data_[Mn4H68C80N28O28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  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 [Cc]
_cell_length_a [16.4430]
_cell_length_b [16.6898]
_cell_length_c [7.2265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [MnH17C20(NO)7]
_chemical_formula_sum '[Mn4 H68 C80 N28 O28]'
_cell_volume [1975.6533]
_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
[
  Mn  Mn0  4  0.2386  0.1871  0.3379  1
  H  H1  4  0.0108  0.1409  0.3148  1
  H  H2  4  0.0319  0.1441  0.0296  1
  H  H3  4  0.0623  0.2069  0.5441  1
  H  H4  4  0.0822  0.0139  0.3905  1
  H  H5  4  0.1801  0.4625  0.3251  1
  H  H6  4  0.1917  0.0713  0.1016  1
  H  H7  4  0.2260  0.2952  0.9253  1
  H  H8  4  0.2550  0.0389  0.2759  1
  H  H9  4  0.2810  0.1031  0.7750  1
  H  H10  4  0.2868  0.4865  0.6764  1
  H  H11  4  0.2893  0.3437  0.6381  1
  H  H12  4  0.3573  0.3850  0.2547  1
  H  H13  4  0.3847  0.3006  0.5973  1
  H  H14  4  0.4307  0.1786  0.1872  1
  H  H15  4  0.4580  0.0643  0.0560  1
  H  H16  4  0.4800  0.3114  0.3294  1
  H  H17  4  0.4851  0.1907  0.6085  1
  C  C18  4  0.0097  0.3692  0.1324  1
  C  C19  4  0.0169  0.0132  0.3485  1
  C  C20  4  0.0173  0.1372  0.8795  1
  C  C21  4  0.0716  0.4795  0.6969  1
  C  C22  4  0.0884  0.3785  0.2196  1
  C  C23  4  0.1084  0.1759  0.6335  1
  C  C24  4  0.1195  0.4549  0.2543  1
  C  C25  4  0.1414  0.3081  0.2716  1
  C  C26  4  0.2181  0.1229  0.7536  1
  C  C27  4  0.2865  0.2714  0.9621  1
  C  C28  4  0.3514  0.4866  0.7260  1
  C  C29  4  0.3524  0.3354  0.6972  1
  C  C30  4  0.3794  0.0750  0.4747  1
  C  C31  4  0.3914  0.4412  0.2687  1
  C  C32  4  0.3914  0.2133  0.0898  1
  C  C33  4  0.3939  0.4142  0.7440  1
  C  C34  4  0.4628  0.0641  0.5746  1
  C  C35  4  0.4742  0.4407  0.3310  1
  C  C36  4  0.4769  0.4153  0.8048  1
  C  C37  4  0.4940  0.0127  0.1053  1
  N  N38  4  0.0946  0.1434  0.7968  1
  N  N39  4  0.1050  0.4004  0.7374  1
  N  N40  4  0.1641  0.1089  0.8755  1
  N  N41  4  0.1863  0.1644  0.6022  1
  N  N42  4  0.3108  0.2259  0.1085  1
  N  N43  4  0.3500  0.2849  0.8618  1
  N  N44  4  0.4182  0.2482  0.9415  1
  O  O45  4  0.0620  0.3408  0.6971  1
  O  O46  4  0.1187  0.2389  0.2123  1
  O  O47  4  0.1758  0.3965  0.8139  1
  O  O48  4  0.2034  0.0691  0.2390  1
  O  O49  4  0.2087  0.3201  0.3689  1
  O  O50  4  0.3442  0.0144  0.4004  1
  O  O51  4  0.3521  0.1469  0.4725  1
]