# generated using pymatgen
data_Fe4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.79203223
_cell_length_b   13.74391483
_cell_length_c   48.82361151
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4C
_chemical_formula_sum   'Fe216 C54'
_cell_volume   6661.4420892
_cell_formula_units_Z   54
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  0.296566  0.158247  0.322080  1
  Fe  Fe2  1  0.795222  0.158237  0.322076  1
  Fe  Fe3  1  0.363558  0.522847  0.305352  1
  Fe  Fe4  1  0.430801  0.885415  0.289063  1
  Fe  Fe5  1  0.863898  0.522144  0.305335  1
  Fe  Fe6  1  0.933793  0.885392  0.289065  1
  Fe  Fe7  1  0.317328  0.346289  0.317770  1
  Fe  Fe8  1  0.817920  0.346292  0.317727  1
  Fe  Fe9  1  0.388184  0.709852  0.301611  1
  Fe  Fe10  1  0.467732  0.068338  0.285129  1
  Fe  Fe11  1  0.887297  0.710635  0.301456  1
  Fe  Fe12  1  0.954565  0.072914  0.284942  1
  Fe  Fe13  1  0.586487  0.346329  0.317786  1
  Fe  Fe14  1  0.085893  0.346322  0.317748  1
  Fe  Fe15  1  0.652124  0.710659  0.301473  1
  Fe  Fe16  1  0.713971  0.068326  0.285147  1
  Fe  Fe17  1  0.152014  0.709864  0.301629  1
  Fe  Fe18  1  0.222594  0.072939  0.284958  1
  Fe  Fe19  1  0.752766  0.243468  0.276999  1
  Fe  Fe20  1  0.253830  0.243509  0.276999  1
  Fe  Fe21  1  0.616067  0.517919  0.310196  1
  Fe  Fe22  1  0.678551  0.892956  0.293129  1
  Fe  Fe23  1  0.116086  0.517901  0.310198  1
  Fe  Fe24  1  0.183585  0.882879  0.293774  1
  Fe  Fe25  1  0.091824  0.066383  0.372069  1
  Fe  Fe26  1  0.591697  0.066643  0.372104  1
  Fe  Fe27  1  0.159813  0.430033  0.355309  1
  Fe  Fe28  1  0.228166  0.793678  0.338610  1
  Fe  Fe29  1  0.660178  0.430030  0.355303  1
  Fe  Fe30  1  0.727757  0.794494  0.338537  1
  Fe  Fe31  1  0.111033  0.256052  0.366892  1
  Fe  Fe32  1  0.611963  0.255702  0.366902  1
  Fe  Fe33  1  0.179468  0.619428  0.350070  1
  Fe  Fe34  1  0.246939  0.983636  0.333533  1
  Fe  Fe35  1  0.679247  0.619493  0.350091  1
  Fe  Fe36  1  0.747703  0.983765  0.334077  1
  Fe  Fe37  1  0.382457  0.255738  0.366913  1
  Fe  Fe38  1  0.883036  0.256080  0.366901  1
  Fe  Fe39  1  0.451199  0.619464  0.350080  1
  Fe  Fe40  1  0.518623  0.983794  0.334092  1
  Fe  Fe41  1  0.951371  0.619514  0.350108  1
  Fe  Fe42  1  0.019529  0.983657  0.333543  1
  Fe  Fe43  1  0.547919  0.154237  0.326625  1
  Fe  Fe44  1  0.049074  0.151945  0.325901  1
  Fe  Fe45  1  0.414016  0.422044  0.359517  1
  Fe  Fe46  1  0.482314  0.785444  0.342638  1
  Fe  Fe47  1  0.913876  0.422347  0.359370  1
  Fe  Fe48  1  0.982320  0.785438  0.342638  1
  Fe  Fe49  1  0.887110  0.975824  0.422083  1
