# generated using pymatgen
data_NiH22C14N2Cl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34171420
_cell_length_b   9.33651565
_cell_length_c   13.01813234
_cell_angle_alpha   110.01776628
_cell_angle_beta   90.00032493
_cell_angle_gamma   89.99988285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH22C14N2Cl2O
_chemical_formula_sum   'Ni2 H44 C28 N4 Cl4 O2'
_cell_volume   838.43184353
_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
  Ni  Ni0  1  0.64543898  0.46068614  0.74724785  1
  Ni  Ni1  1  0.14543758  0.53931341  0.25275102  1
  H  H2  1  0.17476428  0.65199555  0.59446940  1
  H  H3  1  0.67476621  0.34800696  0.40553312  1
  H  H4  1  0.88254903  0.51979087  0.58717948  1
  H  H5  1  0.38254320  0.48019997  0.41281890  1
  H  H6  1  0.94863537  0.51760605  0.90600671  1
  H  H7  1  0.44863354  0.48239655  0.09399493  1
  H  H8  1  0.25043361  0.63848794  0.92207899  1
  H  H9  1  0.75043407  0.36151801  0.07792471  1
  H  H10  1  0.13804634  0.90554212  0.74921329  1
  H  H11  1  0.63804508  0.09445643  0.25078605  1
  H  H12  1  0.27580110  0.04069762  0.71554394  1
  H  H13  1  0.77580251  0.95930177  0.28445490  1
  H  H14  1  0.36820796  0.15752230  0.91153401  1
  H  H15  1  0.86820911  0.84247832  0.08846635  1
  H  H16  1  0.30677528  0.93569583  0.97363400  1
  H  H17  1  0.80677599  0.06430476  0.02636567  1
  H  H18  1  0.07135733  0.95016876  0.95192150  1
  H  H19  1  0.57135752  0.04983106  0.04807661  1
  H  H20  1  0.18585963  0.10133315  0.05404564  1
  H  H21  1  0.68586046  0.89866657  0.94595316  1
  H  H22  1  0.08113467  0.29705456  0.97057191  1
  H  H23  1  0.58113697  0.70294541  0.02942366  1
  H  H24  1  0.95722583  0.15465225  0.86813918  1
  H  H25  1  0.45722623  0.84534606  0.13185581  1
  H  H26  1  0.12463009  0.26508642  0.82997835  1
  H  H27  1  0.62463048  0.73491088  0.17001760  1
  H  H28  1  0.70515253  0.87845709  0.76079208  1
  H  H29  1  0.20515170  0.12154201  0.23920752  1
  H  H30  1  0.60407896  0.06310397  0.80237779  1
  H  H31  1  0.10407598  0.93689607  0.19762257  1
  H  H32  1  0.51890053  0.03494110  0.61714106  1
  H  H33  1  0.01890165  0.96505958  0.38285947  1
  H  H34  1  0.82145905  0.02691939  0.53788294  1
  H  H35  1  0.32146287  0.97308233  0.46211718  1
  H  H36  1  0.91411297  0.93424362  0.62465344  1
  H  H37  1  0.41411338  0.06575692  0.37534608  1
  H  H38  1  0.82821422  0.12466177  0.68120296  1
  H  H39  1  0.32821454  0.87533926  0.31879764  1
  H  H40  1  0.60902092  0.80309700  0.45774369  1
  H  H41  1  0.10902353  0.19690314  0.54225686  1
  H  H42  1  0.44448951  0.75822825  0.54286076  1
  H  H43  1  0.94448966  0.24177149  0.45713944  1
  H  H44  1  0.67711445  0.71029692  0.55000746  1
  H  H45  1  0.17711426  0.28970459  0.44999368  1
  C  C46  1  0.23648153  0.66138057  0.76093532  1
  C  C47  1  0.73648204  0.33862171  0.23906658  1
  C  C48  1  0.13045952  0.62578712  0.66594666  1
  C  C49  1  0.63046030  0.37421420  0.33405488  1
  C  C50  1  0.96609837  0.55014141  0.66074376  1
  C  C51  1  0.46609569  0.44985596  0.33925616  1
  C  C52  1  0.00332356  0.54796814  0.83841136  1
  C  C53  1  0.50332286  0.45203411  0.16159026  1
  C  C54  1  0.17268454  0.61743946  0.84717395  1
  C  C55  1  0.67268437  0.38256467  0.15282854  1
  C  C56  1  0.41638849  0.74001592  0.76827831  1
  C  C57  1  0.91638755  0.25998591  0.23172393  1
  C  C58  1  0.26003777  0.97806615  0.77274641  1
  C  C59  1  0.76003698  0.02193339  0.22725311  1
  C  C60  1  0.23864321  0.09430892  0.88934187  1
  C  C61  1  0.73864449  0.90569146  0.11065771  1
  C  C62  1  0.19855696  0.01588262  0.97196819  1
  C  C63  1  0.69855786  0.98411760  0.02803076  1
  C  C64  1  0.09128094  0.20919627  0.88927443  1
  C  C65  1  0.59128212  0.79080301  0.11072202  1
  C  C66  1  0.59538480  0.94625841  0.74331382  1
  C  C67  1  0.09538378  0.05374196  0.25668664  1
  C  C68  1  0.61814355  0.95195675  0.62727592  1
  C  C69  1  0.11814472  0.04804371  0.37272463  1
  C  C70  1  0.80744540  0.01304714  0.61775857  1
  C  C71  1  0.30744681  0.98695408  0.38224175  1
  C  C72  1  0.58484885  0.79700537  0.53942602  1
  C  C73  1  0.08484990  0.20299498  0.46057421  1
  N  N74  1  0.90103019  0.51606221  0.74675168  1
  N  N75  1  0.40102856  0.48393719  0.25324853  1
  N  N76  1  0.42056874  0.87960060  0.75919036  1
  N  N77  1  0.92056666  0.12039988  0.24081030  1
  Cl  Cl78  1  0.54172585  0.32705360  0.58157916  1
  Cl  Cl79  1  0.04172617  0.67294424  0.41841984  1
  Cl  Cl80  1  0.58753900  0.36988041  0.88103006  1
  Cl  Cl81  1  0.08753913  0.63011772  0.11896771  1
  O  O82  1  0.56421082  0.67961110  0.78340110  1
  O  O83  1  0.06421033  0.32038918  0.21660100  1
