data_[Mg12Mo12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.6314]
_cell_length_b [16.0545]
_cell_length_c [4.6118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [MgMo]
_chemical_formula_sum '[Mg12 Mo12]'
_cell_volume [416.9524]
_cell_formula_units_Z [12]
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  4  0.2026  0.1288  0.7500  1
  Mg  Mg1  4  0.2781  0.6225  0.7500  1
  Mg  Mg2  4  0.4345  0.1974  0.2500  1
  Mo  Mo3  4  0.0481  0.0406  0.2500  1
  Mo  Mo4  4  0.0656  0.7070  0.2500  1
  Mo  Mo5  4  0.4148  0.5302  0.2500  1
]