data_Mg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   7.25
_cell_angle_alpha   104.2
_cell_angle_beta   104.2
_cell_angle_gamma   28.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Mo
_chemical_formula_sum   'Mg4 Mo2'
_cell_volume   110.31
_cell_formula_units_Z   2
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  0.82  0.0  0.96  1.0
  Mg  Mg1  1  0.59  0.0  0.32  1.0
  Mg  Mg2  1  0.5  0.0  0.63  1.0
  Mg  Mg3  1  0.35  0.0  0.73  1.0
  Mo  Mo4  1  0.04  0.0  0.02  1.0
  Mo  Mo5  1  0.72  0.0  0.21  1.0

data_Mg2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.76
_cell_length_c   7.25
_cell_angle_alpha   104.2
_cell_angle_beta   90.0
_cell_angle_gamma   104.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Mo
_chemical_formula_sum   'Mg4 Mo2'
_cell_volume   110.31
_cell_formula_units_Z   2
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  0.18  0.04  1.0
  Mg  Mg1  1  0.0  0.41  0.68  1.0
  Mg  Mg2  1  0.0  0.5  0.37  1.0
  Mg  Mg3  1  0.0  0.65  0.27  1.0
  Mo  Mo4  1  0.0  0.28  0.79  1.0
  Mo  Mo5  1  0.0  0.96  0.98  1.0

Mg Mg Mg Mg Mo Mo
Mg Mg Mg Mg Mo Mo 0 4 + o + 1 5 o o o 2 3 o o o 
Mg2Mo crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mg2Mo cluster. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted water-like geometry to one Mo(1) and one Mo(2) atom. The Mg(1)-Mo(1) bond length is 1.23 Å. The Mg(1)-Mo(2) bond length is 2.01 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mo(2) atom. The Mg(2)-Mo(2) bond length is 1.24 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to one Mg(4) atom. The Mg(3)-Mg(4) bond length is 1.23 Å. In the fourth Mg site, Mg(4) is bonded in a distorted linear geometry to one Mg(3) and one Mo(1) atom. The Mg(4)-Mo(1) bond length is 3.10 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to one Mg(1) and one Mg(4) atom. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Mg(2) atom.