# generated using pymatgen
data_CrNiH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06164607
_cell_length_b   12.22925570
_cell_length_c   11.36368639
_cell_angle_alpha   79.71361170
_cell_angle_beta   80.91331373
_cell_angle_gamma   70.75552973
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiH40C40(N2O)8
_chemical_formula_sum   'Cr1 Ni1 H40 C40 N16 O8'
_cell_volume   1034.78378093
_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  0.00000020  -0.00000053  -0.00000104  1
  Ni  Ni1  1  0.49999798  0.50000466  0.50000155  1
  H  H2  1  0.23372804  0.43389074  0.83550071  1
  H  H3  1  0.76627426  0.56610659  0.16450321  1
  H  H4  1  0.81576046  0.37534810  0.09878003  1
  H  H5  1  0.18423991  0.62464999  0.90122319  1
  H  H6  1  0.69948169  0.09843237  0.82620922  1
  H  H7  1  0.30052169  0.90156660  0.17378867  1
  H  H8  1  0.65052558  0.10308460  0.19326973  1
  H  H9  1  0.34947583  0.89691615  0.80672724  1
  H  H10  1  0.33013249  0.21367239  0.11716884  1
  H  H11  1  0.66986859  0.78632535  0.88282789  1
  H  H12  1  0.37126801  0.19190202  0.87970141  1
  H  H13  1  0.62873428  0.80809482  0.12029555  1
  H  H14  1  0.08914855  0.15588271  0.75705139  1
  H  H15  1  0.91085110  0.84411877  0.24295157  1
  H  H16  1  0.97610615  0.83894083  0.80986731  1
  H  H17  1  0.02390442  0.16105663  0.19012431  1
  H  H18  1  0.09978958  0.87618574  0.57626582  1
  H  H19  1  0.90022694  0.12381809  0.42372784  1
  H  H20  1  0.15001651  0.08716521  0.54556033  1
  H  H21  1  0.84999304  0.91283975  0.45444135  1
  H  H22  1  0.42528602  0.19542953  0.37580264  1
  H  H23  1  0.57471511  0.80457414  0.62419420  1
  H  H24  1  0.62325390  0.97221467  0.69439170  1
  H  H25  1  0.37675259  0.02778780  0.30560311  1
  H  H26  1  0.36944827  0.69855533  0.28836638  1
  H  H27  1  0.63054072  0.30145015  0.71163460  1
  H  H28  1  0.55671159  0.33588718  0.30968903  1
  H  H29  1  0.44329237  0.66411912  0.69031519  1
  H  H30  1  0.42528773  0.41732778  0.09481671  1
  H  H31  1  0.57471600  0.58267354  0.90518722  1
  H  H32  1  0.31369261  0.65316265  0.08412025  1
  H  H33  1  0.68629579  0.34683883  0.91588315  1
  H  H34  1  0.22223467  0.39026989  0.63700092  1
  H  H35  1  0.77777091  0.60973284  0.36299800  1
  H  H36  1  0.16265649  0.72275812  0.46016977  1
  H  H37  1  0.83733046  0.27724795  0.53983554  1
  H  H38  1  0.83961424  0.71672803  0.56485727  1
  H  H39  1  0.16037480  0.28326750  0.43514450  1
  H  H40  1  0.89425100  0.50181475  0.69396279  1
  H  H41  1  0.10575184  0.49817988  0.30603881  1
  C  C42  1  0.04606756  0.27545187  0.91299886  1
  C  C43  1  0.95393184  0.72454719  0.08700222  1
  C  C44  1  0.02550933  0.38952255  0.96020423  1
  C  C45  1  0.97449247  0.61047495  0.03979897  1
  C  C46  1  0.12909665  0.46175160  0.90756369  1
  C  C47  1  0.87090552  0.53824561  0.09244019  1
  C  C48  1  0.89730502  0.42978410  0.05466874  1
