# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.32436071
_cell_length_b   13.90457429
_cell_length_c   48.53042050
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.10323105
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe240 C80'
_cell_volume   6879.07734859
_cell_formula_units_Z   80
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  0.301772  0.498486  0.334460  1
  Fe  Fe2  1  0.703600  0.517095  0.290954  1
  Fe  Fe3  1  0.801772  0.998486  0.334460  1
  Fe  Fe4  1  0.203600  0.017095  0.290954  1
  Fe  Fe5  1  0.498827  0.240325  0.339972  1
  Fe  Fe6  1  0.904417  0.286588  0.296727  1
  Fe  Fe7  1  0.998827  0.740325  0.339972  1
  Fe  Fe8  1  0.404417  0.786588  0.296727  1
  Fe  Fe9  1  0.532723  0.502595  0.327015  1
  Fe  Fe10  1  0.130919  0.455609  0.368235  1
  Fe  Fe11  1  0.032723  0.002595  0.327015  1
  Fe  Fe12  1  0.630919  0.955609  0.368235  1
  Fe  Fe13  1  0.731876  0.243600  0.332473  1
  Fe  Fe14  1  0.326900  0.197850  0.373680  1
  Fe  Fe15  1  0.231876  0.743600  0.332473  1
  Fe  Fe16  1  0.826900  0.697850  0.373680  1
  Fe  Fe17  1  0.452782  0.378878  0.359989  1
  Fe  Fe18  1  0.855204  0.426063  0.319314  1
  Fe  Fe19  1  0.952782  0.878878  0.359989  1
  Fe  Fe20  1  0.355204  0.926063  0.319314  1
  Fe  Fe21  1  0.329604  0.353012  0.312025  1
  Fe  Fe22  1  0.940240  0.307007  0.353129  1
  Fe  Fe23  1  0.829604  0.853012  0.312025  1
  Fe  Fe24  1  0.440240  0.807007  0.353129  1
  Fe  Fe25  1  0.697979  0.546052  0.368016  1
  Fe  Fe26  1  0.092143  0.597172  0.326104  1
  Fe  Fe27  1  0.197979  0.046052  0.368016  1
  Fe  Fe28  1  0.592143  0.097172  0.326104  1
  Fe  Fe29  1  0.749620  0.111668  0.370171  1
  Fe  Fe30  1  0.158555  0.160828  0.323721  1
  Fe  Fe31  1  0.249620  0.611668  0.370171  1
  Fe  Fe32  1  0.658555  0.660828  0.323721  1
  Fe  Fe33  1  0.577814  0.357179  0.306986  1
  Fe  Fe34  1  0.175618  0.310239  0.349023  1
  Fe  Fe35  1  0.077814  0.857179  0.306986  1
  Fe  Fe36  1  0.675618  0.810239  0.349023  1
  Fe  Fe37  1  0.692980  0.384275  0.355299  1
  Fe  Fe38  1  0.101766  0.433039  0.314228  1
  Fe  Fe39  1  0.192980  0.884275  0.355299  1
  Fe  Fe40  1  0.601766  0.933039  0.314228  1
  Fe  Fe41  1  0.371468  0.184473  0.301346  1
  Fe  Fe42  1  0.936777  0.145834  0.340029  1
  Fe  Fe43  1  0.871468  0.684473  0.301346  1
  Fe  Fe44  1  0.436777  0.645834  0.340029  1
  Fe  Fe45  1  0.285060  0.626559  0.297705  1
  Fe  Fe46  1  0.876613  0.579052  0.339848  1
  Fe  Fe47  1  0.785060  0.126559  0.297705  1
  Fe  Fe48  1  0.376613  0.079052  0.339848  1
  Fe  Fe49  1  0.496904  0.399518  0.417728  1
  Fe  Fe50  1  0.900694  0.447400  0.375855  1
  Fe  Fe51  1  0.996904  0.899518  0.417728  1
  Fe  Fe52  1  0.400694  0.947400  0.375855  1
  Fe  Fe53  1  0.692345  0.140389  0.422867  1
  Fe  Fe54  1  0.095944  0.186814  0.380895  1
  Fe  Fe55  1  0.192345  0.640389  0.422867  1
  Fe  Fe56  1  0.595944  0.686814  0.380895  1
  Fe  Fe57  1  0.730047  0.406756  0.410257  1
  Fe  Fe58  1  0.326886  0.359284  0.451947  1
  Fe  Fe59  1  0.230047  0.906756  0.410257  1
