The crystal structure described by CsMg14Zr crystallizes in the hexagonal P-6m2 space group. Cs(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form CsMg12 cuboctahedra that share corners with six equivalent Cs(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Zr2 cuboctahedra, edges with six equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with twelve equivalent Mg(3)CsMg10Zr cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Cs2Mg10 cuboctahedra, faces with six equivalent Mg(3)CsMg10Zr cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. 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 Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent Cs(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with two equivalent Zr(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)CsMg10Zr cuboctahedra, faces with two equivalent Mg(2)Cs2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg10Zr2 cuboctahedra, and faces with ten equivalent Mg(3)CsMg10Zr cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Cs(1), two equivalent Mg(4), four equivalent Mg(2), and four equivalent Mg(3) atoms to form distorted MgCs2Mg10 cuboctahedra that share corners with four equivalent Zr(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Cs2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Mg10Zr2 cuboctahedra, edges with two equivalent Cs(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)CsMg10Zr cuboctahedra, faces with two equivalent Cs(1)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(2)Cs2Mg10 cuboctahedra, and faces with ten equivalent Mg(3)CsMg10Zr cuboctahedra. In the third Mg site, Mg(3) is bonded to one Cs(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), and one Zr(1) atom to form distorted MgCsMg10Zr cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with fourteen equivalent Mg(3)CsMg10Zr cuboctahedra, edges with two equivalent Cs(1)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Zr(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with four equivalent Mg(3)CsMg10Zr cuboctahedra, edges with four equivalent Mg(1)Mg10Zr2 cuboctahedra,  a faceface with one Cs(1)Mg12 cuboctahedra,  a faceface with one Zr(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with five equivalent Mg(2)Cs2Mg10 cuboctahedra, faces with five equivalent Mg(1)Mg10Zr2 cuboctahedra, and faces with six equivalent Mg(3)CsMg10Zr 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)CsMg10Zr cuboctahedra, edges with six equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with six equivalent Mg(3)CsMg10Zr cuboctahedra, edges with six equivalent Mg(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Cs(1)Mg12 cuboctahedra, faces with three equivalent Mg(2)Cs2Mg10 cuboctahedra, faces with three equivalent Mg(1)Mg10Zr2 cuboctahedra, faces with three equivalent Zr(1)Mg12 cuboctahedra, and faces with six equivalent Mg(3)CsMg10Zr cuboctahedra. Zr(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with six equivalent Mg(1)Mg10Zr2 cuboctahedra, edges with twelve equivalent Mg(3)CsMg10Zr cuboctahedra, faces with two equivalent Cs(1)Mg12 cuboctahedra, faces with six equivalent Mg(3)CsMg10Zr cuboctahedra, faces with six equivalent Mg(1)Mg10Zr2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_CsMg14Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.683
_cell_length_b   6.683
_cell_length_c   10.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   403.027
_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
  Cs  Cs0  1  0.167  0.333  0.625  1.0
  Mg  Mg1  1  0.165  0.832  0.125  1.0
  Mg  Mg2  1  0.176  0.838  0.625  1.0
  Mg  Mg3  1  0.668  0.335  0.125  1.0
  Mg  Mg4  1  0.662  0.324  0.625  1.0
  Mg  Mg5  1  0.668  0.832  0.125  1.0
  Mg  Mg6  1  0.662  0.838  0.625  1.0
  Mg  Mg7  1  0.339  0.161  0.358  1.0
  Mg  Mg8  1  0.339  0.161  0.892  1.0
  Mg  Mg9  1  0.339  0.677  0.358  1.0
  Mg  Mg10  1  0.339  0.677  0.892  1.0
  Mg  Mg11  1  0.823  0.161  0.358  1.0
  Mg  Mg12  1  0.823  0.161  0.892  1.0
  Mg  Mg13  1  0.833  0.667  0.378  1.0
  Mg  Mg14  1  0.833  0.667  0.872  1.0
  Zr  Zr15  1  0.167  0.333  0.125  1.0
[/CIF]
