# generated using pymatgen
data_NiH20C18S2(N2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33009150
_cell_length_b   10.22858171
_cell_length_c   10.51071876
_cell_angle_alpha   107.04930274
_cell_angle_beta   99.82617672
_cell_angle_gamma   103.13908207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH20C18S2(N2O3)2
_chemical_formula_sum   'Ni1 H20 C18 S2 N4 O6'
_cell_volume   515.88962324
_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  0.49999895  0.49999935  0.00000112  1
  H  H1  1  0.36347847  0.86191032  0.27506973  1
  H  H2  1  0.63651944  0.13809034  0.72492880  1
  H  H3  1  0.25067819  0.08290565  0.38366243  1
  H  H4  1  0.74932070  0.91709568  0.61633643  1
  H  H5  1  0.72052235  0.31003852  0.19286296  1
  H  H6  1  0.27948184  0.68996247  0.80713768  1
  H  H7  1  0.87154858  0.10001995  0.08613200  1
  H  H8  1  0.12845085  0.89998011  0.91386665  1
  H  H9  1  0.17937351  0.28613283  0.35678712  1
  H  H10  1  0.82063076  0.71386957  0.64321436  1
  H  H11  1  0.35690715  0.37690723  0.26297436  1
  H  H12  1  0.64309787  0.62309532  0.73702748  1
  H  H13  1  0.76035080  0.47736752  0.46562084  1
  H  H14  1  0.23965380  0.52263386  0.53438135  1
  H  H15  1  0.57938707  0.38747150  0.55674407  1
  H  H16  1  0.42061597  0.61252986  0.44325765  1
  H  H17  1  0.87984896  0.67201451  0.96874302  1
  H  H18  1  0.12014609  0.32798377  0.03125555  1
  H  H19  1  0.95128916  0.52546302  0.89280148  1
  H  H20  1  0.04870951  0.47453566  0.10720097  1
  C  C21  1  0.67564405  0.82469194  0.09181689  1
  C  C22  1  0.32435386  0.17530749  0.90818225  1
  C  C23  1  0.62469773  0.96104218  0.16914687  1
  C  C24  1  0.37530075  0.03895787  0.83085199  1
  C  C25  1  0.45211158  0.95902485  0.25559288  1
  C  C26  1  0.54788676  0.04097595  0.74440586  1
  C  C27  1  0.38314601  0.08017586  0.31518252  1
  C  C28  1  0.61685338  0.91982527  0.68481662  1
  C  C29  1  0.65286896  0.20879282  0.20920558  1
  C  C30  1  0.34713349  0.79120801  0.79079456  1
  C  C31  1  0.73273329  0.09075280  0.15077788  1
  C  C32  1  0.26726637  0.90924725  0.84922096  1
  C  C33  1  0.37771130  0.32746554  0.34230441  1
  C  C34  1  0.62229302  0.67253662  0.65769718  1
  C  C35  1  0.55924315  0.43776197  0.47774080  1
  C  C36  1  0.44076108  0.56223978  0.52226119  1
  C  C37  1  0.12310583  0.34995545  0.71341498  1
  C  C38  1  0.87689207  0.65004406  0.28658446  1
  S  S39  1  1.00860929  0.20920939  0.57787545  1
  S  S40  1  -0.00861246  0.79079347  0.42212234  1
  N  N41  1  0.20151048  0.45505159  0.81457579  1
  N  N42  1  0.79848312  0.54494407  0.18542406  1
  N  N43  1  0.47352385  0.20202452  0.28745028  1
  N  N44  1  0.52647971  0.79797728  0.71255068  1
  O  O45  1  0.49238802  0.71004182  0.07132583  1
  O  O46  1  0.50761416  0.28995756  0.92867799  1
  O  O47  1  0.88696380  0.83431155  0.05130189  1
  O  O48  1  0.11302966  0.16568794  0.94869298  1
  O  O49  1  0.80436641  0.56676002  0.91150128  1
  O  O50  1  0.19562986  0.43323761  0.08849976  1
