# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56365378
_cell_length_b   15.13239954
_cell_length_c   47.61590803
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe180 C60'
_cell_volume   4729.39442773
_cell_formula_units_Z   60
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
  Fe  Fe1  1  0.248596  0.259378  0.342701  1
  Fe  Fe2  1  0.248596  0.958778  0.310734  1
  Fe  Fe3  1  0.248596  0.651795  0.281676  1
  Fe  Fe4  1  0.748596  0.073267  0.360128  1
  Fe  Fe5  1  0.748596  0.767248  0.329543  1
  Fe  Fe6  1  0.748596  0.465857  0.300019  1
  Fe  Fe7  1  0.248596  0.252067  0.290218  1
  Fe  Fe8  1  0.248596  0.866619  0.352163  1
  Fe  Fe9  1  0.248596  0.559599  0.322640  1
  Fe  Fe10  1  0.748596  0.077992  0.310260  1
  Fe  Fe11  1  0.748596  0.681929  0.371043  1
  Fe  Fe12  1  0.748596  0.378908  0.341560  1
  Fe  Fe13  1  0.422903  0.098413  0.343969  1
  Fe  Fe14  1  0.426705  0.789478  0.312715  1
  Fe  Fe15  1  0.422436  0.484101  0.285837  1
  Fe  Fe16  1  0.571790  0.249158  0.360084  1
  Fe  Fe17  1  0.569405  0.942506  0.329572  1
  Fe  Fe18  1  0.571993  0.635489  0.300966  1
  Fe  Fe19  1  0.072328  0.090548  0.294713  1
  Fe  Fe20  1  0.073245  0.693871  0.352804  1
  Fe  Fe21  1  0.073566  0.387273  0.324235  1
  Fe  Fe22  1  0.925695  0.237071  0.310906  1
  Fe  Fe23  1  0.924768  0.843648  0.368880  1
  Fe  Fe24  1  0.927729  0.539455  0.340832  1
  Fe  Fe25  1  0.571496  0.237071  0.310906  1
  Fe  Fe26  1  0.572423  0.843648  0.368880  1
  Fe  Fe27  1  0.569462  0.539455  0.340832  1
  Fe  Fe28  1  0.424863  0.090548  0.294713  1
  Fe  Fe29  1  0.423946  0.693871  0.352804  1
  Fe  Fe30  1  0.423625  0.387273  0.324235  1
  Fe  Fe31  1  0.925401  0.249158  0.360084  1
  Fe  Fe32  1  0.927786  0.942506  0.329572  1
  Fe  Fe33  1  0.925198  0.635489  0.300966  1
  Fe  Fe34  1  0.074289  0.098413  0.343969  1
  Fe  Fe35  1  0.070487  0.789478  0.312715  1
  Fe  Fe36  1  0.074755  0.484101  0.285837  1
  Fe  Fe37  1  0.248596  0.169579  0.432184  1
  Fe  Fe38  1  0.248596  0.867873  0.401915  1
  Fe  Fe39  1  0.248596  0.563591  0.372166  1
  Fe  Fe40  1  0.748596  0.987746  0.450505  1
  Fe  Fe41  1  0.748596  0.684876  0.420361  1
  Fe  Fe42  1  0.748596  0.378114  0.390874  1
  Fe  Fe43  1  0.248596  0.171433  0.382835  1
  Fe  Fe44  1  0.248596  0.775074  0.443369  1
  Fe  Fe45  1  0.248596  0.475200  0.413478  1
  Fe  Fe46  1  0.748596  0.983835  0.400054  1
  Fe  Fe47  1  0.748596  0.588204  0.461158  1
  Fe  Fe48  1  0.748596  0.286352  0.431039  1
  Fe  Fe49  1  0.425903  0.005509  0.431865  1
  Fe  Fe50  1  0.425561  0.705234  0.402731  1
  Fe  Fe51  1  0.424203  0.401960  0.374471  1
  Fe  Fe52  1  0.572296  0.153938  0.450288  1
  Fe  Fe53  1  0.571766  0.853715  0.419865  1
  Fe  Fe54  1  0.571020  0.552671  0.389899  1
  Fe  Fe55  1  0.072255  -0.001140  0.381786  1
  Fe  Fe56  1  0.070807  0.609245  0.442636  1