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The crystal structure described by CsMg14Zr crystallizes in the hexagonal P-6m2 space group. Cs(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form CsMg12 cuboctahedra that share corners with six equivalent Cs(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Zr2 cuboctahedra, edges with six equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with twelve equivalent Mg(3)CsMg10Zr cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Cs2Mg10 cuboctahedra, faces with six equivalent Mg(3)CsMg10Zr cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. 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 Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent Cs(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with two equivalent Zr(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)CsMg10Zr cuboctahedra, faces with two equivalent Mg(2)Cs2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg10Zr2 cuboctahedra, and faces with ten equivalent Mg(3)CsMg10Zr cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Cs(1), two equivalent Mg(4), four equivalent Mg(2), and four equivalent Mg(3) atoms to form distorted MgCs2Mg10 cuboctahedra that share corners with four equivalent Zr(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Cs2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Mg10Zr2 cuboctahedra, edges with two equivalent Cs(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)CsMg10Zr cuboctahedra, faces with two equivalent Cs(1)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(2)Cs2Mg10 cuboctahedra, and faces with ten equivalent Mg(3)CsMg10Zr cuboctahedra. In the third Mg site, Mg(3) is bonded to one Cs(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), and one Zr(1) atom to form distorted MgCsMg10Zr cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with fourteen equivalent Mg(3)CsMg10Zr cuboctahedra, edges with two equivalent Cs(1)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Zr(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with four equivalent Mg(3)CsMg10Zr cuboctahedra, edges with four equivalent Mg(1)Mg10Zr2 cuboctahedra,  a faceface with one Cs(1)Mg12 cuboctahedra,  a faceface with one Zr(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with five equivalent Mg(2)Cs2Mg10 cuboctahedra, faces with five equivalent Mg(1)Mg10Zr2 cuboctahedra, and faces with six equivalent Mg(3)CsMg10Zr 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)CsMg10Zr cuboctahedra, edges with six equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with six equivalent Mg(3)CsMg10Zr cuboctahedra, edges with six equivalent Mg(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Cs(1)Mg12 cuboctahedra, faces with three equivalent Mg(2)Cs2Mg10 cuboctahedra, faces with three equivalent Mg(1)Mg10Zr2 cuboctahedra, faces with three equivalent Zr(1)Mg12 cuboctahedra, and faces with six equivalent Mg(3)CsMg10Zr cuboctahedra. Zr(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Cs2Mg10 cuboctahedra, edges with six equivalent Mg(1)Mg10Zr2 cuboctahedra, edges with twelve equivalent Mg(3)CsMg10Zr cuboctahedra, faces with two equivalent Cs(1)Mg12 cuboctahedra, faces with six equivalent Mg(3)CsMg10Zr cuboctahedra, faces with six equivalent Mg(1)Mg10Zr2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_CsMg14Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.683
_cell_length_b   6.683
_cell_length_c   10.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   403.027
_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
  Cs  Cs0  1  0.167  0.333  0.625  1.0
  Mg  Mg1  1  0.165  0.832  0.125  1.0
  Mg  Mg2  1  0.176  0.838  0.625  1.0
  Mg  Mg3  1  0.668  0.335  0.125  1.0
  Mg  Mg4  1  0.662  0.324  0.625  1.0
  Mg  Mg5  1  0.668  0.832  0.125  1.0
  Mg  Mg6  1  0.662  0.838  0.625  1.0
  Mg  Mg7  1  0.339  0.161  0.358  1.0
  Mg  Mg8  1  0.339  0.161  0.892  1.0
  Mg  Mg9  1  0.339  0.677  0.358  1.0
  Mg  Mg10  1  0.339  0.677  0.892  1.0
  Mg  Mg11  1  0.823  0.161  0.358  1.0
  Mg  Mg12  1  0.823  0.161  0.892  1.0
  Mg  Mg13  1  0.833  0.667  0.378  1.0
  Mg  Mg14  1  0.833  0.667  0.872  1.0
  Zr  Zr15  1  0.167  0.333  0.125  1.0
[/CIF]
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