The material described by Mg14MoSi crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg10Si2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Si cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Si(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Si(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg10Si2 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)Mg11Si cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), two equivalent Mo(1), and two equivalent Si(1) atoms to form distorted MgMg8Si2Mo2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, edges with two equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Si2 cuboctahedra, edges with two equivalent Si(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Si2 cuboctahedra, and faces with two equivalent Si(1)Mg10Mo2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, corners with four equivalent Mo(1)Mg10Si2 cuboctahedra, corners with four equivalent Si(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with two equivalent Mg(3)Mg8Si2Mo2 cuboctahedra. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(6), one Mo(1), and one Si(1) atom. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Si(1) atom to form distorted MgMg11Si cuboctahedra that share corners with six equivalent Mg(6)Mg11Si cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Si(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra,  a faceface with one Mg(1)Mg12 cuboctahedra,  a faceface with one Si(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, faces with three equivalent Mg(2)Mg12 cuboctahedra, and faces with three equivalent Mo(1)Mg10Si2 cuboctahedra. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), and one Mo(1) atom. Mo(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Si(1) atoms to form MoMg10Si2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Mo(1)Mg10Si2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Si(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Si(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, and faces with six equivalent Mg(6)Mg11Si cuboctahedra. Si(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Mo(1) atoms to form SiMg10Mo2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Si(1)Mg10Mo2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mo(1)Mg10Si2 cuboctahedra, edges with four equivalent Mg(6)Mg11Si cuboctahedra, edges with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, faces with two equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg10Si2 cuboctahedra, and faces with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra. is represented by the CIF file [CIF]
data_Mg14SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.205
_cell_length_b   6.125
_cell_length_c   10.078
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.575
_symmetry_Int_Tables_number   1
_cell_volume   333.065
_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  0.167  0.334  0.625  1.0
  Mg  Mg1  1  0.167  0.834  0.625  1.0
  Mg  Mg2  1  0.669  0.336  0.125  1.0
  Mg  Mg3  1  0.664  0.332  0.625  1.0
  Mg  Mg4  1  0.669  0.833  0.125  1.0
  Mg  Mg5  1  0.664  0.832  0.625  1.0
  Mg  Mg6  1  0.328  0.162  0.362  1.0
  Mg  Mg7  1  0.328  0.162  0.888  1.0
  Mg  Mg8  1  0.328  0.666  0.362  1.0
  Mg  Mg9  1  0.328  0.666  0.888  1.0
  Mg  Mg10  1  0.839  0.169  0.372  1.0
  Mg  Mg11  1  0.839  0.169  0.878  1.0
  Mg  Mg12  1  0.843  0.671  0.370  1.0
  Mg  Mg13  1  0.843  0.671  0.880  1.0
  Si  Si14  1  0.161  0.330  0.125  1.0
  Mo  Mo15  1  0.162  0.831  0.125  1.0
[/CIF]
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The material described by Mg14MoSi crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg10Si2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Si cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Si(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Si(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg10Si2 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)Mg11Si cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), two equivalent Mo(1), and two equivalent Si(1) atoms to form distorted MgMg8Si2Mo2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, edges with two equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Si2 cuboctahedra, edges with two equivalent Si(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Si2 cuboctahedra, and faces with two equivalent Si(1)Mg10Mo2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, corners with four equivalent Mo(1)Mg10Si2 cuboctahedra, corners with four equivalent Si(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with two equivalent Mg(3)Mg8Si2Mo2 cuboctahedra. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(6), one Mo(1), and one Si(1) atom. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Si(1) atom to form distorted MgMg11Si cuboctahedra that share corners with six equivalent Mg(6)Mg11Si cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Si(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra,  a faceface with one Mg(1)Mg12 cuboctahedra,  a faceface with one Si(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, faces with three equivalent Mg(2)Mg12 cuboctahedra, and faces with three equivalent Mo(1)Mg10Si2 cuboctahedra. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), and one Mo(1) atom. Mo(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Si(1) atoms to form MoMg10Si2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Mo(1)Mg10Si2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Si(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Si(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, and faces with six equivalent Mg(6)Mg11Si cuboctahedra. Si(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Mo(1) atoms to form SiMg10Mo2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Si(1)Mg10Mo2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mo(1)Mg10Si2 cuboctahedra, edges with four equivalent Mg(6)Mg11Si cuboctahedra, edges with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra, faces with two equivalent Mg(6)Mg11Si cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg10Si2 cuboctahedra, and faces with four equivalent Mg(3)Mg8Si2Mo2 cuboctahedra. is represented by the CIF file [CIF]
data_Mg14SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.205
_cell_length_b   6.125
_cell_length_c   10.078
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.575
_symmetry_Int_Tables_number   1
_cell_volume   333.065
_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  0.167  0.334  0.625  1.0
  Mg  Mg1  1  0.167  0.834  0.625  1.0
  Mg  Mg2  1  0.669  0.336  0.125  1.0
  Mg  Mg3  1  0.664  0.332  0.625  1.0
  Mg  Mg4  1  0.669  0.833  0.125  1.0
  Mg  Mg5  1  0.664  0.832  0.625  1.0
  Mg  Mg6  1  0.328  0.162  0.362  1.0
  Mg  Mg7  1  0.328  0.162  0.888  1.0
  Mg  Mg8  1  0.328  0.666  0.362  1.0
  Mg  Mg9  1  0.328  0.666  0.888  1.0
  Mg  Mg10  1  0.839  0.169  0.372  1.0
  Mg  Mg11  1  0.839  0.169  0.878  1.0
  Mg  Mg12  1  0.843  0.671  0.370  1.0
  Mg  Mg13  1  0.843  0.671  0.880  1.0
  Si  Si14  1  0.161  0.330  0.125  1.0
  Mo  Mo15  1  0.162  0.831  0.125  1.0
[/CIF]
.