# generated using pymatgen
data_Fe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83334578
_cell_length_b   6.53724166
_cell_length_c   48.00455750
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.18741935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2C
_chemical_formula_sum   'Fe84 C42'
_cell_volume   2584.67527851
_cell_formula_units_Z   42
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  0.435703  0.719360  0.305181  1
  Fe  Fe2  1  0.153497  0.581381  0.326093  1
  Fe  Fe3  1  0.717411  0.857711  0.284341  1
  Fe  Fe4  1  0.409858  0.323530  0.295528  1
  Fe  Fe5  1  0.132187  0.193204  0.316210  1
  Fe  Fe6  1  0.850446  0.055429  0.337032  1
  Fe  Fe7  1  0.226261  0.891039  0.288227  1
  Fe  Fe8  1  0.943549  0.743813  0.308159  1
  Fe  Fe9  1  0.661801  0.608939  0.329205  1
  Fe  Fe10  1  0.342487  0.026207  0.334529  1
  Fe  Fe11  1  0.911991  0.306037  0.294527  1
  Fe  Fe12  1  0.621659  0.162577  0.313036  1
  Fe  Fe13  1  0.592856  0.306033  0.367687  1
  Fe  Fe14  1  0.312026  0.169639  0.388484  1
  Fe  Fe15  1  0.873825  0.446146  0.346581  1
  Fe  Fe16  1  0.568240  0.916517  0.358040  1
  Fe  Fe17  1  0.287672  0.780246  0.378904  1
  Fe  Fe18  1  0.006421  0.643747  0.399824  1
  Fe  Fe19  1  0.381886  0.470994  0.349904  1
  Fe  Fe20  1  0.100630  0.334434  0.370786  1
  Fe  Fe21  1  0.819582  0.196959  0.391531  1
  Fe  Fe22  1  0.499385  0.614741  0.396748  1
  Fe  Fe23  1  0.061133  0.889171  0.355066  1
  Fe  Fe24  1  0.780503  0.752075  0.375882  1
  Fe  Fe25  1  0.750424  0.895150  0.430168  1
  Fe  Fe26  1  0.469729  0.758067  0.451018  1
  Fe  Fe27  1  0.031054  0.032897  0.409272  1
  Fe  Fe28  1  0.726640  0.504878  0.420459  1
  Fe  Fe29  1  0.445212  0.368329  0.441394  1
  Fe  Fe30  1  0.164578  0.231298  0.462229  1
  Fe  Fe31  1  0.539014  0.059900  0.412352  1
  Fe  Fe32  1  0.258196  0.922899  0.433242  1
  Fe  Fe33  1  0.977124  0.785783  0.454033  1
  Fe  Fe34  1  0.656928  0.203514  0.459212  1
  Fe  Fe35  1  0.218688  0.477786  0.417617  1
  Fe  Fe36  1  0.937793  0.340732  0.438360  1
  Fe  Fe37  1  0.907932  0.483945  0.492683  1
  Fe  Fe38  1  0.627184  0.346896  0.513540  1
  Fe  Fe39  1  0.188997  0.620926  0.471872  1
  Fe  Fe40  1  0.883944  0.094231  0.483056  1
  Fe  Fe41  1  0.603179  0.957172  0.503917  1
  Fe  Fe42  1  0.322093  0.820282  0.524728  1
  Fe  Fe43  1  0.696509  0.648706  0.474866  1
  Fe  Fe44  1  0.415712  0.511641  0.495706  1
  Fe  Fe45  1  0.134893  0.374645  0.516542  1
  Fe  Fe46  1  0.814610  0.792448  0.521751  1
  Fe  Fe47  1  0.376200  0.066530  0.480073  1
  Fe  Fe48  1  0.095342  0.929498  0.500898  1
  Fe  Fe49  1  0.065717  0.072823  0.555222  1
  Fe  Fe50  1  0.784662  0.936599  0.576136  1
  Fe  Fe51  1  0.346418  0.209846  0.534385  1
  Fe  Fe52  1  0.041371  0.683162  0.545581  1
  Fe  Fe53  1  0.760611  0.546154  0.566419  1
  Fe  Fe54  1  0.479922  0.408506  0.587303  1
  Fe  Fe55  1  0.854203  0.237649  0.537411  1
  Fe  Fe56  1  0.573259  0.100432  0.558235  1
  Fe  Fe57  1  0.292424  0.963330  0.579010  1
  Fe  Fe58  1  0.972149  0.381153  0.584253  1