  C  C49  1  0.10269653  0.57021307  0.94533509  1
  C  C50  1  0.61596838  0.11271090  0.10294501  1
  C  C51  1  0.38403326  0.88728807  0.89705293  1
  C  C52  1  0.45069605  0.16935256  0.06375257  1
  C  C53  1  0.54930490  0.83064540  0.93624451  1
  C  C54  1  0.46952606  0.15891039  0.94281350  1
  C  C55  1  0.53047582  0.84108704  0.05718380  1
  C  C56  1  0.01210876  0.91466170  0.76408973  1
  C  C57  1  0.98789836  0.08533808  0.23590498  1
  C  C58  1  0.07579056  0.93389084  0.64440931  1
  C  C59  1  0.92421974  0.06611173  0.35558605  1
  C  C60  1  0.10677937  0.04057755  0.62866608  1
  C  C61  1  0.89322606  0.95942646  0.37133344  1
  C  C62  1  0.53945666  0.19914122  0.58682303  1
  C  C63  1  0.46054139  0.80086254  0.41317530  1
  C  C64  1  0.52195656  0.09582046  0.54165334  1
  C  C65  1  0.47804683  0.90418253  0.45834275  1
  C  C66  1  0.45530821  0.10996570  0.43131477  1
  C  C67  1  0.54469495  0.89003765  0.56868115  1
  C  C68  1  0.56789479  0.98485122  0.60951150  1
  C  C69  1  0.43211005  0.01515153  0.39048435  1
  C  C70  1  0.49092512  0.42586180  0.27520824  1
  C  C71  1  0.50907494  0.57414396  0.72479570  1
  C  C72  1  0.43049176  0.46835289  0.16292278  1
  C  C73  1  0.56950780  0.53164983  0.83708082  1
  C  C74  1  0.36776772  0.58856305  0.15828940  1
  C  C75  1  0.63222415  0.41144026  0.84171373  1
  C  C76  1  0.13119725  0.65129792  0.52008912  1
  C  C77  1  0.86879324  0.34870654  0.47991464  1
  C  C78  1  0.96577884  0.64885870  0.57625554  1
  C  C79  1  0.03421393  0.35114034  0.42374735  1
  C  C80  1  0.99141297  0.53883715  0.64075239  1
  C  C81  1  0.00858607  0.46116100  0.35924943  1
  N  N82  1  0.73340165  0.06865583  0.01025642  1
  N  N83  1  0.26660050  0.93134300  0.98974122  1
  N  N84  1  0.63821093  0.09599641  0.91268609  1
  N  N85  1  0.36179159  0.90400157  0.08731128  1
  N  N86  1  0.00342170  1.00602871  0.82031958  1
  N  N87  1  0.99657906  -0.00602944  0.17967808  1
  N  N88  1  0.06580863  0.08183967  0.73455777  1
  N  N89  1  0.93419080  0.91816246  0.26544309  1
  N  N90  1  0.46199305  0.51611844  0.33745353  1
  N  N91  1  0.53800220  0.48388793  0.66254907  1
  N  N92  1  0.38479086  0.61522361  0.26495045  1
  N  N93  1  0.61519761  0.38478234  0.73505318  1
  N  N94  1  0.25259336  0.54629845  0.54768601  1
  N  N95  1  0.74740245  0.45370757  0.45231713  1
  N  N96  1  0.16483496  0.47937723  0.62457565  1
  N  N97  1  0.83516581  0.52062482  0.37542628  1
  O  O98  1  0.99512808  0.19531337  0.98214073  1
  O  O99  1  0.00487117  0.80468515  0.01785825  1
  O  O100  1  0.11274528  0.26883879  0.80419410  1
  O  O101  1  0.88725535  0.73116181  0.19580663  1
  O  O102  1  0.44497233  0.29944857  0.54463372  1
  O  O103  1  0.55502268  0.70055417  0.45536623  1
  O  O104  1  0.65015512  0.17834601  0.66338166  1
  O  O105  1  0.34984126  0.82165851  0.33661799  1
