# generated using pymatgen
data_Fe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56924841
_cell_length_b   14.25485695
_cell_length_c   49.62608693
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2C
_chemical_formula_sum   'Fe108 C54'
_cell_volume   3232.34467964
_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  0.351417  0.062779  0.287133  1
  Fe  Fe2  1  0.351138  0.386534  0.303568  1
  Fe  Fe3  1  0.349893  0.708549  0.320420  1
  Fe  Fe4  1  0.647276  0.917621  0.279935  1
  Fe  Fe5  1  0.650614  0.239579  0.296184  1
  Fe  Fe6  1  0.648881  0.562119  0.312656  1
  Fe  Fe7  1  0.851222  0.062119  0.312656  1
  Fe  Fe8  1  0.852828  0.417621  0.279935  1
  Fe  Fe9  1  0.849489  0.739579  0.296184  1
  Fe  Fe10  1  0.148966  0.886534  0.303568  1
  Fe  Fe11  1  0.150211  0.208549  0.320420  1
  Fe  Fe12  1  0.148686  0.562779  0.287133  1
  Fe  Fe13  1  0.350810  0.031534  0.336965  1
  Fe  Fe14  1  0.352041  0.354237  0.353684  1
  Fe  Fe15  1  0.350600  0.677635  0.370303  1
  Fe  Fe16  1  0.650208  0.884981  0.329200  1
  Fe  Fe17  1  0.649388  0.208603  0.346188  1
  Fe  Fe18  1  0.648820  0.531505  0.362822  1
  Fe  Fe19  1  0.851283  0.031505  0.362822  1
  Fe  Fe20  1  0.849895  0.384981  0.329200  1
  Fe  Fe21  1  0.850715  0.708603  0.346188  1
  Fe  Fe22  1  0.148063  0.854237  0.353684  1
  Fe  Fe23  1  0.149503  0.177635  0.370303  1
  Fe  Fe24  1  0.149294  0.531534  0.336965  1
  Fe  Fe25  1  0.350486  0.000454  0.386995  1
  Fe  Fe26  1  0.351006  0.323286  0.403661  1
  Fe  Fe27  1  0.351026  0.646153  0.420333  1
  Fe  Fe28  1  0.648770  0.854315  0.379466  1
  Fe  Fe29  1  0.649517  0.177071  0.396074  1
  Fe  Fe30  1  0.649216  0.500088  0.412786  1
  Fe  Fe31  1  0.850887  1.000088  0.412786  1
  Fe  Fe32  1  0.851334  0.354315  0.379466  1
  Fe  Fe33  1  0.850587  0.677071  0.396074  1
  Fe  Fe34  1  0.149097  0.823286  0.403661  1
  Fe  Fe35  1  0.149078  0.146153  0.420333  1
  Fe  Fe36  1  0.149618  0.500454  0.386995  1
  Fe  Fe37  1  0.350854  0.969154  0.436991  1
  Fe  Fe38  1  0.350871  0.292039  0.453666  1
  Fe  Fe39  1  0.350931  0.614952  0.470332  1
  Fe  Fe40  1  0.649204  0.822998  0.429446  1
  Fe  Fe41  1  0.649176  0.145911  0.446115  1
  Fe  Fe42  1  0.649223  0.468830  0.462783  1
  Fe  Fe43  1  0.850880  0.968830  0.462783  1
  Fe  Fe44  1  0.850899  0.322998  0.429446  1
  Fe  Fe45  1  0.850928  0.645911  0.446115  1
  Fe  Fe46  1  0.149232  0.792039  0.453666  1
  Fe  Fe47  1  0.149173  0.114952  0.470332  1
  Fe  Fe48  1  0.149250  0.469154  0.436991  1
  Fe  Fe49  1  0.350893  0.937867  0.487001  1
  Fe  Fe50  1  0.350886  0.260792  0.503668  1
  Fe  Fe51  1  0.350900  0.583704  0.520337  1
  Fe  Fe52  1  0.649203  0.791738  0.479448  1
  Fe  Fe53  1  0.649218  0.114650  0.496117  1
  Fe  Fe54  1  0.649210  0.437575  0.512785  1
  Fe  Fe55  1  0.850893  0.937575  0.512785  1
  Fe  Fe56  1  0.850900  0.291738  0.479448  1
  Fe  Fe57  1  0.850886  0.614650  0.496117  1
  Fe  Fe58  1  0.149218  0.760792  0.503668  1
  Fe  Fe59  1  0.149203  0.083704  0.520337  1
  Fe  Fe60  1  0.149210  0.437867  0.487001  1
  Fe  Fe61  1  0.350880  0.906612  0.537002  1
  Fe  Fe62  1  0.350928  0.229531  0.553671  1
  Fe  Fe63  1  0.350899  0.552444  0.570339  1
  Fe  Fe64  1  0.649173  0.760490  0.529454  1
  Fe  Fe65  1  0.649232  0.083403  0.546119  1
  Fe  Fe66  1  0.649250  0.406288  0.562794  1
  Fe  Fe67  1  0.850854  0.906288  0.562794  1
  Fe  Fe68  1  0.850931  0.260490  0.529454  1
  Fe  Fe69  1  0.850871  0.583403  0.546119  1
  Fe  Fe70  1  0.149176  0.729531  0.553671  1
  Fe  Fe71  1  0.149204  0.052444  0.570339  1
  Fe  Fe72  1  0.149223  0.406612  0.537002  1
  Fe  Fe73  1  0.350887  0.875354  0.586999  1
  Fe  Fe74  1  0.350587  0.198371  0.603711  1
  Fe  Fe75  1  0.351334  0.521126  0.620320  1
  Fe  Fe76  1  0.649078  0.729289  0.579453  1
  Fe  Fe77  1  0.649097  0.052156  0.596124  1
