# generated using pymatgen
data_CrFeH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06883270
_cell_length_b   12.21192908
_cell_length_c   11.37606938
_cell_angle_alpha   79.73470135
_cell_angle_beta   80.92350972
_cell_angle_gamma   70.79068870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeH40C40(N2O)8
_chemical_formula_sum   'Cr1 Fe1 H40 C40 N16 O8'
_cell_volume   1035.65427283
_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  0.00000044  -0.00000030  -0.00000072  1
  Fe  Fe1  1  0.49999816  0.50000261  0.50000077  1
  H  H2  1  0.23228231  0.43358439  0.83500109  1
  H  H3  1  0.76772057  0.56641368  0.16500196  1
  H  H4  1  0.81856603  0.37426886  0.10149934  1
  H  H5  1  0.18143576  0.62573001  0.89850355  1
  H  H6  1  0.70060153  0.09771268  0.82704783  1
  H  H7  1  0.29940239  0.90228528  0.17295050  1
  H  H8  1  0.65049605  0.10340541  0.19343389  1
  H  H9  1  0.34950569  0.89659554  0.80656375  1
  H  H10  1  0.33066180  0.21415534  0.11678617  1
  H  H11  1  0.66933880  0.78584257  0.88321049  1
  H  H12  1  0.37187238  0.19113608  0.88009248  1
  H  H13  1  0.62813035  0.80886041  0.11990463  1
  H  H14  1  0.08703778  0.15658855  0.75736639  1
  H  H15  1  0.91296093  0.84341336  0.24263687  1
  H  H16  1  0.97526339  0.83888903  0.80988913  1
  H  H17  1  0.02474738  0.16110814  0.19010378  1
  H  H18  1  0.10028004  0.87580429  0.57684923  1
  H  H19  1  0.89973484  0.12419862  0.42314548  1
  H  H20  1  0.14821927  0.08771515  0.54576145  1
  H  H21  1  0.85178762  0.91229006  0.45424066  1
  H  H22  1  0.42429671  0.19292732  0.37140909  1
  H  H23  1  0.57570391  0.80707750  0.62858856  1
  H  H24  1  0.62118120  0.97753298  0.69346301  1
  H  H25  1  0.37882347  0.02247129  0.30653290  1
  H  H26  1  0.36885107  0.69899422  0.28490879  1
  H  H27  1  0.63114186  0.30101002  0.71509260  1
  H  H28  1  0.55672913  0.33547346  0.30466700  1
  H  H29  1  0.44327445  0.66453100  0.69533560  1
  H  H30  1  0.42385092  0.41784466  0.09110177  1
  H  H31  1  0.57615191  0.58215724  0.90890053  1
  H  H32  1  0.31265159  0.65371888  0.08077575  1
  H  H33  1  0.68733467  0.34628287  0.91922841  1
  H  H34  1  0.21661933  0.39071145  0.64173125  1
  H  H35  1  0.78338410  0.60929092  0.35826794  1
  H  H36  1  0.15858285  0.72324955  0.46114459  1
  H  H37  1  0.84140562  0.27675528  0.53885865  1
  H  H38  1  0.83589643  0.71671086  0.56611424  1
  H  H39  1  0.16409509  0.28328603  0.43388867  1
  H  H40  1  0.89012917  0.50205140  0.69534344  1
  H  H41  1  0.10987246  0.49794491  0.30465835  1
  C  C42  1  0.04545629  0.27525351  0.91383042  1
  C  C43  1  0.95454366  0.72474627  0.08617064  1
  C  C44  1  0.02540492  0.38921333  0.96093088  1
  C  C45  1  0.97459708  0.61078501  0.03907152  1
  C  C46  1  0.12794800  0.46178577  0.90697740  1
  C  C47  1  0.87205462  0.53821230  0.09302554  1
  C  C48  1  0.89879207  0.42922342  0.05618557  1
