# generated using pymatgen
data_MnCo2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50459356
_cell_length_b   11.11223356
_cell_length_c   11.35587124
_cell_angle_alpha   90.96195447
_cell_angle_beta   111.13244991
_cell_angle_gamma   89.46301842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCo2H36C36S4(NO8)2
_chemical_formula_sum   'Mn1 Co2 H36 C36 S4 N2 O16'
_cell_volume   1000.86717204
_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  0.82231325  0.83574752  0.92741017  1
  Co  Co1  1  0.17768799  0.16425782  0.07258616  1
  Mn  Mn2  1  0.50001963  -0.00001542  -0.00001359  1
  H  H3  1  0.92438069  0.01001561  0.83057371  1
  H  H4  1  0.07560073  0.98999244  0.16941258  1
  H  H5  1  0.80028970  0.93271495  0.71862614  1
  H  H6  1  0.19970066  0.06728462  0.28136314  1
  H  H7  1  0.67141914  0.52565209  0.07353609  1
  H  H8  1  0.32861905  0.47436281  0.92647319  1
  H  H9  1  0.58539909  0.35608222  0.17494901  1
  H  H10  1  0.41463714  0.64392421  0.82504647  1
  H  H11  1  0.48621019  0.39501358  0.35412102  1
  H  H12  1  0.51380379  0.60497583  0.64586574  1
  H  H13  1  0.47855417  0.60618075  0.43190610  1
  H  H14  1  0.52145765  0.39380373  0.56809547  1
  H  H15  1  0.10731801  0.87163773  0.70104947  1
  H  H16  1  0.89267728  0.12836377  0.29895283  1
  H  H17  1  0.87785904  0.86244975  0.49120478  1
  H  H18  1  0.12213677  0.13754816  0.50879707  1
  H  H19  1  0.94520379  0.83350837  0.29683777  1
  H  H20  1  0.05479312  0.16648093  0.70316462  1
  H  H21  1  0.24504196  0.81477349  0.31419616  1
  H  H22  1  0.75495772  0.18521455  0.68580982  1
  H  H23  1  0.77294579  0.19116037  0.01174124  1
  H  H24  1  0.22703337  0.80884961  0.98824943  1
  H  H25  1  0.90819193  0.71098073  0.70603710  1
  H  H26  1  0.09181402  0.28901333  0.29395894  1
  H  H27  1  0.93606314  0.58052866  0.57193403  1
  H  H28  1  0.06392209  0.41945799  0.42806294  1
  H  H29  1  0.83281726  0.44001330  0.56755227  1
  H  H30  1  0.16717039  0.55997520  0.43245531  1
  H  H31  1  0.05636956  0.44913039  0.63914853  1
  H  H32  1  0.94361945  0.55085856  0.36085273  1
  H  H33  1  0.80799757  0.43256848  0.85008728  1
  H  H34  1  0.19200856  0.56744202  0.14993154  1
  H  H35  1  0.03092204  0.44248323  0.91930860  1
  H  H36  1  0.96908500  0.55751345  0.08069404  1
  H  H37  1  0.93812482  0.34767700  0.78463445  1
  H  H38  1  0.06185623  0.65232080  0.21537133  1
  C  C39  1  0.56663173  0.68398866  0.29435056  1
  C  C40  1  0.43337804  0.31600858  0.70565759  1
  C  C41  1  0.61857316  0.66255041  0.19061415  1
  C  C42  1  0.38144065  0.33745614  0.80939447  1
  C  C43  1  0.62830497  0.54309415  0.15177515  1
  C  C44  1  0.37172160  0.45691552  0.84822981  1
  C  C45  1  0.58090148  0.44753896  0.20962837  1
  C  C46  1  0.41912481  0.55246451  0.79036903  1
  C  C47  1  0.52609081  0.46955328  0.31018382  1
  C  C48  1  0.47392468  0.53044071  0.68980961  1
  C  C49  1  0.52045747  0.58741465  0.35323993  1
  C  C50  1  0.47955327  0.41257642  0.64676056  1
  C  C51  1  0.65988309  0.76287499  0.11976831  1
  C  C52  1  0.34011966  0.23714144  0.88024569  1
  C  C53  1  0.34460834  0.83088032  0.51792835  1
  C  C54  1  0.65538950  0.16911410  0.48207541  1
  C  C55  1  0.30845984  0.84366887  0.62951946  1
  C  C56  1  0.69153445  0.15633096  0.37048180  1
  C  C57  1  0.13842348  0.85663326  0.61684432  1
  C  C58  1  0.86157044  0.14336654  0.38315700  1
  C  C59  1  0.00883219  0.85204187  0.49868645  1
  C  C60  1  0.99116301  0.14795568  0.50131536  1
  C  C61  1  0.04646920  0.83624720  0.38948303  1
  C  C62  1  0.95352783  0.16374599  0.61052013  1
  C  C63  1  0.21439593  0.82579525  0.39909520  1
  C  C64  1  0.78560167  0.17419627  0.60090886  1
  C  C65  1  0.43983872  0.84495930  0.76109489  1
  C  C66  1  0.56015147  0.15504502  0.23890576  1
  C  C67  1  0.81825016  0.11347732  0.97088776  1
  C  C68  1  0.18173689  0.88653438  0.02910531  1
  C  C69  1  0.91142754  0.64351532  0.77703176  1
  C  C70  1  0.08857319  0.35648338  0.22296677  1
  C  C71  1  0.93790721  0.49800745  0.62381697  1
  C  C72  1  0.06208241  0.50198189  0.37618520  1
  C  C73  1  0.92472414  0.43276761  0.82953303  1
  C  C74  1  0.07527399  0.56723306  0.17047463  1
  S  S75  1  0.55708887  0.82999631  0.35117534  1
  S  S76  1  0.44291362  0.16999841  0.64883730  1
  S  S77  1  0.55510236  0.82024795  0.53066842  1
  S  S78  1  0.44489763  0.17973984  0.46934292  1
  N  N79  1  0.92322448  0.52913159  0.74418816  1
  N  N80  1  0.07677234  0.47086479  0.25581507  1
  O  O81  1  0.74320192  0.73584606  0.04985202  1
  O  O82  1  0.25679430  0.26418125  0.95015454  1
  O  O83  1  0.60767257  0.86777865  0.13420350  1
  O  O84  1  0.39233180  0.13223594  0.86582874  1
  O  O85  1  0.59247169  0.82225198  0.77417129  1
  O  O86  1  0.40752030  0.17775488  0.22583650  1
  O  O87  1  0.38843273  0.86338903  0.85209594  1
  O  O88  1  0.61154340  0.13661869  0.14789880  1
  O  O89  1  0.74687575  0.01212996  0.96870560  1
  O  O90  1  0.25311036  0.98787991  0.03128213  1
  O  O91  1  0.93663773  0.13077271  0.92951001  1
  O  O92  1  0.06335146  0.86923861  0.07048734  1
  O  O93  1  0.90457176  0.67325777  0.88270472  1
  O  O94  1  0.09542554  0.32674844  0.11729109  1
  O  O95  1  0.90532972  0.92709656  0.79171558  1
  O  O96  1  0.09465757  0.07290955  0.20827724  1