  Fe  Fe57  1  0.071640  0.301629  0.413253  1
  Fe  Fe58  1  0.924754  0.147808  0.399153  1
  Fe  Fe59  1  0.924157  0.756252  0.461548  1
  Fe  Fe60  1  0.922873  0.452923  0.430196  1
  Fe  Fe61  1  0.572437  0.147808  0.399153  1
  Fe  Fe62  1  0.573034  0.756252  0.461548  1
  Fe  Fe63  1  0.574318  0.452923  0.430196  1
  Fe  Fe64  1  0.424936  -0.001140  0.381786  1
  Fe  Fe65  1  0.426385  0.609245  0.442636  1
  Fe  Fe66  1  0.425551  0.301629  0.413253  1
  Fe  Fe67  1  0.924895  0.153938  0.450288  1
  Fe  Fe68  1  0.925425  0.853715  0.419865  1
  Fe  Fe69  1  0.926171  0.552671  0.389899  1
  Fe  Fe70  1  0.071288  0.005509  0.431865  1
  Fe  Fe71  1  0.071630  0.705234  0.402731  1
  Fe  Fe72  1  0.072989  0.401960  0.374471  1
  Fe  Fe73  1  0.248596  0.078913  0.524336  1
  Fe  Fe74  1  0.248596  0.777131  0.493881  1
  Fe  Fe75  1  0.248596  0.474272  0.462930  1
  Fe  Fe76  1  0.748596  0.891978  0.542177  1
  Fe  Fe77  1  0.748596  0.591133  0.511600  1
  Fe  Fe78  1  0.748596  0.289717  0.480891  1
  Fe  Fe79  1  0.248596  0.075873  0.473513  1
  Fe  Fe80  1  0.248596  0.678130  0.534800  1
  Fe  Fe81  1  0.248596  0.376714  0.504091  1
  Fe  Fe82  1  0.748596  0.888934  0.491355  1
  Fe  Fe83  1  0.748596  0.493575  0.552761  1
  Fe  Fe84  1  0.748596  0.190716  0.521810  1
  Fe  Fe85  1  0.424361  0.909687  0.523283  1
  Fe  Fe86  1  0.424823  0.608614  0.492876  1
  Fe  Fe87  1  0.424610  0.307900  0.462417  1
  Fe  Fe88  1  0.570768  0.055736  0.542970  1
  Fe  Fe89  1  0.570875  0.754477  0.512640  1
  Fe  Fe90  1  0.570592  0.454095  0.481573  1
  Fe  Fe91  1  0.070767  0.912111  0.472721  1
  Fe  Fe92  1  0.070592  0.513752  0.534118  1
  Fe  Fe93  1  0.070866  0.213370  0.503053  1
  Fe  Fe94  1  0.924362  0.058161  0.492408  1
  Fe  Fe95  1  0.924611  0.659947  0.553273  1
  Fe  Fe96  1  0.924823  0.359232  0.522815  1
  Fe  Fe97  1  0.572829  0.058161  0.492408  1
  Fe  Fe98  1  0.572580  0.659947  0.553273  1
  Fe  Fe99  1  0.572368  0.359232  0.522815  1
  Fe  Fe100  1  0.426424  0.912111  0.472721  1
  Fe  Fe101  1  0.426600  0.513752  0.534118  1
  Fe  Fe102  1  0.426325  0.213370  0.503053  1
  Fe  Fe103  1  0.926424  0.055736  0.542970  1
  Fe  Fe104  1  0.926316  0.754477  0.512640  1
  Fe  Fe105  1  0.926599  0.454095  0.481573  1
  Fe  Fe106  1  0.072830  0.909687  0.523283  1
  Fe  Fe107  1  0.072368  0.608614  0.492876  1
  Fe  Fe108  1  0.072581  0.307900  0.462417  1
  Fe  Fe109  1  0.248596  0.984012  0.615637  1
  Fe  Fe110  1  0.248596  0.681495  0.584652  1
  Fe  Fe111  1  0.248596  0.379643  0.554533  1
  Fe  Fe112  1  0.748596  0.796416  0.632855  1
  Fe  Fe113  1  0.748596  0.492647  0.602212  1
  Fe  Fe114  1  0.748596  0.192773  0.572322  1
  Fe  Fe115  1  0.248596  0.980101  0.565186  1
  Fe  Fe116  1  0.248596  0.589733  0.624817  1
  Fe  Fe117  1  0.248596  0.282972  0.595330  1
