# generated using pymatgen
data_FeH20C18S2(N2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33102857
_cell_length_b   10.23011375
_cell_length_c   10.51128863
_cell_angle_alpha   107.04225151
_cell_angle_beta   99.84892093
_cell_angle_gamma   103.12122680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH20C18S2(N2O3)2
_chemical_formula_sum   'Fe1 H20 C18 S2 N4 O6'
_cell_volume   516.10489434
_cell_formula_units_Z   1
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  0.49999311  0.49999782  -0.00000246  1
  H  H1  1  0.36380215  0.86373841  0.27599426  1
  H  H2  1  0.63619467  0.13626229  0.72400470  1
  H  H3  1  0.25065495  0.08307478  0.38345784  1
  H  H4  1  0.74934490  0.91692631  0.61653994  1
  H  H5  1  0.72193151  0.31113726  0.19359719  1
  H  H6  1  0.27807421  0.68886381  0.80640353  1
  H  H7  1  0.87193130  0.10206549  0.08668554  1
  H  H8  1  0.12806918  0.89793493  0.91331336  1
  H  H9  1  0.17895180  0.28675318  0.35684018  1
  H  H10  1  0.82105404  0.71324857  0.64316221  1
  H  H11  1  0.35742250  0.37810976  0.26381470  1
  H  H12  1  0.64258089  0.62189285  0.73618767  1
  H  H13  1  0.76105559  0.47741596  0.46639093  1
  H  H14  1  0.23894846  0.52258604  0.53361145  1
  H  H15  1  0.57982111  0.38747211  0.55707363  1
  H  H16  1  0.42018235  0.61252972  0.44292818  1
  H  H17  1  0.89011898  0.67606477  0.96754229  1
  H  H18  1  0.10987694  0.32393336  0.03245788  1
  H  H19  1  0.95916450  0.52868050  0.88804257  1
  H  H20  1  0.04083183  0.47131656  0.11195995  1
  C  C21  1  0.67877395  0.82680385  0.09255395  1
  C  C22  1  0.32122524  0.17319627  0.90744549  1
  C  C23  1  0.62569865  0.96205865  0.16930698  1
  C  C24  1  0.37429928  0.03794186  0.83069182  1
  C  C25  1  0.45393938  0.96020450  0.25611130  1
  C  C26  1  0.54605841  0.03979592  0.74388735  1
  C  C27  1  0.38456284  0.08104629  0.31561435  1
  C  C28  1  0.61543722  0.91895570  0.68438459  1
  C  C29  1  0.65424945  0.21004292  0.21029087  1
  C  C30  1  0.34575289  0.78995806  0.78970942  1
  C  C31  1  0.73481034  0.09230962  0.15192525  1
  C  C32  1  0.26518975  0.90769115  0.84807371  1
  C  C33  1  0.37769106  0.32791538  0.34253073  1
  C  C34  1  0.62231368  0.67208683  0.65747117  1
  C  C35  1  0.55953487  0.43781929  0.47806053  1
  C  C36  1  0.44046901  0.56218196  0.52194094  1
  C  C37  1  0.11529537  0.34560787  0.70622242  1
  C  C38  1  0.88471181  0.65440147  0.29378647  1
  S  S39  1  1.00214214  0.20263505  0.57264471  1
  S  S40  1  -0.00215236  0.79736279  0.42734606  1
  N  N41  1  0.19443616  0.45148059  0.80645168  1
  N  N42  1  0.80555816  0.54850958  0.19354461  1
  N  N43  1  0.47313797  0.20268043  0.28738385  1
  N  N44  1  0.52686442  0.79732184  0.71261693  1
  O  O45  1  0.49626139  0.71133194  0.07182564  1
  O  O46  1  0.50374439  0.28866781  0.92818023  1
  O  O47  1  0.89010682  0.83700898  0.05274037  1
  O  O48  1  0.10988519  0.16299038  0.94725272  1
  O  O49  1  0.81615976  0.57050245  0.91253991  1
  O  O50  1  0.18383637  0.42949563  0.08746264  1