  Fe  Fe50  1  0.387103  0.975827  0.422093  1
  Fe  Fe51  1  0.955197  0.339637  0.405391  1
  Fe  Fe52  1  0.023588  0.703013  0.388723  1
  Fe  Fe53  1  0.455231  0.339581  0.405377  1
  Fe  Fe54  1  0.523429  0.703013  0.388718  1
  Fe  Fe55  1  0.907072  0.165210  0.417237  1
  Fe  Fe56  1  0.406913  0.165192  0.417195  1
  Fe  Fe57  1  0.975347  0.528686  0.400474  1
  Fe  Fe58  1  0.043979  0.892212  0.383980  1
  Fe  Fe59  1  0.475464  0.528640  0.400506  1
  Fe  Fe60  1  0.544212  0.892123  0.383992  1
  Fe  Fe61  1  0.177859  0.165231  0.417253  1
  Fe  Fe62  1  0.678008  0.165232  0.417200  1
  Fe  Fe63  1  0.246014  0.528677  0.400519  1
  Fe  Fe64  1  0.313924  0.892244  0.383991  1
  Fe  Fe65  1  0.746097  0.528712  0.400485  1
  Fe  Fe66  1  0.813783  0.892150  0.384004  1
  Fe  Fe67  1  0.345539  0.058972  0.376458  1
  Fe  Fe68  1  0.845574  0.058978  0.376457  1
  Fe  Fe69  1  0.209064  0.331884  0.409520  1
  Fe  Fe70  1  0.277360  0.695360  0.392863  1
  Fe  Fe71  1  0.709141  0.331896  0.409516  1
  Fe  Fe72  1  0.777444  0.695213  0.392897  1
  Fe  Fe73  1  0.682520  0.885008  0.472107  1
  Fe  Fe74  1  0.182513  0.885013  0.472104  1
  Fe  Fe75  1  0.750712  0.248638  0.455410  1
  Fe  Fe76  1  0.818901  0.612238  0.438738  1
  Fe  Fe77  1  0.250689  0.248647  0.455438  1
  Fe  Fe78  1  0.318922  0.612196  0.438733  1
  Fe  Fe79  1  0.702533  0.074222  0.467184  1
  Fe  Fe80  1  0.202524  0.074235  0.467166  1
  Fe  Fe81  1  0.770609  0.437899  0.450448  1
  Fe  Fe82  1  0.838907  0.801428  0.433772  1
  Fe  Fe83  1  0.270662  0.437819  0.450454  1
  Fe  Fe84  1  0.338894  0.801453  0.433770  1
  Fe  Fe85  1  0.973381  0.074248  0.467176  1
  Fe  Fe86  1  0.473366  0.074271  0.467196  1
  Fe  Fe87  1  0.041667  0.437893  0.450472  1
  Fe  Fe88  1  0.109791  0.801484  0.433781  1
  Fe  Fe89  1  0.541604  0.437889  0.450452  1
  Fe  Fe90  1  0.609782  0.801460  0.433784  1
  Fe  Fe91  1  0.140936  0.968247  0.426145  1
  Fe  Fe92  1  0.640962  0.968148  0.426129  1
  Fe  Fe93  1  0.004570  0.241012  0.459574  1
  Fe  Fe94  1  0.072860  0.604365  0.442863  1
  Fe  Fe95  1  0.504522  0.240999  0.459594  1
  Fe  Fe96  1  0.572869  0.604369  0.442861  1
  Fe  Fe97  1  0.477958  0.794116  0.522085  1
  Fe  Fe98  1  0.977956  0.794145  0.522077  1
  Fe  Fe99  1  0.546155  0.157768  0.505449  1
  Fe  Fe100  1  0.614310  0.521413  0.488760  1
  Fe  Fe101  1  0.046121  0.157769  0.505446  1
  Fe  Fe102  1  0.114332  0.521393  0.488774  1
  Fe  Fe103  1  0.497921  0.983412  0.517207  1
  Fe  Fe104  1  0.997975  0.983401  0.517181  1