  Fe  Fe118  1  0.748596  0.798277  0.583511  1
  Fe  Fe119  1  0.748596  0.404256  0.643525  1
  Fe  Fe120  1  0.748596  0.099974  0.613776  1
  Fe  Fe121  1  0.424754  0.820039  0.616538  1
  Fe  Fe122  1  0.422873  0.514924  0.585495  1
  Fe  Fe123  1  0.424156  0.211595  0.554143  1
  Fe  Fe124  1  0.572256  0.968986  0.633905  1
  Fe  Fe125  1  0.571641  0.666219  0.602438  1
  Fe  Fe126  1  0.570807  0.358602  0.573055  1
  Fe  Fe127  1  0.072297  0.813908  0.565403  1
  Fe  Fe128  1  0.071020  0.415176  0.625791  1
  Fe  Fe129  1  0.071765  0.114132  0.595826  1
  Fe  Fe130  1  0.925905  0.962339  0.583825  1
  Fe  Fe131  1  0.924203  0.565887  0.641220  1
  Fe  Fe132  1  0.925561  0.262613  0.612960  1
  Fe  Fe133  1  0.571286  0.962339  0.583825  1
  Fe  Fe134  1  0.572989  0.565887  0.641220  1
  Fe  Fe135  1  0.571630  0.262613  0.612960  1
  Fe  Fe136  1  0.424894  0.813908  0.565403  1
  Fe  Fe137  1  0.426171  0.415176  0.625791  1
  Fe  Fe138  1  0.425426  0.114132  0.595826  1
  Fe  Fe139  1  0.924935  0.968986  0.633905  1
  Fe  Fe140  1  0.925550  0.666219  0.602438  1
  Fe  Fe141  1  0.926385  0.358602  0.573055  1
  Fe  Fe142  1  0.072437  0.820039  0.616538  1
  Fe  Fe143  1  0.074318  0.514924  0.585495  1
  Fe  Fe144  1  0.073035  0.211595  0.554143  1
  Fe  Fe145  1  0.248596  0.889855  0.705430  1
  Fe  Fe146  1  0.248596  0.588938  0.674130  1
  Fe  Fe147  1  0.248596  0.285918  0.644647  1
  Fe  Fe148  1  0.748596  0.715780  0.725473  1
  Fe  Fe149  1  0.748596  0.408248  0.693050  1
  Fe  Fe150  1  0.748596  0.101228  0.663528  1
  Fe  Fe151  1  0.248596  0.894580  0.655563  1
  Fe  Fe152  1  0.248596  0.501990  0.715672  1
  Fe  Fe153  1  0.248596  0.200599  0.686148  1
  Fe  Fe154  1  0.748596  0.708469  0.672990  1
  Fe  Fe155  1  0.748596  0.316052  0.734015  1
  Fe  Fe156  1  0.748596  0.009069  0.704957  1
  Fe  Fe157  1  0.425695  0.730776  0.704784  1
  Fe  Fe158  1  0.427729  0.428392  0.674859  1
  Fe  Fe159  1  0.424768  0.124199  0.646810  1
  Fe  Fe160  1  0.572328  0.877299  0.720978  1
  Fe  Fe161  1  0.573566  0.580574  0.691455  1
  Fe  Fe162  1  0.573245  0.273976  0.662886  1
  Fe  Fe163  1  0.071790  0.718688  0.655607  1
  Fe  Fe164  1  0.071993  0.332358  0.714725  1
  Fe  Fe165  1  0.069405  0.025341  0.686119  1
  Fe  Fe166  1  0.922903  0.869433  0.671722  1
  Fe  Fe167  1  0.922436  0.483745  0.729854  1
  Fe  Fe168  1  0.926705  0.178369  0.702976  1
  Fe  Fe169  1  0.574289  0.869433  0.671722  1
  Fe  Fe170  1  0.574755  0.483745  0.729854  1
  Fe  Fe171  1  0.570487  0.178369  0.702976  1
  Fe  Fe172  1  0.425401  0.718688  0.655607  1
  Fe  Fe173  1  0.425198  0.332358  0.714725  1
  Fe  Fe174  1  0.427787  0.025341  0.686119  1
  Fe  Fe175  1  0.924863  0.877299  0.720978  1
  Fe  Fe176  1  0.923625  0.580574  0.691455  1
  Fe  Fe177  1  0.923946  0.273976  0.662886  1