  Fe  Fe60  1  0.826886  0.859284  0.451947  1
  Fe  Fe61  1  0.925141  0.149906  0.415774  1
  Fe  Fe62  1  0.521408  0.101804  0.457447  1
  Fe  Fe63  1  0.425141  0.649906  0.415774  1
  Fe  Fe64  1  0.021408  0.601804  0.457447  1
  Fe  Fe65  1  0.645250  0.279453  0.444435  1
  Fe  Fe66  1  0.050499  0.329094  0.401988  1
  Fe  Fe67  1  0.145250  0.779453  0.444435  1
  Fe  Fe68  1  0.550499  0.829094  0.401988  1
  Fe  Fe69  1  0.537754  0.259564  0.395288  1
  Fe  Fe70  1  0.139080  0.212339  0.436998  1
  Fe  Fe71  1  0.037754  0.759564  0.395288  1
  Fe  Fe72  1  0.639080  0.712339  0.436998  1
  Fe  Fe73  1  0.905444  0.447598  0.451984  1
  Fe  Fe74  1  0.303023  0.496797  0.410028  1
  Fe  Fe75  1  0.405444  0.947599  0.451984  1
  Fe  Fe76  1  0.803023  0.996797  0.410028  1
  Fe  Fe77  1  0.940219  0.014452  0.455740  1
  Fe  Fe78  1  0.344710  0.062285  0.413176  1
  Fe  Fe79  1  0.440219  0.514452  0.455740  1
  Fe  Fe80  1  0.844710  0.562285  0.413176  1
  Fe  Fe81  1  0.775757  0.265813  0.389724  1
  Fe  Fe82  1  0.373393  0.219379  0.431105  1
  Fe  Fe83  1  0.275757  0.765812  0.389724  1
  Fe  Fe84  1  0.873393  0.719379  0.431105  1
  Fe  Fe85  1  0.881399  0.287772  0.438002  1
  Fe  Fe86  1  0.287659  0.336444  0.396506  1
  Fe  Fe87  1  0.381399  0.787772  0.438002  1
  Fe  Fe88  1  0.787660  0.836444  0.396506  1
  Fe  Fe89  1  0.524240  0.098691  0.381386  1
  Fe  Fe90  1  0.117732  0.052336  0.422913  1
  Fe  Fe91  1  0.024239  0.598691  0.381386  1
  Fe  Fe92  1  0.617732  0.552336  0.422913  1
  Fe  Fe93  1  0.476731  0.531479  0.379926  1
  Fe  Fe94  1  0.077542  0.485145  0.419802  1
  Fe  Fe95  1  0.976731  0.031479  0.379926  1
  Fe  Fe96  1  0.577542  0.985145  0.419802  1
  Fe  Fe97  1  0.691211  0.302838  0.500822  1
  Fe  Fe98  1  0.094580  0.350865  0.459187  1
  Fe  Fe99  1  0.191211  0.802838  0.500822  1
  Fe  Fe100  1  0.594580  0.850865  0.459187  1
  Fe  Fe101  1  0.885294  0.045580  0.506288  1
  Fe  Fe102  1  0.289029  0.092665  0.464535  1
  Fe  Fe103  1  0.385294  0.545580  0.506288  1
  Fe  Fe104  1  0.789029  0.592665  0.464535  1
  Fe  Fe105  1  0.923809  0.311522  0.493733  1
  Fe  Fe106  1  0.520075  0.264437  0.535486  1
  Fe  Fe107  1  0.423809  0.811522  0.493733  1
  Fe  Fe108  1  0.020075  0.764437  0.535486  1
  Fe  Fe109  1  0.117892  0.054264  0.499199  1
  Fe  Fe110  1  0.714524  0.006238  0.540833  1
  Fe  Fe111  1  0.617892  0.554264  0.499199  1
  Fe  Fe112  1  0.214524  0.506238  0.540833  1
  Fe  Fe113  1  0.837922  0.183978  0.527744  1
  Fe  Fe114  1  0.241666  0.231425  0.486159  1
  Fe  Fe115  1  0.337922  0.683978  0.527744  1
  Fe  Fe116  1  0.741666  0.731425  0.486159  1
  Fe  Fe117  1  0.736989  0.165088  0.478831  1
  Fe  Fe118  1  0.333714  0.117633  0.520440  1
  Fe  Fe119  1  0.236989  0.665088  0.478831  1
  Fe  Fe120  1  0.833715  0.617633  0.520440  1
  Fe  Fe121  1  0.099294  0.351928  0.535610  1
  Fe  Fe122  1  0.503730  0.399618  0.493897  1
  Fe  Fe123  1  0.599294  0.851928  0.535610  1
  Fe  Fe124  1  1.003730  0.899618  0.493897  1