  Fe  Fe59  1  0.533954  0.655400  0.542570  1
  Fe  Fe60  1  0.252930  0.518231  0.563383  1
  Fe  Fe61  1  0.223491  0.660959  0.617690  1
  Fe  Fe62  1  0.942830  0.524708  0.638541  1
  Fe  Fe63  1  0.504454  0.797390  0.596792  1
  Fe  Fe64  1  0.199250  0.271542  0.608150  1
  Fe  Fe65  1  0.918011  0.135176  0.628923  1
  Fe  Fe66  1  0.637362  0.994885  0.650018  1
  Fe  Fe67  1  0.011841  0.826412  0.599905  1
  Fe  Fe68  1  0.730426  0.688920  0.620664  1
  Fe  Fe69  1  0.449956  0.551866  0.641489  1
  Fe  Fe70  1  0.129745  0.969685  0.646754  1
  Fe  Fe71  1  0.691574  0.244177  0.605026  1
  Fe  Fe72  1  0.410202  0.106740  0.625948  1
  Fe  Fe73  1  0.380073  0.251523  0.680445  1
  Fe  Fe74  1  0.099247  0.112488  0.701090  1
  Fe  Fe75  1  0.661069  0.384549  0.659447  1
  Fe  Fe76  1  0.357434  0.860140  0.670517  1
  Fe  Fe77  1  0.075274  0.721363  0.691414  1
  Fe  Fe78  1  0.795396  0.584284  0.712343  1
  Fe  Fe79  1  0.169937  0.415518  0.662586  1
  Fe  Fe80  1  0.887749  0.277424  0.683104  1
  Fe  Fe81  1  0.601007  0.137222  0.702259  1
  Fe  Fe82  1  0.284998  0.553521  0.708677  1
  Fe  Fe83  1  0.849724  0.833008  0.667355  1
  Fe  Fe84  1  0.565274  0.697110  0.688749  1
  C  C85  1  0.502406  0.317181  0.331582  1
  C  C86  1  0.068771  0.597409  0.289631  1
  C  C87  1  0.780852  0.454443  0.310602  1
  C  C88  1  0.361140  0.747762  0.342070  1
  C  C89  1  0.925345  0.022251  0.300324  1
  C  C90  1  0.642952  0.886623  0.321214  1
  C  C91  1  0.659519  0.905792  0.394085  1
  C  C92  1  0.220908  0.180481  0.352425  1
  C  C93  1  0.940206  0.043432  0.373176  1
  C  C94  1  0.519122  0.337268  0.404545  1
  C  C95  1  0.080319  0.611591  0.363016  1
  C  C96  1  0.800299  0.474454  0.383563  1
  C  C97  1  0.817033  0.494622  0.456600  1
  C  C98  1  0.378712  0.768916  0.414952  1
  C  C99  1  0.097935  0.631877  0.435814  1
  C  C100  1  0.676813  0.926173  0.467043  1
  C  C101  1  0.238180  0.200080  0.425360  1
  C  C102  1  0.957547  0.063279  0.446178  1
  C  C103  1  0.974739  0.083557  0.519148  1
  C  C104  1  0.536340  0.357620  0.477455  1
  C  C105  1  0.255526  0.220572  0.498304  1
  C  C106  1  0.834308  0.514953  0.529557  1
  C  C107  1  0.396084  0.789158  0.487887  1
  C  C108  1  0.115012  0.652001  0.508715  1
  C  C109  1  0.132336  0.672221  0.581649  1
  C  C110  1  0.694056  0.946556  0.540004  1
  C  C111  1  0.413125  0.809291  0.560786  1
  C  C112  1  0.992129  0.103887  0.592096  1
  C  C113  1  0.553512  0.377877  0.550412  1
  C  C114  1  0.272781  0.240931  0.571255  1
  C  C115  1  0.289857  0.260860  0.644261  1
  C  C116  1  0.851617  0.535375  0.602487  1
  C  C117  1  0.570809  0.397510  0.623379  1
  C  C118  1  0.150014  0.692541  0.654554  1
  C  C119  1  0.710681  0.966625  0.613020  1
  C  C120  1  0.430752  0.829559  0.633615  1
  C  C121  1  0.442063  0.847313  0.707080  1
  C  C122  1  0.009503  0.124490  0.664948  1
  C  C123  1  0.729363  0.985306  0.686046  1
  C  C124  1  0.305939  0.278162  0.717435  1
  C  C125  1  0.867962  0.554945  0.675344  1
  C  C126  1  0.587816  0.420755  0.696168  1
