data_[Mo72P6H144C36N18O240]
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
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [16.7756]
_cell_length_b [16.7756]
_cell_length_c [25.5421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mo12PH24C6N3O40]
_chemical_formula_sum '[Mo72 P6 H144 C36 N18 O240]'
_cell_volume [6225.0372]
_cell_formula_units_Z [6]
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  36  0.0054  0.2184  0.7371  1
  Mo  Mo1  18  0.0689  0.1378  0.3831  1
  Mo  Mo2  18  0.0744  0.1489  0.8470  1
  P  P3  6  0.0000  0.0000  0.2654  1
  H  H4  36  0.0198  0.4563  0.8037  1
  H  H5  36  0.0485  0.4749  0.2828  1
  H  H6  36  0.0543  0.2159  0.0547  1
  H  H7  18  0.0753  0.5376  0.6652  1
  H  H8  18  0.0874  0.5437  0.1977  1
  C  C9  18  0.0155  0.5077  0.2105  1
  C  C10  18  0.0814  0.5407  0.7079  1
  N  N11  18  0.0133  0.5066  0.2691  1
  O  O12  36  0.0094  0.3213  0.2698  1
  O  O13  36  0.0128  0.1834  0.3341  1
  O  O14  36  0.0316  0.2228  0.8112  1
  O  O15  18  0.0503  0.1005  0.7547  1
  O  O16  18  0.0520  0.1040  0.1458  1
  O  O17  18  0.0533  0.1067  0.5897  1
  O  O18  18  0.0593  0.5297  0.3920  1
  O  O19  18  0.0979  0.1957  0.9087  1
  O  O20  18  0.0985  0.5493  0.9171  1
  O  O21  18  0.1102  0.2204  0.4308  1
  O  O22  6  0.0000  0.0000  0.3260  1
]