data_[Mg4P12H64C12N4O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  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 [P2_1/c]
_cell_length_a [9.2976]
_cell_length_b [16.3942]
_cell_length_c [9.9024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgP3H16C3NO12]
_chemical_formula_sum '[Mg4 P12 H64 C12 N4 O48]'
_cell_volume [1359.6865]
_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
[
  Mg  Mg0  4  0.4616  0.2102  0.8299  1
  P  P1  4  0.0602  0.0370  0.2839  1
  P  P2  4  0.1704  0.7163  0.9899  1
  P  P3  4  0.4609  0.1205  0.1194  1
  H  H4  4  0.0174  0.6685  0.4150  1
  H  H5  4  0.0475  0.6751  0.1470  1
  H  H6  4  0.0782  0.5966  0.7698  1
  H  H7  4  0.1473  0.1659  0.6720  1
  H  H8  4  0.1530  0.5487  0.0768  1
  H  H9  4  0.2031  0.0230  0.8016  1
  H  H10  4  0.2176  0.5704  0.3957  1
  H  H11  4  0.2252  0.1120  0.5901  1
  H  H12  4  0.2375  0.0832  0.1323  1
  H  H13  4  0.2377  0.1807  0.3377  1
  H  H14  4  0.2498  0.7019  0.2603  1
  H  H15  4  0.3161  0.2324  0.4937  1
  H  H16  4  0.3188  0.6103  0.7132  1
  H  H17  4  0.3968  0.6677  0.8536  1
  H  H18  4  0.4055  0.0022  0.7505  1
  H  H19  4  0.4079  0.5749  0.1244  1
  C  C20  4  0.1592  0.5400  0.2868  1
  C  C21  4  0.1699  0.6692  0.1585  1
  C  C22  4  0.3872  0.5629  0.2236  1
  N  N23  4  0.2127  0.5801  0.1794  1
  O  O24  4  0.0523  0.6703  0.8530  1
  O  O25  4  0.0935  0.5449  0.7179  1
  O  O26  4  0.1056  0.6961  0.5035  1
  O  O27  4  0.1123  0.1078  0.2131  1
  O  O28  4  0.1321  0.0363  0.4539  1
  O  O29  4  0.2503  0.1547  0.6680  1
  O  O30  4  0.3082  0.0649  0.0851  1
  O  O31  4  0.3094  0.2260  0.3926  1
  O  O32  4  0.3402  0.7215  0.0055  1
  O  O33  4  0.4144  0.6422  0.7718  1
  O  O34  4  0.4391  0.2037  0.1741  1
  O  O35  4  0.4996  0.1194  0.9862  1
]