data_[Mo12N8O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6082]
_cell_length_b [7.7398]
_cell_length_c [9.5572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mo3(NO5)2]
_chemical_formula_sum '[Mo12 N8 O40]'
_cell_volume [1006.6125]
_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
[
  Mo  Mo0  8  0.0911  0.5027  0.8558  1
  Mo  Mo1  4  0.1107  0.7500  0.1467  1
  N  N2  4  0.0800  0.2500  0.4639  1
  N  N3  4  0.2459  0.2500  0.1057  1
  O  O4  8  0.0703  0.5155  0.0930  1
  O  O5  8  0.0710  0.5406  0.6791  1
  O  O6  8  0.2181  0.0115  0.8707  1
  O  O7  4  0.0622  0.2500  0.8643  1
  O  O8  4  0.0780  0.7500  0.9118  1
  O  O9  4  0.0980  0.7500  0.3286  1
  O  O10  4  0.2383  0.7500  0.1250  1
]