  Fe  Fe125  1  0.133272  0.919339  0.539336  1
  Fe  Fe126  1  0.536026  0.966551  0.497929  1
  Fe  Fe127  1  0.633271  0.419339  0.539336  1
  Fe  Fe128  1  0.036026  0.466551  0.497929  1
  Fe  Fe129  1  0.971181  0.173125  0.472277  1
  Fe  Fe130  1  0.567438  0.125677  0.513862  1
  Fe  Fe131  1  0.471181  0.673125  0.472277  1
  Fe  Fe132  1  0.067438  0.625677  0.513862  1
  Fe  Fe133  1  0.072114  0.192015  0.521190  1
  Fe  Fe134  1  0.475389  0.239469  0.479581  1
  Fe  Fe135  1  0.572114  0.692015  0.521190  1
  Fe  Fe136  1  0.975389  0.739469  0.479581  1
  Fe  Fe137  1  0.709810  0.005175  0.464410  1
  Fe  Fe138  1  0.305374  0.957485  0.506124  1
  Fe  Fe139  1  0.209809  0.505175  0.464410  1
  Fe  Fe140  1  0.805374  0.457485  0.506124  1
  Fe  Fe141  1  0.675832  0.437763  0.460685  1
  Fe  Fe142  1  0.273077  0.390552  0.502092  1
  Fe  Fe143  1  0.175832  0.937763  0.460685  1
  Fe  Fe144  1  0.773077  0.890552  0.502092  1
  Fe  Fe145  1  0.883962  0.207196  0.584247  1
  Fe  Fe146  1  0.287696  0.255299  0.542574  1
  Fe  Fe147  1  0.383962  0.707196  0.584247  1
  Fe  Fe148  1  0.787696  0.755299  0.542574  1
  Fe  Fe149  1  0.079057  0.950346  0.589764  1
  Fe  Fe150  1  0.482217  0.997819  0.548074  1
  Fe  Fe151  1  0.579057  0.450346  0.589764  1
  Fe  Fe152  1  0.982217  0.497819  0.548074  1
  Fe  Fe153  1  0.116759  0.216713  0.577154  1
  Fe  Fe154  1  0.713159  0.170288  0.619125  1
  Fe  Fe155  1  0.616759  0.716713  0.577154  1
  Fe  Fe156  1  0.213159  0.670288  0.619125  1
  Fe  Fe157  1  0.312200  0.957584  0.582292  1
  Fe  Fe158  1  0.908409  0.909702  0.624165  1
  Fe  Fe159  1  0.812200  0.457584  0.582292  1
  Fe  Fe160  1  0.408409  0.409702  0.624165  1
  Fe  Fe161  1  0.033346  0.091290  0.610297  1
  Fe  Fe162  1  0.435710  0.137723  0.568916  1
  Fe  Fe163  1  0.533346  0.591290  0.610297  1
  Fe  Fe164  1  0.935710  0.637723  0.568916  1
  Fe  Fe165  1  0.927705  0.069331  0.562019  1
  Fe  Fe166  1  0.521444  0.020658  0.603515  1
  Fe  Fe167  1  0.427705  0.569331  0.562019  1
  Fe  Fe168  1  0.021444  0.520658  0.603515  1
  Fe  Fe169  1  0.284864  0.258412  0.618635  1
  Fe  Fe170  1  0.691371  0.304767  0.577107  1
  Fe  Fe171  1  0.784864  0.758412  0.618635  1
  Fe  Fe172  1  0.191371  0.804767  0.577107  1
  Fe  Fe173  1  0.332373  0.825623  0.620094  1
  Fe  Fe174  1  0.731561  0.871958  0.580219  1
  Fe  Fe175  1  0.832373  0.325623  0.620094  1
  Fe  Fe176  1  0.231561  0.371958  0.580219  1
  Fe  Fe177  1  0.163854  0.077650  0.555586  1
  Fe  Fe178  1  0.758604  0.028009  0.598032  1
  Fe  Fe179  1  0.663854  0.577650  0.555586  1
  Fe  Fe180  1  0.258604  0.528009  0.598032  1
  Fe  Fe181  1  0.271349  0.097539  0.604733  1
  Fe  Fe182  1  0.670024  0.144764  0.563023  1
  Fe  Fe183  1  0.771349  0.597539  0.604733  1
  Fe  Fe184  1  0.170023  0.644764  0.563023  1
  Fe  Fe185  1  0.903659  0.909504  0.548037  1
  Fe  Fe186  1  0.506080  0.860306  0.589993  1
  Fe  Fe187  1  0.403659  0.409504  0.548037  1
  Fe  Fe188  1  0.006080  0.360306  0.589993  1
