# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92570936
_cell_length_b   8.18488566
_cell_length_c   49.06514207
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.12854495
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe84 C28'
_cell_volume   2581.11998776
_cell_formula_units_Z   28
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  0.543828  0.953883  0.290699  1
  Fe  Fe2  1  0.040057  0.604493  0.292642  1
  Fe  Fe3  1  0.627555  0.403728  0.304914  1
  Fe  Fe4  1  0.597923  0.158949  0.328064  1
  Fe  Fe5  1  0.957911  0.890933  0.309686  1
  Fe  Fe6  1  0.302499  0.467074  0.337616  1
  Fe  Fe7  1  0.327615  0.296829  0.291655  1
  Fe  Fe8  1  0.031047  0.352296  0.324952  1
  Fe  Fe9  1  0.434024  0.943305  0.342129  1
  Fe  Fe10  1  0.756290  0.658832  0.327292  1
  Fe  Fe11  1  0.143848  0.092870  0.296435  1
  Fe  Fe12  1  0.372132  0.740329  0.307587  1
  Fe  Fe13  1  0.189448  0.758951  0.352920  1
  Fe  Fe14  1  0.684045  0.405565  0.354142  1
  Fe  Fe15  1  0.271128  0.206513  0.366987  1
  Fe  Fe16  1  0.242289  0.957468  0.390077  1
  Fe  Fe17  1  0.604181  0.688961  0.372424  1
  Fe  Fe18  1  0.949571  0.263961  0.399995  1
  Fe  Fe19  1  0.970360  0.103918  0.349426  1
  Fe  Fe20  1  0.681754  0.147721  0.387692  1
  Fe  Fe21  1  0.081343  0.739573  0.404902  1
  Fe  Fe22  1  0.403762  0.457114  0.390218  1
  Fe  Fe23  1  0.811985  0.894816  0.360282  1
  Fe  Fe24  1  0.018138  0.538250  0.369708  1
  Fe  Fe25  1  0.838270  0.555817  0.415536  1
  Fe  Fe26  1  0.332610  0.201919  0.416728  1
  Fe  Fe27  1  0.919704  0.002774  0.429555  1
  Fe  Fe28  1  0.891283  0.753116  0.452668  1
  Fe  Fe29  1  0.252875  0.485690  0.435045  1
  Fe  Fe30  1  0.597417  0.060337  0.462669  1
  Fe  Fe31  1  0.618593  0.899649  0.412132  1
  Fe  Fe32  1  0.328109  0.944559  0.450121  1
  Fe  Fe33  1  0.730244  0.535902  0.467516  1
  Fe  Fe34  1  0.052571  0.252688  0.452639  1
  Fe  Fe35  1  0.458239  0.690441  0.422512  1
  Fe  Fe36  1  0.666547  0.334025  0.432402  1
  Fe  Fe37  1  0.486895  0.352916  0.478076  1
  Fe  Fe38  1  0.981092  0.998448  0.479146  1
  Fe  Fe39  1  0.568128  0.799609  0.492088  1
  Fe  Fe40  1  0.540357  0.549423  0.515176  1
  Fe  Fe41  1  0.901620  0.281735  0.497602  1
  Fe  Fe42  1  0.245939  0.856442  0.525154  1
  Fe  Fe43  1  0.267104  0.695635  0.474719  1
  Fe  Fe44  1  0.976989  0.740637  0.512656  1
  Fe  Fe45  1  0.378823  0.332342  0.530057  1
  Fe  Fe46  1  0.701425  0.048966  0.515174  1
  Fe  Fe47  1  0.107487  0.486718  0.485078  1
  Fe  Fe48  1  0.315243  0.130017  0.494981  1
  Fe  Fe49  1  0.134815  0.148964  0.540538  1
  Fe  Fe50  1  0.629369  0.794939  0.541658  1
  Fe  Fe51  1  0.216437  0.596145  0.554627  1
  Fe  Fe52  1  0.187146  0.346119  0.577900  1