  Fe  Fe105  1  0.566117  0.347005  0.500508  1
  Fe  Fe106  1  0.634331  0.710624  0.483833  1
  Fe  Fe107  1  0.066113  0.347023  0.500520  1
  Fe  Fe108  1  0.134342  0.710634  0.483839  1
  Fe  Fe109  1  0.768751  0.983430  0.517194  1
  Fe  Fe110  1  0.268807  0.983446  0.517215  1
  Fe  Fe111  1  0.837010  0.347047  0.500524  1
  Fe  Fe112  1  0.905170  0.710666  0.483850  1
  Fe  Fe113  1  0.336999  0.347043  0.500525  1
  Fe  Fe114  1  0.405163  0.710655  0.483843  1
  Fe  Fe115  1  0.936434  0.877225  0.476238  1
  Fe  Fe116  1  0.436457  0.877189  0.476232  1
  Fe  Fe117  1  0.800004  0.150090  0.509572  1
  Fe  Fe118  1  0.868221  0.513683  0.492908  1
  Fe  Fe119  1  0.300034  0.150034  0.509600  1
  Fe  Fe120  1  0.368207  0.513660  0.492894  1
  Fe  Fe121  1  0.273377  0.703287  0.572288  1
  Fe  Fe122  1  0.773385  0.703288  0.572289  1
  Fe  Fe123  1  0.341542  0.066964  0.555633  1
  Fe  Fe124  1  0.409779  0.430483  0.538753  1
  Fe  Fe125  1  0.841597  0.066853  0.555428  1
  Fe  Fe126  1  0.909782  0.430488  0.538754  1
  Fe  Fe127  1  0.293463  0.892395  0.567257  1
  Fe  Fe128  1  0.793401  0.892266  0.567234  1
  Fe  Fe129  1  0.361549  0.255867  0.550576  1
  Fe  Fe130  1  0.429721  0.619721  0.533866  1
  Fe  Fe131  1  0.861542  0.256060  0.550518  1
  Fe  Fe132  1  0.929727  0.619727  0.533872  1
  Fe  Fe133  1  0.564276  0.892421  0.567270  1
  Fe  Fe134  1  0.064478  0.892300  0.567243  1
  Fe  Fe135  1  0.632541  0.256091  0.550528  1
  Fe  Fe136  1  0.700679  0.619746  0.533879  1
  Fe  Fe137  1  0.132713  0.255897  0.550587  1
  Fe  Fe138  1  0.200695  0.619765  0.533879  1
  Fe  Fe139  1  0.731849  0.786380  0.526259  1
  Fe  Fe140  1  0.231868  0.786391  0.526253  1
  Fe  Fe141  1  0.595246  0.059180  0.559622  1
  Fe  Fe142  1  0.663643  0.422819  0.542912  1
  Fe  Fe143  1  0.095680  0.059179  0.559622  1
  Fe  Fe144  1  0.163644  0.422812  0.542918  1
  Fe  Fe145  1  0.069104  0.611855  0.621773  1
  Fe  Fe146  1  0.569008  0.612041  0.621806  1
  Fe  Fe147  1  0.137044  0.975852  0.605410  1
  Fe  Fe148  1  0.205276  0.339501  0.588777  1
  Fe  Fe149  1  0.637161  0.975849  0.605408  1
  Fe  Fe150  1  0.705247  0.339557  0.588800  1
  Fe  Fe151  1  0.088660  0.801913  0.617142  1
  Fe  Fe152  1  0.588593  0.801725  0.617176  1
  Fe  Fe153  1  0.156827  0.165190  0.600577  1
  Fe  Fe154  1  0.225341  0.528822  0.583869  1
  Fe  Fe155  1  0.657110  0.165150  0.600576  1
  Fe  Fe156  1  0.725338  0.528884  0.583848  1
  Fe  Fe157  1  0.359830  0.801757  0.617188  1
  Fe  Fe158  1  0.859585  0.801936  0.617152  1
  Fe  Fe159  1  0.428127  0.165218  0.600589  1
