# generated using pymatgen
data_Fe3H8C14(NO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.90838105
_cell_length_b   10.90229881
_cell_length_c   10.90553021
_cell_angle_alpha   89.17816521
_cell_angle_beta   88.97580323
_cell_angle_gamma   63.60445342
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3H8C14(NO)6
_chemical_formula_sum   'Fe6 H16 C28 N12 O12'
_cell_volume   1161.52812444
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.90193715  0.09856382  0.25084067  1
  Fe  Fe1  1  0.09806307  0.90144008  0.74915749  1
  Fe  Fe2  1  0.85563638  0.99389448  -0.00498564  1
  Fe  Fe3  1  0.00731424  0.14455318  0.50473775  1
  Fe  Fe4  1  0.14436536  0.00610296  1.00498709  1
  Fe  Fe5  1  0.99268230  0.85545109  0.49526225  1
  H  H6  1  0.53864414  0.17028203  0.41209598  1
  H  H7  1  0.82859604  0.46182447  0.08920811  1
  H  H8  1  0.46135947  0.82970785  0.58790793  1
  H  H9  1  0.17140757  0.53817714  0.91078916  1
  H  H10  1  0.33530693  0.15766664  0.51111979  1
  H  H11  1  0.84041546  0.66515169  0.98971357  1
  H  H12  1  0.66469204  0.84232997  0.48888143  1
  H  H13  1  0.15959368  0.33484695  0.01028364  1
  H  H14  1  0.42596216  0.07710248  0.05781994  1
  H  H15  1  0.92607209  0.57442443  0.44165031  1
  H  H16  1  0.57404056  0.92289169  0.94218146  1
  H  H17  1  0.07391712  0.42558261  0.55835028  1
  H  H18  1  0.88581731  0.21357048  0.03561364  1
  H  H19  1  0.78682928  0.11449406  0.46558232  1
  H  H20  1  0.11418288  0.78642760  0.96438178  1
  H  H21  1  0.21316812  0.88551010  0.53441416  1
  C  C22  1  0.62475825  0.11849474  0.17425548  1
  C  C23  1  0.88237559  0.37589739  0.32633396  1
  C  C24  1  0.37524496  0.88149823  0.82574961  1
  C  C25  1  0.11761967  0.62410674  0.67366396  1
  C  C26  1  0.49751894  0.12049500  0.22969557  1
  C  C27  1  0.88035776  0.50297099  0.27074698  1
  C  C28  1  0.50248369  0.87949823  0.77030716  1
  C  C29  1  0.11964005  0.49703247  0.72925237  1
  C  C30  1  0.46945529  0.14655243  0.35702478  1
  C  C31  1  0.85302610  0.53097830  0.14381334  1
  C  C32  1  0.53054628  0.85344097  0.64297815  1
  C  C33  1  0.14697633  0.46902323  0.85618433  1
  C  C34  1  0.35679016  0.14013714  0.41332083  1
  C  C35  1  0.85887453  0.64368405  0.08728251  1
  C  C36  1  0.64320868  0.85985944  0.58668093  1
  C  C37  1  0.14113125  0.35631578  0.91271523  1
  C  C38  1  0.27190376  0.10769953  0.33959347  1
  C  C39  1  0.89218923  0.72862708  0.16036031  1
  C  C40  1  0.72809416  0.89230049  0.66040662  1
  C  C41  1  0.10781592  0.27137224  0.83963854  1
  C  C42  1  0.29819174  0.08388723  0.21347852  1
  C  C43  1  0.91830268  0.70187338  0.28593476  1
  C  C44  1  0.70180680  0.91611223  0.78652073  1
  C  C45  1  0.08169743  0.29812818  0.71406516  1
  C  C46  1  0.40910812  0.09288437  0.15611054  1
  C  C47  1  0.90932781  0.59119584  0.34359435  1
  C  C48  1  0.59089338  0.90711137  0.84389135  1
  C  C49  1  0.09066770  0.40880837  0.65640569  1
  N  N50  1  0.16067461  0.08399401  0.36724050  1
  N  N51  1  0.91546308  0.84003273  0.13203371  1
  N  N52  1  0.83931878  0.91601271  0.63275788  1
  N  N53  1  0.08454468  0.15996500  0.86796498  1
  N  N54  1  0.12324804  0.04292606  0.26584539  1
  N  N55  1  0.95895936  0.87673798  0.23247623  1
  N  N56  1  0.87674573  0.95708098  0.73415242  1
  N  N57  1  0.04104479  0.12326182  0.76752377  1
  N  N58  1  0.20156947  0.04568035  0.17135203  1
  N  N59  1  0.95885038  0.79745810  0.32679723  1
  N  N60  1  0.79842649  0.95432343  0.82864731  1
  N  N61  1  0.04114868  0.20254502  0.67320257  1
  O  O62  1  0.93153003  0.11805271  0.06130422  1
  O  O63  1  0.88237748  0.06814030  0.43967373  1
  O  O64  1  0.06847176  0.88194577  0.93869467  1
  O  O65  1  0.11762133  0.93186240  0.56032478  1
  O  O66  1  0.69667237  0.15062576  0.24534392  1
  O  O67  1  0.84921582  0.30415520  0.25584292  1
  O  O68  1  0.30332810  0.84936895  0.75465965  1
  O  O69  1  0.15077981  0.69584978  0.74415537  1
  O  O70  1  0.65340269  0.08213006  0.06228986  1
  O  O71  1  0.92011616  0.34690026  0.43772908  1
  O  O72  1  0.34660208  0.91785916  0.93771406  1
  O  O73  1  0.07987920  0.65310304  0.56226982  1
