data_[Mo16P16O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.6103]
_cell_length_b [5.2619]
_cell_length_c [16.6912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MoPO4]
_chemical_formula_sum '[Mo16 P16 O64]'
_cell_volume [1404.2165]
_cell_formula_units_Z [16]
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  0.1096  0.2709  0.4857  1
  Mo  Mo1  4  0.0000  0.3141  0.2500  1
  Mo  Mo2  4  0.2500  0.2500  0.0000  1
  P  P3  8  0.0133  0.2281  0.6188  1
  P  P4  8  0.2126  0.2689  0.3596  1
  O  O5  8  0.0068  0.0565  0.3662  1
  O  O6  8  0.0484  0.3814  0.7093  1
  O  O7  8  0.0728  0.3462  0.9546  1
  O  O8  8  0.0738  0.2173  0.5830  1
  O  O9  8  0.1321  0.2911  0.3686  1
  O  O10  8  0.1968  0.2498  0.2648  1
  O  O11  8  0.2241  0.0112  0.5728  1
  O  O12  8  0.2322  0.4604  0.5714  1
]