# generated using pymatgen
data_Cr2NiH36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49863595
_cell_length_b   11.10360069
_cell_length_c   11.34764958
_cell_angle_alpha   90.95127719
_cell_angle_beta   111.14025653
_cell_angle_gamma   89.47930939
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiH36C36S4(NO8)2
_chemical_formula_sum   'Cr2 Ni1 H36 C36 S4 N2 O16'
_cell_volume   998.61679301
_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
  Cr  Cr0  1  0.81901563  0.83862786  0.92549217  1
  Cr  Cr1  1  0.18096726  0.16137858  0.07450091  1
  Ni  Ni2  1  0.49998787  -0.00000006  0.00000226  1
  H  H3  1  0.91902151  0.01123027  0.83447428  1
  H  H4  1  0.08094776  0.98877782  0.16553397  1
  H  H5  1  0.79982787  0.93072142  0.71781103  1
  H  H6  1  0.20016100  0.06926630  0.28219180  1
  H  H7  1  0.67186300  0.52798944  0.07160315  1
  H  H8  1  0.32817972  0.47202600  0.92840221  1
  H  H9  1  0.58731465  0.35790316  0.17445129  1
  H  H10  1  0.41272264  0.64210294  0.82553922  1
  H  H11  1  0.48814399  0.39734991  0.35351537  1
  H  H12  1  0.51186593  0.60264351  0.64646529  1
  H  H13  1  0.47980307  0.60882091  0.43076532  1
  H  H14  1  0.52021164  0.39116473  0.56923066  1
  H  H15  1  0.10934504  0.87092042  0.70435473  1
  H  H16  1  0.89065818  0.12908119  0.29565206  1
  H  H17  1  0.88044395  0.86215529  0.49423007  1
  H  H18  1  0.11955963  0.13784110  0.50577767  1
  H  H19  1  0.94819048  0.83276843  0.30019610  1
  H  H20  1  0.05181338  0.16722314  0.69981183  1
  H  H21  1  0.24898456  0.81375482  0.31814690  1
  H  H22  1  0.75102084  0.18623433  0.68186281  1
  H  H23  1  0.76296295  0.18909720  0.00851029  1
  H  H24  1  0.23699817  0.81089330  0.99147070  1
  H  H25  1  0.90814780  0.71223633  0.70390373  1
  H  H26  1  0.09185931  0.28776387  0.29609027  1
  H  H27  1  0.93601545  0.58102313  0.57265027  1
  H  H28  1  0.06397052  0.41896559  0.42734875  1
  H  H29  1  0.83266857  0.44078844  0.56943084  1
  H  H30  1  0.16731785  0.55920299  0.43058152  1
  H  H31  1  0.05607741  0.44979830  0.64064224  1
  H  H32  1  0.94391046  0.55019285  0.35936408  1
  H  H33  1  0.80753137  0.43173908  0.85042562  1
  H  H34  1  0.19247247  0.56827280  0.14959340  1
  H  H35  1  0.03149362  0.44176231  0.92067937  1
  H  H36  1  0.96851122  0.55823833  0.07932600  1
  H  H37  1  0.93830751  0.34962598  0.78400612  1
  H  H38  1  0.06167594  0.65037948  0.21600116  1
  C  C39  1  0.56508969  0.68656239  0.29132656  1
  C  C40  1  0.43492480  0.31343601  0.70867419  1
  C  C41  1  0.61669402  0.66551965  0.18672687  1
  C  C42  1  0.38332566  0.33448762  0.81327518  1
  C  C43  1  0.62752509  0.54555906  0.14916517  1
  C  C44  1  0.37250734  0.45445019  0.85083585  1
  C  C45  1  0.58129603  0.44972243  0.20794511  1
  C  C46  1  0.41873285  0.55028170  0.79204765  1
  C  C47  1  0.52666024  0.47185682  0.30864161  1
  C  C48  1  0.47335610  0.52813940  0.69134629  1
  C  C49  1  0.52061366  0.58993022  0.35138385  1
  C  C50  1  0.47940048  0.41006286  0.64861052  1
  C  C51  1  0.65384988  0.76592393  0.11446788  1
  C  C52  1  0.34615626  0.23408935  0.88553521  1
  C  C53  1  0.34819481  0.83232443  0.52197980  1
  C  C54  1  0.65181042  0.16766817  0.47802897  1
  C  C55  1  0.31251960  0.84591572  0.63414289  1
  C  C56  1  0.68748068  0.15408394  0.36586395  1
  C  C57  1  0.14128862  0.85726045  0.62029691  1
  C  C58  1  0.85871314  0.14273863  0.37970966  1
  C  C59  1  0.01167752  0.85216982  0.50196692  1
  C  C60  1  0.98832567  0.14782658  0.49804021  1
  C  C61  1  0.04949062  0.83675922  0.39281010  1
  C  C62  1  0.95051361  0.16323351  0.60719782  1
  C  C63  1  0.21795116  0.82640268  0.40291332  1
  C  C64  1  0.78205343  0.17358825  0.59709578  1
  C  C65  1  0.44269946  0.85084126  0.76580332  1
  C  C66  1  0.55729270  0.14916638  0.23420230  1
  C  C67  1  0.81440314  0.11010893  0.97502754  1
  C  C68  1  0.18557049  0.88988862  0.02495430  1
  C  C69  1  0.91003030  0.64569638  0.77571158  1
  C  C70  1  0.08996219  0.35430932  0.22428419  1
  C  C71  1  0.93784636  0.49897484  0.62525105  1
  C  C72  1  0.06214261  0.50101810  0.37475492  1
  C  C73  1  0.92494283  0.43369442  0.83077664  1
  C  C74  1  0.07505426  0.56631261  0.16923326  1
  S  S75  1  0.55787675  0.83238197  0.35017763  1
  S  S76  1  0.44212948  0.16761144  0.64983016  1
  S  S77  1  0.55898891  0.82277406  0.53276669  1
  S  S78  1  0.44101489  0.17721295  0.46724073  1
  N  N79  1  0.92367232  0.53120664  0.74612518  1
  N  N80  1  0.07632185  0.46879648  0.25388007  1
  O  O81  1  0.74742519  0.74308253  0.04892368  1
  O  O82  1  0.25257909  0.25693895  0.95107543  1
  O  O83  1  0.59288838  0.86854562  0.12324524  1
  O  O84  1  0.40711822  0.13146541  0.87676648  1
  O  O85  1  0.59636349  0.82077242  0.78290881  1
  O  O86  1  0.40362840  0.17923573  0.21709429  1
  O  O87  1  0.39203011  0.87865738  0.85511899  1
  O  O88  1  0.60796152  0.12134770  0.14488692  1
  O  O89  1  0.73850820  0.00864487  0.96786639  1
  O  O90  1  0.26148579  0.99134693  0.03213320  1
  O  O91  1  0.94286270  0.12282295  0.94222934  1
  O  O92  1  0.05710514  0.87718369  0.05774704  1
  O  O93  1  0.90105090  0.67937597  0.88167320  1
  O  O94  1  0.09892713  0.32063584  0.11831584  1
  O  O95  1  0.89638691  0.92703054  0.79794893  1
  O  O96  1  0.10360540  0.07297547  0.20205341  1
