# generated using pymatgen
data_Co2NiH36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50043490
_cell_length_b   11.10545495
_cell_length_c   11.34829316
_cell_angle_alpha   90.95076246
_cell_angle_beta   111.12964843
_cell_angle_gamma   89.47313688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiH36C36S4(NO8)2
_chemical_formula_sum   'Co2 Ni1 H36 C36 S4 N2 O16'
_cell_volume   999.12287760
_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  0.82244118  0.83763098  0.92895990  1
  Co  Co1  1  0.17755145  0.16237691  0.07103847  1
  Ni  Ni2  1  0.49999809  0.00000364  0.00000071  1
  H  H3  1  0.92045994  0.00954950  0.83272607  1
  H  H4  1  0.07952118  0.99045919  0.16726348  1
  H  H5  1  0.79958869  0.93246253  0.71818495  1
  H  H6  1  0.20040416  0.06753757  0.28180565  1
  H  H7  1  0.67207714  0.52879118  0.07266439  1
  H  H8  1  0.32796249  0.47122571  0.92734452  1
  H  H9  1  0.58681425  0.35791523  0.17427123  1
  H  H10  1  0.41322415  0.64209041  0.82572200  1
  H  H11  1  0.48746923  0.39678377  0.35334773  1
  H  H12  1  0.51253827  0.60320732  0.64663432  1
  H  H13  1  0.47948811  0.60796284  0.43163478  1
  H  H14  1  0.52052350  0.39201668  0.56836636  1
  H  H15  1  0.10750161  0.87207194  0.70349934  1
  H  H16  1  0.89249336  0.12793017  0.29650397  1
  H  H17  1  0.87844287  0.86224737  0.49308732  1
  H  H18  1  0.12155368  0.13775062  0.50691508  1
  H  H19  1  0.94749033  0.83385468  0.29909071  1
  H  H20  1  0.05250969  0.16613729  0.70091319  1
  H  H21  1  0.24778908  0.81475314  0.31747410  1
  H  H22  1  0.75221254  0.18523419  0.68253400  1
  H  H23  1  0.76437312  0.19086647  0.01244856  1
  H  H24  1  0.23560553  0.80914803  0.98753907  1
  H  H25  1  0.90817678  0.71099824  0.70596312  1
  H  H26  1  0.09182937  0.28899596  0.29403186  1
  H  H27  1  0.93614392  0.58067046  0.57202446  1
  H  H28  1  0.06384113  0.41931566  0.42797243  1
  H  H29  1  0.83275050  0.44012715  0.56768110  1
  H  H30  1  0.16723608  0.55986138  0.43232595  1
  H  H31  1  0.05634764  0.44918691  0.63930646  1
  H  H32  1  0.94364075  0.55080148  0.36069380  1
  H  H33  1  0.80794252  0.43226263  0.85023232  1
  H  H34  1  0.19206303  0.56774715  0.14978513  1
  H  H35  1  0.03111499  0.44247388  0.91969150  1
  H  H36  1  0.96889232  0.55752239  0.08031169  1
  H  H37  1  0.93845905  0.34774293  0.78482246  1
  H  H38  1  0.06152455  0.65225483  0.21518405  1
  C  C39  1  0.56456827  0.68629747  0.29257303  1
  C  C40  1  0.43544010  0.31369816  0.70743318  1
  C  C41  1  0.61462639  0.66514210  0.18793611  1
  C  C42  1  0.38538568  0.33486369  0.81206961  1
  C  C43  1  0.62716354  0.54572080  0.15013791  1
  C  C44  1  0.37286592  0.45428843  0.84986739  1
  C  C45  1  0.58141290  0.44958875  0.20858692  1
  C  C46  1  0.41861351  0.55041351  0.79140801  1
  C  C47  1  0.52672705  0.47147912  0.30928716  1
  C  C48  1  0.47328599  0.52851387  0.69070243  1
  C  C49  1  0.52074798  0.58924630  0.35256400  1
  C  C50  1  0.47926246  0.41074239  0.64743456  1
  C  C51  1  0.65201182  0.76561669  0.11501805  1
  C  C52  1  0.34799193  0.23439439  0.88498876  1
  C  C53  1  0.34645976  0.83181391  0.52137960  1
  C  C54  1  0.65353839  0.16818046  0.47862739  1
  C  C55  1  0.30951176  0.84627178  0.63256111  1
  C  C56  1  0.69048257  0.15372973  0.36744341  1
  C  C57  1  0.13906762  0.85763707  0.61932664  1
  C  C58  1  0.86092671  0.14236303  0.38067625  1
  C  C59  1  0.00969279  0.85204821  0.50079130  1
  C  C60  1  0.99030366  0.14794912  0.49921085  1
  C  C61  1  0.04828660  0.83637690  0.39194342  1
  C  C62  1  0.95171288  0.16361683  0.60806088  1
  C  C63  1  0.21656968  0.82575174  0.40222259  1
  C  C64  1  0.78343012  0.17424006  0.59778403  1
  C  C65  1  0.44153801  0.85063853  0.76418742  1
  C  C66  1  0.55845434  0.14936976  0.23581806  1
  C  C67  1  0.80837735  0.11157282  0.97307842  1
  C  C68  1  0.19161120  0.88843748  0.02691818  1
  C  C69  1  0.91137430  0.64383738  0.77741447  1
  C  C70  1  0.08862667  0.35616107  0.22258366  1
  C  C71  1  0.93791322  0.49815058  0.62404659  1
  C  C72  1  0.06207629  0.50183833  0.37595509  1
  C  C73  1  0.92483104  0.43281820  0.82981829  1
  C  C74  1  0.07516770  0.56718243  0.17018932  1
  S  S75  1  0.55696330  0.83230360  0.35044904  1
  S  S76  1  0.44303919  0.16769015  0.64955930  1
  S  S77  1  0.55626720  0.82130919  0.53175196  1
  S  S78  1  0.44373019  0.17867777  0.46825658  1
  N  N79  1  0.92322267  0.52930617  0.74447280  1
  N  N80  1  0.07677453  0.47069009  0.25552974  1
  O  O81  1  0.74362108  0.74106474  0.05047947  1
  O  O82  1  0.25638319  0.25895119  0.94952640  1
  O  O83  1  0.59035782  0.86836634  0.12526230  1
  O  O84  1  0.40963673  0.13164103  0.87474374  1
  O  O85  1  0.59266915  0.82246722  0.77761112  1
  O  O86  1  0.40732410  0.17754631  0.22239525  1
  O  O87  1  0.39032660  0.87728118  0.85396125  1
  O  O88  1  0.60965922  0.12272632  0.14604176  1
  O  O89  1  0.73264401  0.01139533  0.96816652  1
  O  O90  1  0.26734907  0.98861371  0.03183681  1
  O  O91  1  0.93116908  0.12496975  0.93551487  1
  O  O92  1  0.06881912  0.87504005  0.06448121  1
  O  O93  1  0.90446710  0.67394399  0.88299019  1
  O  O94  1  0.09553141  0.32606114  0.11700519  1
  O  O95  1  0.90410766  0.92733838  0.79190460  1
  O  O96  1  0.09588187  0.07266781  0.20809002  1
