The material described by Mg14CSb crystallizes in the hexagonal P-6m2 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms. 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(1) is bonded in a 10-coordinate geometry to two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms. In the fourth Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms. In the fifth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); one C(1); and one Sb(1) atom. In the sixth Mg site, Mg(4) is bonded to three Mg(1,1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with three equivalent Sb(1)Mg12 cuboctahedra. C(1) is bonded in a 6-coordinate geometry to six equivalent Mg(3) atoms. 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 and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_Mg14SbC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.282
_cell_length_b   6.282
_cell_length_c   9.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   340.948
_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  0.158  0.829  0.125  1.0
  Mg  Mg1  1  0.169  0.835  0.625  1.0
  Mg  Mg2  1  0.671  0.342  0.125  1.0
  Mg  Mg3  1  0.665  0.331  0.625  1.0
  Mg  Mg4  1  0.671  0.829  0.125  1.0
  Mg  Mg5  1  0.665  0.835  0.625  1.0
  Mg  Mg6  1  0.330  0.170  0.355  1.0
  Mg  Mg7  1  0.330  0.170  0.895  1.0
  Mg  Mg8  1  0.330  0.659  0.355  1.0
  Mg  Mg9  1  0.330  0.659  0.895  1.0
  Mg  Mg10  1  0.841  0.170  0.355  1.0
  Mg  Mg11  1  0.841  0.170  0.895  1.0
  Mg  Mg12  1  0.833  0.667  0.375  1.0
  Mg  Mg13  1  0.833  0.667  0.875  1.0
  Sb  Sb14  1  0.167  0.333  0.625  1.0
  C  C15  1  0.167  0.333  0.125  1.0
[/CIF]
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The material described by Mg14CSb crystallizes in the hexagonal P-6m2 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms. 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(1) is bonded in a 10-coordinate geometry to two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms. In the fourth Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms. In the fifth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); one C(1); and one Sb(1) atom. In the sixth Mg site, Mg(4) is bonded to three Mg(1,1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with three equivalent Sb(1)Mg12 cuboctahedra. C(1) is bonded in a 6-coordinate geometry to six equivalent Mg(3) atoms. 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 and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_Mg14SbC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.282
_cell_length_b   6.282
_cell_length_c   9.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   340.948
_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  0.158  0.829  0.125  1.0
  Mg  Mg1  1  0.169  0.835  0.625  1.0
  Mg  Mg2  1  0.671  0.342  0.125  1.0
  Mg  Mg3  1  0.665  0.331  0.625  1.0
  Mg  Mg4  1  0.671  0.829  0.125  1.0
  Mg  Mg5  1  0.665  0.835  0.625  1.0
  Mg  Mg6  1  0.330  0.170  0.355  1.0
  Mg  Mg7  1  0.330  0.170  0.895  1.0
  Mg  Mg8  1  0.330  0.659  0.355  1.0
  Mg  Mg9  1  0.330  0.659  0.895  1.0
  Mg  Mg10  1  0.841  0.170  0.355  1.0
  Mg  Mg11  1  0.841  0.170  0.895  1.0
  Mg  Mg12  1  0.833  0.667  0.375  1.0
  Mg  Mg13  1  0.833  0.667  0.875  1.0
  Sb  Sb14  1  0.167  0.333  0.625  1.0
  C  C15  1  0.167  0.333  0.125  1.0
[/CIF]
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