data_MgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMo2
_chemical_formula_sum   'Mg4 Mo8'
_cell_volume   214.08
_cell_formula_units_Z   4
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  0.69  0.56  0.81  1.0
  Mg  Mg1  1  0.0  0.11  0.55  1.0
  Mg  Mg2  1  0.0  0.11  0.71  1.0
  Mg  Mg3  1  0.69  0.56  0.97  1.0
  Mo  Mo4  1  0.0  0.0  0.26  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0
  Mo  Mo6  1  0.31  0.87  0.39  1.0
  Mo  Mo7  1  0.38  0.8  0.13  1.0
  Mo  Mo8  1  0.69  0.87  0.39  1.0
  Mo  Mo9  1  0.0  0.6  0.39  1.0
  Mo  Mo10  1  0.69  0.07  0.13  1.0
  Mo  Mo11  1  0.0  0.8  0.13  1.0

data_MgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMo2
_chemical_formula_sum   'Mg4 Mo8'
_cell_volume   214.08
_cell_formula_units_Z   4
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  -0.0  0.11  0.55  1.0
  Mg  Mg1  1  -0.0  0.11  0.71  1.0
  Mg  Mg2  1  0.69  0.56  0.81  1.0
  Mg  Mg3  1  0.69  0.56  0.97  1.0
  Mo  Mo4  1  -0.0  0.6  0.39  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0
  Mo  Mo6  1  0.0  0.0  0.26  1.0
  Mo  Mo7  1  0.0  0.8  0.13  1.0
  Mo  Mo8  1  0.31  0.87  0.39  1.0
  Mo  Mo9  1  0.38  0.8  0.13  1.0
  Mo  Mo10  1  0.69  0.87  0.39  1.0
  Mo  Mo11  1  0.69  0.07  0.13  1.0

Mg Mg Mg Mg Mo Mo Mo Mo Mo Mo Mo Mo
MgMo2 crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Mg(4) atom. The Mg(1)-Mg(4) bond length is 1.36 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Mg(3), one Mo(3), one Mo(5), and one Mo(6) atom. The Mg(2)-Mg(3) bond length is 1.36 Å. The Mg(2)-Mo(3) bond length is 2.94 Å. The Mg(2)-Mo(5) bond length is 2.06 Å. The Mg(2)-Mo(6) bond length is 2.97 Å. In the third Mg site, Mg(3) is bonded in a distorted linear geometry to one Mg(2) and one Mo(2) atom. The Mg(3)-Mo(2) bond length is 2.55 Å. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Mg(1), one Mo(4), one Mo(7), one Mo(8), and two equivalent Mo(2) atoms. The Mg(4)-Mo(4) bond length is 2.94 Å. The Mg(4)-Mo(7) bond length is 2.97 Å. The Mg(4)-Mo(8) bond length is 2.06 Å. There is one shorter (2.14 Å) and one longer (3.44 Å) Mg(4)-Mo(2) bond length. There are eight inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Mo(3), one Mo(5), one Mo(7), and one Mo(8) atom. The Mo(1)-Mo(3) bond length is 2.39 Å. The Mo(1)-Mo(5) bond length is 1.82 Å. The Mo(1)-Mo(7) bond length is 2.16 Å. The Mo(1)-Mo(8) bond length is 1.55 Å. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to one Mg(3), two equivalent Mg(4), one Mo(7), and one Mo(8) atom. The Mo(2)-Mo(7) bond length is 2.16 Å. The Mo(2)-Mo(8) bond length is 1.55 Å. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one Mg(2), one Mo(1), one Mo(4), one Mo(5), and one Mo(6) atom. The Mo(3)-Mo(4) bond length is 2.29 Å. The Mo(3)-Mo(5) bond length is 2.04 Å. The Mo(3)-Mo(6) bond length is 1.57 Å. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one Mg(4), one Mo(3), one Mo(7), and one Mo(8) atom. The Mo(4)-Mo(7) bond length is 1.57 Å. The Mo(4)-Mo(8) bond length is 2.04 Å. In the fifth Mo site, Mo(5) is bonded in a 1-coordinate geometry to one Mg(2), one Mo(1), and one Mo(3) atom. In the sixth Mo site, Mo(6) is bonded in a distorted water-like geometry to one Mg(2) and one Mo(3) atom. In the seventh Mo site, Mo(7) is bonded in a 4-coordinate geometry to one Mg(4), one Mo(1), one Mo(2), and one Mo(4) atom. In the eighth Mo site, Mo(8) is bonded in a 4-coordinate geometry to one Mg(4), one Mo(1), one Mo(2), and one Mo(4) atom.