  Fe  Fe160  1  0.495915  0.528914  0.583860  1
  Fe  Fe161  1  0.927887  0.165179  0.600586  1
  Fe  Fe162  1  0.995983  0.528851  0.583879  1
  Fe  Fe163  1  0.527244  0.695620  0.576283  1
  Fe  Fe164  1  0.027220  0.695672  0.576289  1
  Fe  Fe165  1  0.391108  0.967903  0.609648  1
  Fe  Fe166  1  0.459211  0.331808  0.592961  1
  Fe  Fe167  1  0.890929  0.968272  0.609615  1
  Fe  Fe168  1  0.959096  0.331803  0.592960  1
  Fe  Fe169  1  0.863897  0.522348  0.672535  1
  Fe  Fe170  1  0.363835  0.522342  0.672533  1
  Fe  Fe171  1  0.932506  0.885064  0.655476  1
  Fe  Fe172  1  0.000699  0.248536  0.638938  1
  Fe  Fe173  1  0.432579  0.884915  0.655773  1
  Fe  Fe174  1  0.500828  0.248532  0.638939  1
  Fe  Fe175  1  0.884948  0.709446  0.667538  1
  Fe  Fe176  1  0.385158  0.709768  0.667567  1
  Fe  Fe177  1  0.953086  0.073998  0.650506  1
  Fe  Fe178  1  0.020832  0.437555  0.633895  1
  Fe  Fe179  1  0.452843  0.074154  0.650882  1
  Fe  Fe180  1  0.520524  0.437591  0.633925  1
  Fe  Fe181  1  0.155779  0.709474  0.667550  1
  Fe  Fe182  1  0.655235  0.709802  0.667578  1
  Fe  Fe183  1  0.223166  0.074189  0.650895  1
  Fe  Fe184  1  0.291770  0.437582  0.633906  1
  Fe  Fe185  1  0.723079  0.074023  0.650517  1
  Fe  Fe186  1  0.792034  0.437621  0.633936  1
  Fe  Fe187  1  0.323032  0.604129  0.626243  1
  Fe  Fe188  1  0.822968  0.604128  0.626244  1
  Fe  Fe189  1  0.186486  0.877605  0.659870  1
  Fe  Fe190  1  0.254465  0.241190  0.643190  1
  Fe  Fe191  1  0.686055  0.877603  0.659870  1
  Fe  Fe192  1  0.754539  0.241043  0.642913  1
  Fe  Fe193  1  0.658404  0.433255  0.722782  1
  Fe  Fe194  1  0.157450  0.435145  0.722753  1
  Fe  Fe195  1  0.728128  0.794030  0.706952  1
  Fe  Fe196  1  0.796472  0.157127  0.687852  1
  Fe  Fe197  1  0.227938  0.794019  0.706952  1
  Fe  Fe198  1  0.295548  0.158964  0.690521  1
  Fe  Fe199  1  0.680290  0.620329  0.716256  1
  Fe  Fe200  1  0.180801  0.620292  0.716154  1
  Fe  Fe201  1  0.748722  0.986629  0.700227  1
  Fe  Fe202  1  0.815663  0.345868  0.683964  1
  Fe  Fe203  1  0.247021  0.983192  0.700199  1
  Fe  Fe204  1  0.315520  0.347216  0.683710  1
  Fe  Fe205  1  0.949107  0.620309  0.716160  1
  Fe  Fe206  1  0.449575  0.620328  0.716262  1
  Fe  Fe207  1  0.014812  0.986686  0.700236  1
  Fe  Fe208  1  0.087374  0.347294  0.683715  1
  Fe  Fe209  1  0.519979  0.983221  0.700205  1
  Fe  Fe210  1  0.588636  0.345888  0.683976  1
  Fe  Fe211  1  0.117768  0.514586  0.676271  1
  Fe  Fe212  1  0.617925  0.514276  0.676288  1
  Fe  Fe213  1  0.982615  0.784959  0.709191  1