  Fe  Fe178  1  0.071496  0.730776  0.704784  1
  Fe  Fe179  1  0.069462  0.428392  0.674859  1
  Fe  Fe180  1  0.072423  0.124199  0.646810  1
  C  C181  1  0.248596  0.160223  0.318122  1
  C  C182  1  0.248596  0.853847  0.288029  1
  C  C183  1  0.248596  0.461431  0.348238  1
  C  C184  1  0.748596  0.339262  0.303249  1
  C  C185  1  0.748596  0.946564  0.361485  1
  C  C186  1  0.748596  0.640825  0.333114  1
  C  C187  1  0.248596  0.993324  0.349580  1
  C  C188  1  0.248596  0.686374  0.320537  1
  C  C189  1  0.248596  0.378973  0.291952  1
  C  C190  1  0.748596  0.175020  0.336297  1
  C  C191  1  0.748596  0.872062  0.306819  1
  C  C192  1  0.748596  0.478795  0.366295  1
  C  C193  1  0.248596  0.070037  0.407125  1
  C  C194  1  0.248596  0.767287  0.377301  1
  C  C195  1  0.248596  0.374411  0.438003  1
  C  C196  1  0.748596  0.251272  0.392276  1
  C  C197  1  0.748596  0.860861  0.451985  1
  C  C198  1  0.748596  0.557993  0.421962  1
  C  C199  1  0.248596  0.901761  0.440805  1
  C  C200  1  0.248596  0.601844  0.410639  1
  C  C201  1  0.248596  0.298243  0.381093  1
  C  C202  1  0.748596  0.084842  0.424472  1
  C  C203  1  0.748596  0.783283  0.394830  1
  C  C204  1  0.748596  0.387865  0.455245  1
  C  C205  1  0.248596  0.978728  0.499553  1
  C  C206  1  0.248596  0.677057  0.469044  1
  C  C207  1  0.248596  0.279071  0.529927  1
  C  C208  1  0.748596  0.162821  0.482423  1
  C  C209  1  0.748596  0.765204  0.544559  1
  C  C210  1  0.748596  0.464281  0.513476  1
  C  C211  1  0.248596  0.805026  0.533268  1
  C  C212  1  0.248596  0.503565  0.502215  1
  C  C213  1  0.248596  0.202637  0.471126  1
  C  C214  1  0.748596  0.989115  0.516139  1
  C  C215  1  0.748596  0.688775  0.485764  1
  C  C216  1  0.748596  0.290790  0.546647  1
  C  C217  1  0.248596  0.883005  0.591219  1
  C  C218  1  0.248596  0.579982  0.560446  1
  C  C219  1  0.248596  0.184564  0.620861  1
  C  C220  1  0.748596  0.066086  0.574885  1
  C  C221  1  0.748596  0.669603  0.634597  1
  C  C222  1  0.748596  0.366002  0.605052  1
  C  C223  1  0.248596  0.716575  0.623415  1
  C  C224  1  0.248596  0.409854  0.593729  1
  C  C225  1  0.248596  0.106986  0.563706  1
  C  C226  1  0.748596  0.897801  0.608565  1
  C  C227  1  0.748596  0.593435  0.577688  1
  C  C228  1  0.748596  0.200559  0.638390  1
  C  C229  1  0.248596  0.792827  0.679394  1
  C  C230  1  0.248596  0.489052  0.649396  1
  C  C231  1  0.248596  0.095785  0.708872  1
  C  C232  1  0.748596  0.974522  0.666110  1
  C  C233  1  0.748596  0.588874  0.723739  1
  C  C234  1  0.748596  0.281473  0.695154  1
  C  C235  1  0.248596  0.628585  0.712442  1
  C  C236  1  0.248596  0.327022  0.682577  1
  C  C237  1  0.248596  0.021283  0.654206  1
  C  C238  1  0.748596  0.807623  0.697569  1
  C  C239  1  0.748596  0.506416  0.667452  1
  C  C240  1  0.748596  0.113999  0.727662  1
