data_[Mg8Mo8]
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 [Pnma]
_cell_length_a [9.2565]
_cell_length_b [4.4861]
_cell_length_c [6.7130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgMo]
_chemical_formula_sum '[Mg8 Mo8]'
_cell_volume [278.7621]
_cell_formula_units_Z [8]
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  0.1272  0.7500  0.2472  1
  Mg  Mg1  4  0.1286  0.2500  0.9912  1
  Mo  Mo2  4  0.1126  0.7500  0.7114  1
  Mo  Mo3  4  0.1227  0.2500  0.4999  1
]