  Fe  Fe78  1  0.649618  0.374988  0.612790  1
  Fe  Fe79  1  0.850486  0.874988  0.612790  1
  Fe  Fe80  1  0.851026  0.229289  0.579453  1
  Fe  Fe81  1  0.851006  0.552156  0.596124  1
  Fe  Fe82  1  0.149517  0.698371  0.603711  1
  Fe  Fe83  1  0.148770  0.021126  0.620320  1
  Fe  Fe84  1  0.149216  0.375354  0.586999  1
  Fe  Fe85  1  0.351283  0.843937  0.636963  1
  Fe  Fe86  1  0.350715  0.166839  0.653598  1
  Fe  Fe87  1  0.349895  0.490461  0.670585  1
  Fe  Fe88  1  0.649503  0.697807  0.629482  1
  Fe  Fe89  1  0.648063  0.021205  0.646101  1
  Fe  Fe90  1  0.649294  0.343908  0.662821  1
  Fe  Fe91  1  0.850810  0.843908  0.662821  1
  Fe  Fe92  1  0.850600  0.197807  0.629482  1
  Fe  Fe93  1  0.852041  0.521205  0.646101  1
  Fe  Fe94  1  0.149388  0.666839  0.653598  1
  Fe  Fe95  1  0.150208  0.990461  0.670585  1
  Fe  Fe96  1  0.148820  0.343937  0.636963  1
  Fe  Fe97  1  0.351222  0.813323  0.687129  1
  Fe  Fe98  1  0.349489  0.135862  0.703601  1
  Fe  Fe99  1  0.352828  0.457821  0.719851  1
  Fe  Fe100  1  0.650211  0.666893  0.679365  1
  Fe  Fe101  1  0.648966  0.988908  0.696217  1
  Fe  Fe102  1  0.648686  0.312663  0.712652  1
  Fe  Fe103  1  0.851417  0.812663  0.712652  1
  Fe  Fe104  1  0.849893  0.166893  0.679365  1
  Fe  Fe105  1  0.851138  0.488908  0.696217  1
  Fe  Fe106  1  0.150614  0.635862  0.703601  1
  Fe  Fe107  1  0.147276  0.957821  0.719851  1
  Fe  Fe108  1  0.148881  0.313323  0.687129  1
  C  C109  1  0.000171  0.990155  0.282916  1
  C  C110  1  0.002540  0.312284  0.299767  1
  C  C111  1  0.998732  0.635605  0.316633  1
  C  C112  1  0.497563  0.812284  0.299767  1
  C  C113  1  0.501372  0.135605  0.316633  1
  C  C114  1  0.499933  0.490155  0.282916  1
  C  C115  1  0.999813  0.958482  0.333290  1
  C  C116  1  0.000290  0.281680  0.349871  1
  C  C117  1  0.000171  0.604358  0.366519  1
  C  C118  1  0.499813  0.781680  0.349871  1
  C  C119  1  0.499933  0.104358  0.366519  1
  C  C120  1  0.500291  0.458482  0.333290  1
  C  C121  1  0.999808  0.927296  0.383221  1
  C  C122  1  0.000161  0.250214  0.399894  1
  C  C123  1  1.000044  0.573167  0.416548  1
  C  C124  1  0.499942  0.750214  0.399894  1
  C  C125  1  0.500060  0.073167  0.416548  1
  C  C126  1  0.500295  0.427296  0.383221  1
  C  C127  1  0.000054  0.896059  0.433225  1
  C  C128  1  1.000035  0.218970  0.449887  1
  C  C129  1  0.000080  0.541889  0.466557  1
  C  C130  1  0.500068  0.718970  0.449887  1
  C  C131  1  0.500023  0.041889  0.466557  1
  C  C132  1  0.500049  0.396059  0.433225  1
  C  C133  1  1.000040  0.864806  0.483224  1
  C  C134  1  0.000052  0.187721  0.499893  1
  C  C135  1  0.000063  0.510635  0.516561  1
  C  C136  1  0.500052  0.687721  0.499893  1
  C  C137  1  0.500040  0.010635  0.516561  1
  C  C138  1  0.500063  0.364806  0.483224  1
  C  C139  1  1.000023  0.833553  0.533228  1
  C  C140  1  0.000068  0.156471  0.549898  1
  C  C141  1  1.000049  0.479383  0.566561  1
  C  C142  1  0.500035  0.656471  0.549898  1
  C  C143  1  0.500054  0.979383  0.566561  1
  C  C144  1  0.500080  0.333553  0.533228  1
  C  C145  1  0.000060  0.802275  0.583237  1
  C  C146  1  0.999942  0.125228  0.599891  1
  C  C147  1  0.000295  0.448146  0.616564  1
  C  C148  1  0.500161  0.625228  0.599891  1
  C  C149  1  0.499808  0.948146  0.616564  1
  C  C150  1  0.500044  0.302275  0.583237  1
  C  C151  1  0.999933  0.771084  0.633266  1
  C  C152  1  0.999813  0.093762  0.649915  1
  C  C153  1  0.000291  0.416960  0.666495  1
  C  C154  1  0.500290  0.593762  0.649915  1
  C  C155  1  0.499813  0.916960  0.666495  1
  C  C156  1  0.500171  0.271084  0.633266  1
  C  C157  1  0.001372  0.739837  0.683153  1
  C  C158  1  0.997563  0.063158  0.700018  1
  C  C159  1  0.999933  0.385287  0.716870  1
  C  C160  1  0.502540  0.563158  0.700018  1
  C  C161  1  0.500171  0.885287  0.716870  1
  C  C162  1  0.498732  0.239837  0.683153  1