  Fe  Fe189  1  0.868884  0.342650  0.544281  1
  Fe  Fe190  1  0.464393  0.294818  0.586844  1
  Fe  Fe191  1  0.368884  0.842650  0.544281  1
  Fe  Fe192  1  0.964393  0.794818  0.586844  1
  Fe  Fe193  1  0.077227  0.113502  0.667548  1
  Fe  Fe194  1  0.482204  0.159252  0.626340  1
  Fe  Fe195  1  0.577227  0.613502  0.667548  1
  Fe  Fe196  1  0.982204  0.659252  0.626340  1
  Fe  Fe197  1  0.276380  0.854507  0.673005  1
  Fe  Fe198  1  0.678184  0.901493  0.631786  1
  Fe  Fe199  1  0.776380  0.354507  0.673005  1
  Fe  Fe200  1  0.178184  0.401493  0.631786  1
  Fe  Fe201  1  0.310276  0.116778  0.660048  1
  Fe  Fe202  1  0.904686  0.070514  0.703293  1
  Fe  Fe203  1  0.810276  0.616778  0.660048  1
  Fe  Fe204  1  0.404686  0.570514  0.703293  1
  Fe  Fe205  1  0.507332  0.858616  0.665560  1
  Fe  Fe206  1  0.105503  0.840008  0.709067  1
  Fe  Fe207  1  0.007332  0.358616  0.665560  1
  Fe  Fe208  1  0.605503  0.340008  0.709067  1
  Fe  Fe209  1  0.231289  0.999924  0.693035  1
  Fe  Fe210  1  0.633485  0.046863  0.650997  1
  Fe  Fe211  1  0.731289  0.499924  0.693035  1
  Fe  Fe212  1  0.133485  0.546863  0.650997  1
  Fe  Fe213  1  0.116124  0.972828  0.644721  1
  Fe  Fe214  1  0.707337  0.924064  0.685793  1
  Fe  Fe215  1  0.616124  0.472828  0.644722  1
  Fe  Fe216  1  0.207337  0.424064  0.685793  1
  Fe  Fe217  1  0.437635  0.172629  0.698675  1
  Fe  Fe218  1  0.872327  0.211268  0.659992  1
  Fe  Fe219  1  0.937635  0.672629  0.698675  1
  Fe  Fe220  1  0.372327  0.711268  0.659992  1
  Fe  Fe221  1  0.524043  0.730544  0.702316  1
  Fe  Fe222  1  0.932490  0.778050  0.660172  1
  Fe  Fe223  1  0.024043  0.230544  0.702316  1
  Fe  Fe224  1  0.432490  0.278050  0.660172  1
  Fe  Fe225  1  0.356322  0.978225  0.640031  1
  Fe  Fe226  1  0.953899  0.931040  0.680707  1
  Fe  Fe227  1  0.856322  0.478225  0.640031  1
  Fe  Fe228  1  0.453899  0.431040  0.680707  1
  Fe  Fe229  1  0.479499  0.004091  0.687995  1
  Fe  Fe230  1  0.868863  0.050095  0.646891  1
  Fe  Fe231  1  0.979499  0.504091  0.687995  1
  Fe  Fe232  1  0.368863  0.550095  0.646891  1
  Fe  Fe233  1  0.111124  0.811051  0.632005  1
  Fe  Fe234  1  0.716960  0.759931  0.673917  1
  Fe  Fe235  1  0.611124  0.311051  0.632005  1
  Fe  Fe236  1  0.216960  0.259931  0.673917  1
  Fe  Fe237  1  0.059484  0.245435  0.629849  1
  Fe  Fe238  1  0.650548  0.196275  0.676300  1
  Fe  Fe239  1  0.559484  0.745435  0.629849  1
  Fe  Fe240  1  0.150548  0.696275  0.676300  1
  C  C241  1  0.716595  0.495940  0.329908  1
  C  C242  1  0.314872  0.448643  0.371116  1
  C  C243  1  0.216595  0.995940  0.329908  1
  C  C244  1  0.814872  0.948643  0.371115  1
  C  C245  1  0.630095  0.210739  0.365252  1
  C  C246  1  0.033502  0.259841  0.322967  1
  C  C247  1  0.130095  0.710739  0.365252  1
  C  C248  1  0.533502  0.759841  0.322967  1
  C  C249  1  0.400917  0.526625  0.301113  1
  C  C250  1  0.998603  0.480892  0.342614  1
  C  C251  1  0.900917  0.026625  0.301113  1
  C  C252  1  0.498603  0.980892  0.342614  1
  C  C253  1  0.313987  0.243247  0.336517  1
