# generated using pymatgen
data_NiH20C22S2(N3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20055546
_cell_length_b   8.89233947
_cell_length_c   10.01100889
_cell_angle_alpha   109.52455648
_cell_angle_beta   103.30834933
_cell_angle_gamma   97.58805609
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH20C22S2(N3O)2
_chemical_formula_sum   'Ni1 H20 C22 S2 N6 O2'
_cell_volume   572.45527258
_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
  Ni  Ni0  1  0.50000345  0.49999958  0.50000080  1
  H  H1  1  0.21045885  0.65117523  0.40605716  1
  H  H2  1  0.78955006  0.34882120  0.59394645  1
  H  H3  1  0.39452453  0.73117048  0.37256289  1
  H  H4  1  0.60547989  0.26882754  0.62743731  1
  H  H5  1  0.24330173  0.18033385  0.43935980  1
  H  H6  1  0.75670525  0.81966812  0.56063904  1
  H  H7  1  0.01964446  0.94906063  0.22041511  1
  H  H8  1  0.98034972  0.05094891  0.77958488  1
  H  H9  1  0.14462849  0.22592826  0.95319221  1
  H  H10  1  0.85537366  0.77407922  0.04680771  1
  H  H11  1  0.36355000  0.44237166  0.18386216  1
  H  H12  1  0.63646470  0.55762846  0.81613676  1
  H  H13  1  0.63958653  0.01699611  0.41793938  1
  H  H14  1  0.36040625  0.98300140  0.58205951  1
  H  H15  1  0.68001422  0.16072117  0.25157416  1
  H  H16  1  0.31997833  0.83927435  0.74842284  1
  H  H17  1  0.28892513  0.73356688  0.88855495  1
  H  H18  1  0.71106250  0.26642570  0.11144425  1
  H  H19  1  0.25794415  0.61184015  0.07262872  1
  H  H20  1  0.74204788  0.38815558  0.92737361  1
  C  C21  1  0.21476948  0.18557636  0.32991628  1
  C  C22  1  0.78523618  0.81442774  0.67008322  1
  C  C23  1  0.09119067  0.05634380  0.20651935  1
  C  C24  1  0.90880850  0.94366353  0.79348022  1
  C  C25  1  0.06301954  0.06662272  0.06633940  1
  C  C26  1  0.93697826  0.93338572  0.93366076  1
  C  C27  1  0.16051672  0.20944422  0.05816439  1
  C  C28  1  0.83948864  0.79056128  0.94183508  1
  C  C29  1  0.28257055  0.33223169  0.18702107  1
  C  C30  1  0.71743663  0.66777185  0.81297815  1
  C  C31  1  0.78124357  0.56500200  0.32166975  1
  C  C32  1  0.21876578  0.43500043  0.67833217  1
  C  C33  1  0.56630139  0.95672247  0.29926495  1
  C  C34  1  0.43369179  0.04327467  0.70073347  1
  C  C35  1  0.59009640  0.03632364  0.20407470  1
  C  C36  1  0.40989555  0.96367181  0.79592192  1
  C  C37  1  0.49070745  0.95958679  0.05215812  1
  C  C38  1  0.50928385  0.04040749  0.94783830  1
  C  C39  1  0.37191552  0.80212079  0.00448344  1
  C  C40  1  0.62807561  0.19787352  0.99551476  1
  C  C41  1  0.35466518  0.73201523  0.10734436  1
  C  C42  1  0.64532628  0.26798068  0.89265544  1
  S  S43  1  0.92164450  0.61999943  0.23216204  1
  S  S44  1  0.07835947  0.38000635  0.76783743  1
  N  N45  1  0.67615606  0.52717311  0.38584612  1
  N  N46  1  0.32385286  0.47282638  0.61415446  1
  N  N47  1  0.30910374  0.32089012  0.32036287  1
  N  N48  1  0.69090562  0.67911174  0.67963659  1
  N  N49  1  0.44936393  0.80727686  0.25277219  1
  N  N50  1  0.55063049  0.19271965  0.74722710  1
  O  O51  1  0.35409494  0.68871788  0.44689206  1
  O  O52  1  0.64591355  0.31128018  0.55310987  1
