329  0.171  0.362  1.0
  Mg  Mg7  1  0.329  0.171  0.888  1.0
  Mg  Mg8  1  0.329  0.659  0.362  1.0
  Mg  Mg9  1  0.329  0.659  0.888  1.0
  Mg  Mg10  1  0.841  0.171  0.362  1.0
  Mg  Mg11  1  0.841  0.171  0.888  1.0
  Mg  Mg12  1  0.833  0.667  0.374  1.0
  Mg  Mg13  1  0.833  0.667  0.876  1.0
  Fe  Fe14  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 crystal structure described by Mg14FeSb 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 Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10FeSb cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Fe(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg10Fe2 cuboctahedra, and faces with ten equivalent Mg(3)Mg10FeSb cuboctahedra. In the second Mg site, Mg(2) is bonded in a distorted linear geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent Sb(1) atoms. 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 Fe(1), and one Sb(1) atom to form distorted MgMg10FeSb cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with fourteen equivalent Mg(3)Mg10FeSb cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Fe(1)Mg12 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg10FeSb cuboctahedra,  a faceface with one Fe(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)Mg10Fe2 cuboctahedra, and faces with six equivalent Mg(3)Mg10FeSb 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)Mg10FeSb cuboctahedra, edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with six equivalent Mg(3)Mg10FeSb cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with three equivalent Fe(1)Mg12 cuboctahedra, faces with three equivalent Sb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(3)Mg10FeSb cuboctahedra. Fe(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form FeMg12 cuboctahedra that share corners with six equivalent Fe(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10FeSb cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with six equivalent Mg(3)Mg10FeSb 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)Mg10Fe2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10FeSb cuboctahedra, faces with two equivalent Fe(1)Mg12 cuboctahedra, faces with six equivalent Mg(3)Mg10FeSb cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg14FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.275
_cell_length_b   6.275
_cell_length_c   10.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   349.705
_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  0.165  0.833  0.625  1.0
  Mg  Mg2  1  0.668  0.335  0.125  1.0
  Mg  Mg3  1  0.667  0.335  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  0.329  0.171  0.362  1.0
  Mg  Mg7  1  0.329  0.171  0.888  1.0
  Mg  Mg8  1  0.329  0.659  0.362  1.0
  Mg  Mg9  1  0.329  0.659  0.888  1.0
  Mg  Mg10  1  0.841  0.171  0.362  1.0
  Mg  Mg11  1  0.841  0.171  0.888  1.0
  Mg  Mg12  1  0.833  0.667  0.374  1.0
  Mg  Mg13  1  0.833  0.667  0.876  1.0
  Fe  Fe14  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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