  C  C254  1  0.719435  0.291590  0.295603  1
  C  C255  1  0.813987  0.743247  0.336517  1
  C  C256  1  0.219435  0.791590  0.295603  1
  C  C257  1  0.914438  0.401023  0.412869  1
  C  C258  1  0.511317  0.354071  0.454815  1
  C  C259  1  0.414438  0.901023  0.412869  1
  C  C260  1  0.011317  0.854071  0.454815  1
  C  C261  1  0.823993  0.113527  0.448450  1
  C  C262  1  0.228000  0.162131  0.406660  1
  C  C263  1  0.323993  0.613527  0.448450  1
  C  C264  1  0.728000  0.662131  0.406660  1
  C  C265  1  0.597455  0.433074  0.384833  1
  C  C266  1  0.195165  0.386134  0.426378  1
  C  C267  1  0.097455  0.933074  0.384833  1
  C  C268  1  0.695165  0.886134  0.426378  1
  C  C269  1  0.507989  0.146092  0.420208  1
  C  C270  1  0.912042  0.194530  0.378558  1
  C  C271  1  0.007989  0.646092  0.420208  1
  C  C272  1  0.412042  0.694530  0.378558  1
  C  C273  1  0.108410  0.306809  0.496433  1
  C  C274  1  0.704521  0.259094  0.538116  1
  C  C275  1  0.608410  0.806809  0.496433  1
  C  C276  1  0.204521  0.759094  0.538116  1
  C  C277  1  0.016594  0.018047  0.531868  1
  C  C278  1  0.420353  0.065329  0.490132  1
  C  C279  1  0.516594  0.518047  0.531868  1
  C  C280  1  0.920353  0.565329  0.490132  1
  C  C281  1  0.792509  0.339056  0.468153  1
  C  C282  1  0.388750  0.291774  0.509889  1
  C  C283  1  0.292509  0.839056  0.468153  1
  C  C284  1  0.888750  0.791774  0.509889  1
  C  C285  1  0.700693  0.050294  0.503587  1
  C  C286  1  0.104582  0.098009  0.461905  1
  C  C287  1  0.200693  0.550294  0.503587  1
  C  C288  1  0.604582  0.598009  0.461905  1
  C  C289  1  0.301115  0.211011  0.579812  1
  C  C290  1  0.897061  0.162572  0.621463  1
  C  C291  1  0.801115  0.711011  0.579812  1
  C  C292  1  0.397061  0.662572  0.621463  1
  C  C293  1  0.211648  0.924029  0.615188  1
  C  C294  1  0.613938  0.970969  0.573643  1
  C  C295  1  0.711648  0.424029  0.615188  1
  C  C296  1  0.113938  0.470969  0.573643  1
  C  C297  1  0.985110  0.243575  0.551570  1
  C  C298  1  0.581103  0.194972  0.593360  1
  C  C299  1  0.485110  0.743575  0.551570  1
  C  C300  1  0.081103  0.694972  0.593360  1
  C  C301  1  0.894666  0.956080  0.587151  1
  C  C302  1  0.297786  0.003031  0.545205  1
  C  C303  1  0.394666  0.456080  0.587151  1
  C  C304  1  0.797786  0.503031  0.545205  1
  C  C305  1  0.495116  0.113856  0.663504  1
  C  C306  1  0.089668  0.065513  0.704418  1
  C  C307  1  0.995116  0.613856  0.663504  1
  C  C308  1  0.589668  0.565513  0.704418  1
  C  C309  1  0.408187  0.830477  0.698907  1
  C  C310  1  0.810500  0.876211  0.657407  1
  C  C311  1  0.908187  0.330477  0.698907  1
  C  C312  1  0.310500  0.376211  0.657407  1
  C  C313  1  0.179008  0.146364  0.634769  1
  C  C314  1  0.775602  0.097262  0.677054  1
  C  C315  1  0.679008  0.646364  0.634769  1
  C  C316  1  0.275602  0.597261  0.677054  1
  C  C317  1  0.092508  0.861163  0.670112  1
  C  C318  1  0.494231  0.908459  0.628905  1
  C  C319  1  0.592508  0.361163  0.670112  1
  C  C320  1  0.994231  0.408459  0.628905  1