  Fe  Fe214  1  0.046383  0.149711  0.692780  1
  Fe  Fe215  1  0.482624  0.784921  0.709200  1
  Fe  Fe216  1  0.554083  0.149704  0.692777  1
  C  C217  1  0.487734  0.274644  0.307643  1
  C  C218  1  0.988121  0.273865  0.307583  1
  C  C219  1  0.556945  0.636962  0.290655  1
  C  C220  1  0.420097  0.909866  0.325225  1
  C  C221  1  0.056138  0.636944  0.290658  1
  C  C222  1  0.124120  0.001821  0.274194  1
  C  C223  1  0.283663  0.181708  0.358245  1
  C  C224  1  0.784736  0.181708  0.358241  1
  C  C225  1  0.352357  0.545371  0.341599  1
  C  C226  1  0.215915  0.818272  0.374688  1
  C  C227  1  0.852110  0.545870  0.341529  1
  C  C228  1  0.920116  0.909861  0.325227  1
  C  C229  1  0.079293  0.091534  0.408142  1
  C  C230  1  0.579271  0.091561  0.408181  1
  C  C231  1  0.147576  0.454875  0.391382  1
  C  C232  1  0.011300  0.727538  0.424826  1
  C  C233  1  0.647657  0.454882  0.391375  1
  C  C234  1  0.716057  0.817988  0.374685  1
  C  C235  1  0.874864  1.000360  0.458174  1
  C  C236  1  0.374893  1.000361  0.458185  1
  C  C237  1  0.943013  0.364108  0.441493  1
  C  C238  1  0.806672  0.636790  0.474831  1
  C  C239  1  0.443042  0.364018  0.441481  1
  C  C240  1  0.511277  0.727535  0.424820  1
  C  C241  1  0.670247  0.909536  0.508204  1
  C  C242  1  0.170329  0.909552  0.508200  1
  C  C243  1  0.738462  0.273216  0.491501  1
  C  C244  1  0.602069  0.545965  0.524854  1
  C  C245  1  0.238464  0.273169  0.491533  1
  C  C246  1  0.306660  0.636783  0.474824  1
  C  C247  1  0.465728  0.818661  0.558177  1
  C  C248  1  0.965724  0.818685  0.558169  1
  C  C249  1  0.533909  0.182289  0.541544  1
  C  C250  1  0.397626  0.454859  0.574854  1
  C  C251  1  0.033926  0.182284  0.541542  1
  C  C252  1  0.102083  0.545974  0.524866  1
  C  C253  1  0.261231  0.727733  0.608400  1
  C  C254  1  0.761172  0.727730  0.608400  1
  C  C255  1  0.329381  0.091364  0.591744  1
  C  C256  1  0.193147  0.363844  0.624867  1
  C  C257  1  0.829395  0.091340  0.591524  1
  C  C258  1  0.897640  0.454859  0.574856  1
  C  C259  1  0.056644  0.636871  0.657804  1
  C  C260  1  0.556752  0.636650  0.657856  1
  C  C261  1  0.125328  1.000144  0.641494  1
  C  C262  1  0.988454  0.273432  0.674999  1
  C  C263  1  0.624681  1.000138  0.641492  1
  C  C264  1  0.692947  0.364241  0.624888  1
  C  C265  1  0.852816  0.543870  0.708604  1
  C  C266  1  0.353464  0.543853  0.708602  1
  C  C267  1  0.920570  0.909037  0.691578  1
  C  C268  1  0.782625  0.184937  0.726531  1
  C  C269  1  0.420314  0.909541  0.691851  1
  C  C270  1  0.488260  0.273429  0.674999  1
