# generated using pymatgen
data_CrCo2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49947409
_cell_length_b   11.10411599
_cell_length_c   11.34736048
_cell_angle_alpha   90.94412246
_cell_angle_beta   111.13068601
_cell_angle_gamma   89.48171021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCo2H36C36S4(NO8)2
_chemical_formula_sum   'Cr1 Co2 H36 C36 S4 N2 O16'
_cell_volume   998.80271773
_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
  Co  Co0  1  0.82602954  0.83576987  0.92765486  1
  Co  Co1  1  0.17396092  0.16423907  0.07234170  1
  Cr  Cr2  1  0.49999595  0.00000388  0.00000226  1
  H  H3  1  0.91855800  0.00873227  0.83222691  1
  H  H4  1  0.08142325  0.99127597  0.16776275  1
  H  H5  1  0.79964786  0.93240664  0.71591475  1
  H  H6  1  0.20034401  0.06759206  0.28407708  1
  H  H7  1  0.67186687  0.52943723  0.07257407  1
  H  H8  1  0.32817267  0.47057733  0.92743476  1
  H  H9  1  0.58708367  0.35872041  0.17474425  1
  H  H10  1  0.41295218  0.64128431  0.82524925  1
  H  H11  1  0.48817077  0.39747899  0.35376156  1
  H  H12  1  0.51184037  0.60251177  0.64622237  1
  H  H13  1  0.47929051  0.60866644  0.43182436  1
  H  H14  1  0.52072256  0.39131799  0.56817656  1
  H  H15  1  0.10637743  0.87156749  0.70427918  1
  H  H16  1  0.89361543  0.12843382  0.29572371  1
  H  H17  1  0.87874891  0.86212874  0.49359720  1
  H  H18  1  0.12124637  0.13786930  0.50640344  1
  H  H19  1  0.94867436  0.83303199  0.30006318  1
  H  H20  1  0.05132646  0.16695928  0.69994029  1
  H  H21  1  0.24930437  0.81445348  0.31901976  1
  H  H22  1  0.75069854  0.18553385  0.68098929  1
  H  H23  1  0.76104624  0.19209578  0.01312927  1
  H  H24  1  0.23893366  0.80791784  0.98685914  1
  H  H25  1  0.90811729  0.71104309  0.70556672  1
  H  H26  1  0.09188922  0.28895082  0.29442814  1
  H  H27  1  0.93589408  0.58067602  0.57172757  1
  H  H28  1  0.06409109  0.41930994  0.42826825  1
  H  H29  1  0.83267205  0.44009543  0.56742807  1
  H  H30  1  0.16731487  0.55989251  0.43257961  1
  H  H31  1  0.05627934  0.44919586  0.63890165  1
  H  H32  1  0.94370851  0.55079208  0.36109858  1
  H  H33  1  0.80782035  0.43236372  0.84997233  1
  H  H34  1  0.19218437  0.56764600  0.15004401  1
  H  H35  1  0.03091126  0.44267347  0.91964067  1
  H  H36  1  0.96909611  0.55732288  0.08036248  1
  H  H37  1  0.93852137  0.34774015  0.78469039  1
  H  H38  1  0.06146170  0.65225758  0.21531555  1
  C  C39  1  0.56391698  0.68689565  0.29237391  1
  C  C40  1  0.43609295  0.31310162  0.70763024  1
  C  C41  1  0.61425184  0.66605394  0.18746126  1
  C  C42  1  0.38576108  0.33395136  0.81254302  1
  C  C43  1  0.62711983  0.54634087  0.15009025  1
  C  C44  1  0.37290861  0.45366677  0.84991380  1
  C  C45  1  0.58155242  0.45042751  0.20873261  1
  C  C46  1  0.41847490  0.54957523  0.79126339  1
  C  C47  1  0.52691832  0.47221768  0.30947535  1
  C  C48  1  0.47309786  0.52777637  0.69051594  1
  C  C49  1  0.52035478  0.59001209  0.35258503  1
  C  C50  1  0.47965792  0.40997902  0.64741396  1
  C  C51  1  0.65150812  0.76493055  0.11366331  1
  C  C52  1  0.34849460  0.23507923  0.88634139  1
  C  C53  1  0.34679285  0.83168114  0.52274508  1
  C  C54  1  0.65320490  0.16831329  0.47726277  1
  C  C55  1  0.30968630  0.84668679  0.63396136  1
  C  C56  1  0.69030783  0.15331397  0.36604426  1
  C  C57  1  0.13866660  0.85741193  0.62030665  1
  C  C58  1  0.86132747  0.14258755  0.37969726  1
  C  C59  1  0.01004050  0.85172618  0.50163235  1
  C  C60  1  0.98995593  0.14827106  0.49837073  1
  C  C61  1  0.04909662  0.83604578  0.39298240  1
  C  C62  1  0.95090313  0.16394773  0.60702185  1
  C  C63  1  0.21739993  0.82551297  0.40349860  1
  C  C64  1  0.78260039  0.17447837  0.59650870  1
  C  C65  1  0.44230494  0.85342274  0.76383423  1
  C  C66  1  0.55768557  0.14658590  0.23617062  1
  C  C67  1  0.80296004  0.11213548  0.97379861  1
  C  C68  1  0.19702614  0.88787484  0.02619775  1
  C  C69  1  0.91165358  0.64368986  0.77693980  1
  C  C70  1  0.08834719  0.35630889  0.22305861  1
  C  C71  1  0.93783835  0.49809262  0.62368957  1
  C  C72  1  0.06215095  0.50189650  0.37631222  1
  C  C73  1  0.92482141  0.43276091  0.82970327  1
  C  C74  1  0.07517722  0.56723964  0.17030436  1
  S  S75  1  0.55667423  0.83297943  0.35096451  1
  S  S76  1  0.44333180  0.16701408  0.64904492  1
  S  S77  1  0.55694565  0.82187847  0.53226607  1
  S  S78  1  0.44305226  0.17811211  0.46774183  1
  N  N79  1  0.92333093  0.52923141  0.74424937  1
  N  N80  1  0.07666633  0.47076493  0.25575347  1
  O  O81  1  0.74488126  0.74171761  0.05093655  1
  O  O82  1  0.25512162  0.25829621  0.94906757  1
  O  O83  1  0.58563423  0.86850025  0.11979153  1
  O  O84  1  0.41435769  0.13150651  0.88021225  1
  O  O85  1  0.59175686  0.82203900  0.77971256  1
  O  O86  1  0.40823653  0.17797491  0.22029419  1
  O  O87  1  0.39174785  0.88653972  0.85420817  1
  O  O88  1  0.60824137  0.11346882  0.14579574  1
  O  O89  1  0.72325192  0.01157931  0.96810269  1
  O  O90  1  0.27674094  0.98842914  0.03190203  1
  O  O91  1  0.92706292  0.12164201  0.93798946  1
  O  O92  1  0.07292367  0.87836789  0.06200621  1
  O  O93  1  0.90552258  0.67366166  0.88303277  1
  O  O94  1  0.09447576  0.32634292  0.11696345  1
  O  O95  1  0.90187513  0.92667900  0.79157714  1
  O  O96  1  0.09811454  0.07332814  0.20841752  1
