# generated using pymatgen
data_FeH20C22S2(N3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20319099
_cell_length_b   8.89290722
_cell_length_c   10.00946598
_cell_angle_alpha   109.48041951
_cell_angle_beta   103.30229214
_cell_angle_gamma   97.59934213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH20C22S2(N3O)2
_chemical_formula_sum   'Fe1 H20 C22 S2 N6 O2'
_cell_volume   572.79393549
_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  0.50000539  0.49999882  0.49999892  1
  H  H1  1  0.21491900  0.65124034  0.40717379  1
  H  H2  1  0.78508914  0.34875740  0.59283020  1
  H  H3  1  0.39667713  0.73198858  0.36741365  1
  H  H4  1  0.60332726  0.26800918  0.63258504  1
  H  H5  1  0.24018294  0.17827544  0.43856465  1
  H  H6  1  0.75982382  0.82172595  0.56143396  1
  H  H7  1  0.01899901  0.94848896  0.21931960  1
  H  H8  1  0.98099475  0.05152011  0.78068047  1
  H  H9  1  0.14387223  0.22476406  0.95272883  1
  H  H10  1  0.85612968  0.77524351  0.04727114  1
  H  H11  1  0.36269249  0.44134378  0.18204086  1
  H  H12  1  0.63732217  0.55865696  0.81795883  1
  H  H13  1  0.64082614  0.01637253  0.41870459  1
  H  H14  1  0.35916691  0.98362518  0.58129351  1
  H  H15  1  0.68079056  0.15958610  0.25145598  1
  H  H16  1  0.31920315  0.84041006  0.74854339  1
  H  H17  1  0.28885297  0.73311645  0.88963666  1
  H  H18  1  0.71113602  0.26687731  0.11036230  1
  H  H19  1  0.25699318  0.61142910  0.07261761  1
  H  H20  1  0.74299858  0.38856727  0.92738405  1
  C  C21  1  0.21302290  0.18454697  0.32943622  1
  C  C22  1  0.78698245  0.81545659  0.67056313  1
  C  C23  1  0.09018415  0.05598856  0.20592346  1
  C  C24  1  0.90981486  0.94401853  0.79407632  1
  C  C25  1  0.06255879  0.06645831  0.06611825  1
  C  C26  1  0.93744111  0.93354920  0.93388165  1
  C  C27  1  0.15995231  0.20895234  0.05774372  1
  C  C28  1  0.84005228  0.79105309  0.94225565  1
  C  C29  1  0.28156797  0.33177471  0.18594522  1
  C  C30  1  0.71844045  0.66822837  0.81405394  1
  C  C31  1  0.78093680  0.56383940  0.32267192  1
  C  C32  1  0.21907067  0.43616417  0.67733074  1
  C  C33  1  0.56593531  0.95668855  0.30025480  1
  C  C34  1  0.43405828  0.04330873  0.69974300  1
  C  C35  1  0.58983892  0.03565334  0.20438908  1
  C  C36  1  0.41015298  0.96434308  0.79560734  1
  C  C37  1  0.49069370  0.95929141  0.05237913  1
  C  C38  1  0.50929717  0.04070253  0.94761842  1
  C  C39  1  0.37204836  0.80188371  0.00547117  1
  C  C40  1  0.62794209  0.19811022  0.99452742  1
  C  C41  1  0.35357383  0.73178094  0.10826622  1
  C  C42  1  0.64641838  0.26821475  0.89173341  1
  S  S43  1  0.92196814  0.61960553  0.23489837  1
  S  S44  1  0.07803351  0.38039975  0.76510399  1
  N  N45  1  0.67643801  0.52601216  0.38795118  1
  N  N46  1  0.32356996  0.47398581  0.61204975  1
  N  N47  1  0.30921752  0.32034671  0.32017033  1
  N  N48  1  0.69079146  0.67965519  0.67982842  1
  N  N49  1  0.44702346  0.80755700  0.25429561  1
  N  N50  1  0.55297226  0.19243980  0.74570328  1
  O  O51  1  0.35938671  0.68012550  0.43950365  1
  O  O52  1  0.64062121  0.31987263  0.56049686  1