  C  C49  1  0.10121075  0.57077442  0.94381719  1
  C  C50  1  0.61614765  0.11286860  0.10315312  1
  C  C51  1  0.38385366  0.88713069  0.89684435  1
  C  C52  1  0.45121300  0.16959750  0.06374081  1
  C  C53  1  0.54878819  0.83040040  0.93625688  1
  C  C54  1  0.47032432  0.15881081  0.94295911  1
  C  C55  1  0.52967904  0.84118560  0.05703863  1
  C  C56  1  0.01094305  0.91490526  0.76417988  1
  C  C57  1  0.98906356  0.08509421  0.23581562  1
  C  C58  1  0.07491644  0.93405412  0.64462163  1
  C  C59  1  0.92509151  0.06594908  0.35537469  1
  C  C60  1  0.10491923  0.04115933  0.62877845  1
  C  C61  1  0.89508449  0.95884361  0.37122102  1
  C  C62  1  0.54336522  0.20325198  0.58031663  1
  C  C63  1  0.45663327  0.79675215  0.41968188  1
  C  C64  1  0.52098786  0.09870189  0.53890045  1
  C  C65  1  0.47901342  0.90130246  0.46109672  1
  C  C66  1  0.45474869  0.10872641  0.42934179  1
  C  C67  1  0.54525282  0.89127776  0.57065522  1
  C  C68  1  0.56673665  0.98834080  0.60866145  1
  C  C69  1  0.43326630  0.01166340  0.39133546  1
  C  C70  1  0.49060290  0.42561754  0.27075677  1
  C  C71  1  0.50939650  0.57438761  0.72924495  1
  C  C72  1  0.42968494  0.46873832  0.15918852  1
  C  C73  1  0.57031420  0.53126422  0.84081394  1
  C  C74  1  0.36642595  0.58911667  0.15501439  1
  C  C75  1  0.63356579  0.41088647  0.84498803  1
  C  C76  1  0.12696796  0.65204264  0.52154669  1
  C  C77  1  0.87302448  0.34796039  0.47845656  1
  C  C78  1  0.96211277  0.64892114  0.57731282  1
  C  C79  1  0.03788136  0.35107817  0.42269015  1
  C  C80  1  0.98746645  0.53898754  0.64236392  1
  C  C81  1  0.01253280  0.46101205  0.35763719  1
  N  N82  1  0.73364638  0.06850761  0.01081695  1
  N  N83  1  0.26635629  0.93149100  0.98918129  1
  N  N84  1  0.63878669  0.09581812  0.91318304  1
  N  N85  1  0.36121555  0.90417966  0.08681526  1
  N  N86  1  0.00156051  1.00650012  0.82035763  1
  N  N87  1  0.99844041  -0.00650135  0.17964108  1
  N  N88  1  0.06308020  0.08279519  0.73444655  1
  N  N89  1  0.93691927  0.91720703  0.26555460  1
  N  N90  1  0.46090782  0.51562652  0.33439747  1
  N  N91  1  0.53908866  0.48437820  0.66560501  1
  N  N92  1  0.38261207  0.61570381  0.26149559  1
  N  N93  1  0.61737809  0.38430039  0.73850731  1
  N  N94  1  0.24968318  0.54721403  0.55007994  1
  N  N95  1  0.75031375  0.45279026  0.44992228  1
  N  N96  1  0.16087140  0.47984402  0.62747772  1
  N  N97  1  0.83912878  0.52015805  0.37252335  1
  O  O98  1  0.99463484  0.19498554  0.98285478  1
  O  O99  1  0.00536625  0.80501310  0.01714508  1
  O  O100  1  0.11118976  0.26892267  0.80489533  1
  O  O101  1  0.88880927  0.73107761  0.19510551  1
  O  O102  1  0.46397079  0.30527393  0.53001653  1
  O  O103  1  0.53602414  0.69473010  0.46998388  1
  O  O104  1  0.64295996  0.18179577  0.66361299  1
  O  O105  1  0.35703882  0.81820819  0.33638538  1