  Fe  Fe53  1  0.549904  0.078193  0.560130  1
  Fe  Fe54  1  0.893313  0.652312  0.587626  1
  Fe  Fe55  1  0.915698  0.491693  0.537262  1
  Fe  Fe56  1  0.624055  0.537450  0.575345  1
  Fe  Fe57  1  0.026882  0.129460  0.592565  1
  Fe  Fe58  1  0.350656  0.845544  0.577631  1
  Fe  Fe59  1  0.755932  0.283320  0.547620  1
  Fe  Fe60  1  0.963757  0.926005  0.557608  1
  Fe  Fe61  1  0.781641  0.945352  0.602958  1
  Fe  Fe62  1  0.278605  0.591363  0.604126  1
  Fe  Fe63  1  0.865584  0.392400  0.617029  1
  Fe  Fe64  1  0.841650  0.141157  0.640257  1
  Fe  Fe65  1  0.197795  0.873713  0.622333  1
  Fe  Fe66  1  0.543646  0.448434  0.650420  1
  Fe  Fe67  1  0.563951  0.287802  0.599811  1
  Fe  Fe68  1  0.271642  0.334398  0.637987  1
  Fe  Fe69  1  0.673724  0.927131  0.654637  1
  Fe  Fe70  1  0.998139  0.641397  0.640562  1
  Fe  Fe71  1  0.403057  0.081410  0.610108  1
  Fe  Fe72  1  0.610327  0.722910  0.620002  1
  Fe  Fe73  1  0.434569  0.740646  0.665262  1
  Fe  Fe74  1  0.923879  0.395877  0.667066  1
  Fe  Fe75  1  0.513296  0.193751  0.678050  1
  Fe  Fe76  1  0.527325  0.942458  0.701229  1
  Fe  Fe77  1  0.845656  0.675137  0.686370  1
  Fe  Fe78  1  0.214678  0.206819  0.711303  1
  Fe  Fe79  1  0.217764  0.077370  0.663856  1
  Fe  Fe80  1  0.920684  0.126784  0.700486  1
  Fe  Fe81  1  0.290166  0.805755  0.710464  1
  Fe  Fe82  1  0.624480  0.448774  0.700749  1
  Fe  Fe83  1  0.051714  0.872543  0.672450  1
  Fe  Fe84  1  0.264463  0.513326  0.683582  1
  C  C85  1  0.180373  0.938021  0.327071  1
  C  C86  1  0.694540  0.907363  0.324512  1
  C  C87  1  0.842630  0.493135  0.297743  1
  C  C88  1  0.332782  0.524178  0.300282  1
  C  C89  1  0.828199  0.734722  0.389602  1
  C  C90  1  0.339405  0.705692  0.386775  1
  C  C91  1  0.492006  0.290614  0.360805  1
  C  C92  1  0.975569  0.323229  0.362648  1
  C  C93  1  0.477105  0.531664  0.452124  1
  C  C94  1  0.988410  0.501328  0.449369  1
  C  C95  1  0.139885  0.087261  0.423073  1
  C  C96  1  0.624006  0.119015  0.425312  1
  C  C97  1  0.125807  0.327876  0.514662  1
  C  C98  1  0.637004  0.297641  0.511906  1
  C  C99  1  0.788830  0.883487  0.485616  1
  C  C100  1  0.272392  0.915245  0.487797  1
  C  C101  1  0.774135  0.124336  0.577178  1
  C  C102  1  0.284986  0.094410  0.574367  1
  C  C103  1  0.437368  0.679703  0.548116  1
  C  C104  1  0.920672  0.711456  0.550314  1
  C  C105  1  0.420458  0.921513  0.639501  1
  C  C106  1  0.933236  0.889806  0.636673  1
  C  C107  1  0.085488  0.477547  0.610787  1
  C  C108  1  0.569500  0.507019  0.613028  1
  C  C109  1  0.076698  0.715601  0.702528  1
  C  C110  1  0.576678  0.695469  0.699705  1
  C  C111  1  0.739509  0.272825  0.673106  1
  C  C112  1  0.215624  0.302187  0.675549  1
