# generated using pymatgen
data_CrNi2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49654034
_cell_length_b   11.09897842
_cell_length_c   11.34194450
_cell_angle_alpha   90.94572588
_cell_angle_beta   111.12354176
_cell_angle_gamma   89.47101329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2H36C36S4(NO8)2
_chemical_formula_sum   'Cr1 Ni2 H36 C36 S4 N2 O16'
_cell_volume   997.56662036
_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  0.82020876  0.83600089  0.92667040  1
  Ni  Ni1  1  0.17978021  0.16400706  0.07332341  1
  Cr  Cr2  1  0.49999643  0.00000315  0.00000272  1
  H  H3  1  0.92155801  0.00856516  0.83299396  1
  H  H4  1  0.07842018  0.99144347  0.16699430  1
  H  H5  1  0.80000846  0.93470071  0.71552463  1
  H  H6  1  0.19998423  0.06529555  0.28446610  1
  H  H7  1  0.67107890  0.52983282  0.07265075  1
  H  H8  1  0.32896012  0.47018300  0.92735876  1
  H  H9  1  0.58712399  0.35884013  0.17501106  1
  H  H10  1  0.41291010  0.64116473  0.82498034  1
  H  H11  1  0.48835888  0.39757733  0.35434274  1
  H  H12  1  0.51165449  0.60241235  0.64564248  1
  H  H13  1  0.47884879  0.60875575  0.43205928  1
  H  H14  1  0.52116517  0.39122731  0.56794256  1
  H  H15  1  0.10861358  0.87104020  0.70402883  1
  H  H16  1  0.89137946  0.12896020  0.29597381  1
  H  H17  1  0.87933306  0.86202058  0.49362810  1
  H  H18  1  0.12066241  0.13797788  0.50637320  1
  H  H19  1  0.94804382  0.83301333  0.29952592  1
  H  H20  1  0.05195665  0.16697855  0.70047782  1
  H  H21  1  0.24805435  0.81444741  0.31736475  1
  H  H22  1  0.75194753  0.18554069  0.68264444  1
  H  H23  1  0.76305255  0.19015574  0.01151043  1
  H  H24  1  0.23692804  0.80985497  0.98847842  1
  H  H25  1  0.90790278  0.71134155  0.70538295  1
  H  H26  1  0.09210437  0.28865349  0.29461211  1
  H  H27  1  0.93541846  0.58136994  0.57164695  1
  H  H28  1  0.06456594  0.41861553  0.42834899  1
  H  H29  1  0.83231367  0.44072751  0.56718135  1
  H  H30  1  0.16767323  0.55925958  0.43282719  1
  H  H31  1  0.05629623  0.45010194  0.63866494  1
  H  H32  1  0.94369235  0.54988452  0.36133568  1
  H  H33  1  0.80737482  0.43259602  0.84966064  1
  H  H34  1  0.19262833  0.56741261  0.15035453  1
  H  H35  1  0.03087789  0.44253674  0.91991575  1
  H  H36  1  0.96912680  0.55746057  0.08008703  1
  H  H37  1  0.93849203  0.34800752  0.78481660  1
  H  H38  1  0.06149224  0.65198995  0.21518942  1
  C  C39  1  0.56357176  0.68732065  0.29269759  1
  C  C40  1  0.43644136  0.31267713  0.70730962  1
  C  C41  1  0.61477075  0.66638322  0.18807866  1
  C  C42  1  0.38524491  0.33362319  0.81192866  1
  C  C43  1  0.62725386  0.54647318  0.15065905  1
  C  C44  1  0.37277579  0.45353612  0.84934656  1
  C  C45  1  0.58160593  0.45045539  0.20929390  1
  C  C46  1  0.41842187  0.54954755  0.79070279  1
  C  C47  1  0.52701358  0.47238088  0.30997176  1
  C  C48  1  0.47300498  0.52761421  0.69002195  1
  C  C49  1  0.52020268  0.59052570  0.35281255  1
  C  C50  1  0.47981140  0.40946615  0.64718883  1
  C  C51  1  0.65134109  0.76550057  0.11411377  1
  C  C52  1  0.34865881  0.23451009  0.88589119  1
  C  C53  1  0.34730954  0.83107399  0.52147552  1
  C  C54  1  0.65268868  0.16892177  0.47853251  1
  C  C55  1  0.31038072  0.84590552  0.63306483  1
  C  C56  1  0.68961263  0.15409565  0.36694118  1
  C  C57  1  0.13964440  0.85664674  0.61976216  1
  C  C58  1  0.86034934  0.14335293  0.38024117  1
  C  C59  1  0.01031750  0.85134864  0.50124721  1
  C  C60  1  0.98967777  0.14864887  0.49875614  1
  C  C61  1  0.04877917  0.83594894  0.39239254  1
  C  C62  1  0.95121940  0.16404427  0.60761219  1
  C  C63  1  0.21728209  0.82547514  0.40243633  1
  C  C64  1  0.78271764  0.17451641  0.59757228  1
  C  C65  1  0.44318123  0.85218868  0.76319711  1
  C  C66  1  0.55681060  0.14781948  0.23680564  1
  C  C67  1  0.80817901  0.11108215  0.97356805  1
  C  C68  1  0.19180673  0.88892749  0.02642872  1
  C  C69  1  0.91058533  0.64429070  0.77693694  1
  C  C70  1  0.08941707  0.35570802  0.22306040  1
  C  C71  1  0.93759892  0.49870307  0.62353770  1
  C  C72  1  0.06239095  0.50128519  0.37646402  1
  C  C73  1  0.92477788  0.43305988  0.82977713  1
  C  C74  1  0.07521935  0.56694065  0.17022978  1
  S  S75  1  0.55442602  0.83476849  0.34976873  1
  S  S76  1  0.44557917  0.16522748  0.65024464  1
  S  S77  1  0.55836079  0.82175598  0.53058386  1
  S  S78  1  0.44163890  0.17823496  0.46942348  1
  N  N79  1  0.92331010  0.52965586  0.74443873  1
  N  N80  1  0.07668710  0.47034085  0.25556330  1
  O  O81  1  0.74277901  0.74278810  0.04970900  1
  O  O82  1  0.25721944  0.25722909  0.95029226  1
  O  O83  1  0.58637341  0.86945491  0.12128086  1
  O  O84  1  0.41361857  0.13055186  0.87872537  1
  O  O85  1  0.59294646  0.82221392  0.77806421  1
  O  O86  1  0.40704601  0.17779729  0.22193429  1
  O  O87  1  0.39313599  0.88389548  0.85425475  1
  O  O88  1  0.60685897  0.11611206  0.14575042  1
  O  O89  1  0.72846308  0.01011797  0.96832576  1
  O  O90  1  0.27152988  0.98989051  0.03167702  1
  O  O91  1  0.93394092  0.12198279  0.93984916  1
  O  O92  1  0.06604242  0.87802741  0.06014549  1
  O  O93  1  0.90244230  0.67533414  0.88224828  1
  O  O94  1  0.09755669  0.32467066  0.11774674  1
  O  O95  1  0.90067844  0.92668513  0.79204124  1
  O  O96  1  0.09931104  0.07332137  0.20795307  1
