The crystal structure described by Mg14HfBi crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted linear geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent Bi(1) atoms. 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 Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent Bi(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Hf2Mg10 cuboctahedra, edges with two equivalent Hf(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)HfMg10Bi cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)Hf2Mg10 cuboctahedra, and faces with ten equivalent Mg(3)HfMg10Bi 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 Hf(1), and one Bi(1) atom to form distorted MgHfMg10Bi cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with fourteen equivalent Mg(3)HfMg10Bi cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Hf(1)Mg12 cuboctahedra, edges with two equivalent Bi(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(3)HfMg10Bi cuboctahedra,  a faceface with one Hf(1)Mg12 cuboctahedra,  a faceface with one Bi(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with five equivalent Mg(2)Hf2Mg10 cuboctahedra, and faces with six equivalent Mg(3)HfMg10Bi 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)HfMg10Bi cuboctahedra, edges with six equivalent Mg(2)Hf2Mg10 cuboctahedra, edges with six equivalent Mg(3)HfMg10Bi cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)Hf2Mg10 cuboctahedra, faces with three equivalent Hf(1)Mg12 cuboctahedra, faces with three equivalent Bi(1)Mg12 cuboctahedra, and faces with six equivalent Mg(3)HfMg10Bi cuboctahedra. Hf(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form HfMg12 cuboctahedra that share corners with six equivalent Hf(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Hf2Mg10 cuboctahedra, edges with twelve equivalent Mg(3)HfMg10Bi cuboctahedra, faces with two equivalent Bi(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Hf2Mg10 cuboctahedra, faces with six equivalent Mg(3)HfMg10Bi cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Bi(1) is bonded to six equivalent Mg(1) 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(2)Hf2Mg10 cuboctahedra, edges with twelve equivalent Mg(3)HfMg10Bi cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, faces with six equivalent Mg(3)HfMg10Bi cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_HfMg14Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.387
_cell_length_b   6.387
_cell_length_c   10.490
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   370.590
_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
  Hf  Hf0  1  0.167  0.333  0.625  1.0
  Mg  Mg1  1  0.164  0.832  0.125  1.0
  Mg  Mg2  1  0.171  0.835  0.625  1.0
  Mg  Mg3  1  0.668  0.336  0.125  1.0
  Mg  Mg4  1  0.665  0.329  0.625  1.0
  Mg  Mg5  1  0.668  0.832  0.125  1.0
  Mg  Mg6  1  0.665  0.835  0.625  1.0
  Mg  Mg7  1  0.331  0.169  0.381  1.0
  Mg  Mg8  1  0.331  0.169  0.869  1.0
  Mg  Mg9  1  0.331  0.662  0.381  1.0
  Mg  Mg10  1  0.331  0.662  0.869  1.0
  Mg  Mg11  1  0.838  0.169  0.381  1.0
  Mg  Mg12  1  0.838  0.169  0.869  1.0
  Mg  Mg13  1  0.833  0.667  0.379  1.0
  Mg  Mg14  1  0.833  0.667  0.871  1.0
  Bi  Bi15  1  0.167  0.333  0.125  1.0
[/CIF]
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The crystal structure described by Mg14HfBi crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted linear geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent Bi(1) atoms. 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 Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent Bi(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Hf2Mg10 cuboctahedra, edges with two equivalent Hf(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)HfMg10Bi cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)Hf2Mg10 cuboctahedra, and faces with ten equivalent Mg(3)HfMg10Bi 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 Hf(1), and one Bi(1) atom to form distorted MgHfMg10Bi cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with fourteen equivalent Mg(3)HfMg10Bi cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Hf(1)Mg12 cuboctahedra, edges with two equivalent Bi(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(3)HfMg10Bi cuboctahedra,  a faceface with one Hf(1)Mg12 cuboctahedra,  a faceface with one Bi(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with five equivalent Mg(2)Hf2Mg10 cuboctahedra, and faces with six equivalent Mg(3)HfMg10Bi 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)HfMg10Bi cuboctahedra, edges with six equivalent Mg(2)Hf2Mg10 cuboctahedra, edges with six equivalent Mg(3)HfMg10Bi cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)Hf2Mg10 cuboctahedra, faces with three equivalent Hf(1)Mg12 cuboctahedra, faces with three equivalent Bi(1)Mg12 cuboctahedra, and faces with six equivalent Mg(3)HfMg10Bi cuboctahedra. Hf(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form HfMg12 cuboctahedra that share corners with six equivalent Hf(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Hf2Mg10 cuboctahedra, edges with twelve equivalent Mg(3)HfMg10Bi cuboctahedra, faces with two equivalent Bi(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Hf2Mg10 cuboctahedra, faces with six equivalent Mg(3)HfMg10Bi cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Bi(1) is bonded to six equivalent Mg(1) 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(2)Hf2Mg10 cuboctahedra, edges with twelve equivalent Mg(3)HfMg10Bi cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, faces with six equivalent Mg(3)HfMg10Bi cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_HfMg14Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.387
_cell_length_b   6.387
_cell_length_c   10.490
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   370.590
_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
  Hf  Hf0  1  0.167  0.333  0.625  1.0
  Mg  Mg1  1  0.164  0.832  0.125  1.0
  Mg  Mg2  1  0.171  0.835  0.625  1.0
  Mg  Mg3  1  0.668  0.336  0.125  1.0
  Mg  Mg4  1  0.665  0.329  0.625  1.0
  Mg  Mg5  1  0.668  0.832  0.125  1.0
  Mg  Mg6  1  0.665  0.835  0.625  1.0
  Mg  Mg7  1  0.331  0.169  0.381  1.0
  Mg  Mg8  1  0.331  0.169  0.869  1.0
  Mg  Mg9  1  0.331  0.662  0.381  1.0
  Mg  Mg10  1  0.331  0.662  0.869  1.0
  Mg  Mg11  1  0.838  0.169  0.381  1.0
  Mg  Mg12  1  0.838  0.169  0.869  1.0
  Mg  Mg13  1  0.833  0.667  0.379  1.0
  Mg  Mg14  1  0.833  0.667  0.871  1.0
  Bi  Bi15  1  0.167  0.333  0.125  1.0
[/CIF]
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