# generated using pymatgen
data_Fe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66982952
_cell_length_b   11.86444403
_cell_length_c   46.64221129
_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   'Fe88 C44'
_cell_volume   2584.20849777
_cell_formula_units_Z   44
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  0.261128  0.878587  0.291944  1
  Fe  Fe2  1  0.274536  0.306121  0.312593  1
  Fe  Fe3  1  0.720366  0.784268  0.273668  1
  Fe  Fe4  1  0.730312  0.217530  0.294241  1
  Fe  Fe5  1  0.239707  0.661073  0.281975  1
  Fe  Fe6  1  0.236358  0.092860  0.302356  1
  Fe  Fe7  1  0.775553  0.001005  0.283856  1
  Fe  Fe8  1  0.776432  0.432752  0.304882  1
  Fe  Fe9  1  0.276359  0.737784  0.333252  1
  Fe  Fe10  1  0.277176  0.169643  0.354576  1
  Fe  Fe11  1  0.728607  0.648640  0.314854  1
  Fe  Fe12  1  0.727344  0.082045  0.335788  1
  Fe  Fe13  1  0.230899  0.523063  0.322986  1
  Fe  Fe14  1  0.225902  0.954170  0.344006  1
  Fe  Fe15  1  0.775036  0.865771  0.325611  1
  Fe  Fe16  1  0.775492  0.298127  0.346246  1
  Fe  Fe17  1  0.275996  0.602435  0.375241  1
  Fe  Fe18  1  0.274895  0.035049  0.396125  1
  Fe  Fe19  1  0.727665  0.514250  0.356459  1
  Fe  Fe20  1  0.726376  0.946233  0.377355  1
  Fe  Fe21  1  0.225675  0.386322  0.364941  1
  Fe  Fe22  1  0.225044  0.818587  0.385694  1
  Fe  Fe23  1  0.774327  0.730010  0.366875  1
  Fe  Fe24  1  0.775226  0.162834  0.387950  1
  Fe  Fe25  1  0.274266  0.467712  0.416910  1
  Fe  Fe26  1  0.274278  0.900058  0.437712  1
  Fe  Fe27  1  0.726375  0.379201  0.398383  1
  Fe  Fe28  1  0.726180  0.811290  0.419170  1
  Fe  Fe29  1  0.227056  0.251507  0.406525  1
  Fe  Fe30  1  0.227157  0.683991  0.427305  1
  Fe  Fe31  1  0.774924  0.595322  0.408759  1
  Fe  Fe32  1  0.774923  0.027495  0.429612  1
  Fe  Fe33  1  0.275167  0.332106  0.458601  1
  Fe  Fe34  1  0.274946  0.764582  0.479414  1
  Fe  Fe35  1  0.726497  0.243654  0.439993  1
  Fe  Fe36  1  0.726445  0.676041  0.460802  1
  Fe  Fe37  1  0.226213  0.116018  0.448166  1
  Fe  Fe38  1  0.226302  0.548415  0.469005  1
  Fe  Fe39  1  0.774727  0.459868  0.450394  1
  Fe  Fe40  1  0.774692  0.892178  0.471216  1
  Fe  Fe41  1  0.274908  0.196916  0.500267  1
  Fe  Fe42  1  0.274642  0.629424  0.521104  1
  Fe  Fe43  1  0.726408  0.108338  0.481631  1
  Fe  Fe44  1  0.726121  0.540895  0.502475  1
  Fe  Fe45  1  0.226087  0.980716  0.489844  1
  Fe  Fe46  1  0.226415  0.413231  0.510683  1
  Fe  Fe47  1  0.774874  0.324621  0.492062  1
  Fe  Fe48  1  0.775036  0.757057  0.512893  1
  Fe  Fe49  1  0.274723  0.061754  0.541923  1
  Fe  Fe50  1  0.274809  0.494088  0.562718  1
  Fe  Fe51  1  0.726192  0.973176  0.523321  1
  Fe  Fe52  1  0.726101  0.405601  0.544151  1
  Fe  Fe53  1  0.226432  0.845573  0.531511  1
  Fe  Fe54  1  0.226419  0.277848  0.552329  1
  Fe  Fe55  1  0.774802  0.189353  0.533732  1
  Fe  Fe56  1  0.774388  0.621581  0.554590  1
  Fe  Fe57  1  0.275039  0.926385  0.583553  1
  Fe  Fe58  1  0.275141  0.358702  0.604357  1
  Fe  Fe59  1  0.727230  0.837597  0.565008  1
  Fe  Fe60  1  0.726994  0.270068  0.585812  1
  Fe  Fe61  1  0.226159  0.710243  0.573120  1
  Fe  Fe62  1  0.226403  0.142472  0.594001  1
  Fe  Fe63  1  0.774452  0.053909  0.575423  1
  Fe  Fe64  1  0.774487  0.486376  0.596185  1
  Fe  Fe65  1  0.274012  0.791432  0.625467  1
  Fe  Fe66  1  0.274031  0.223192  0.646205  1
  Fe  Fe67  1  0.724992  0.703126  0.606590  1
  Fe  Fe68  1  0.726324  0.135047  0.627431  1
  Fe  Fe69  1  0.226172  0.575152  0.614902  1
  Fe  Fe70  1  0.226915  0.007847  0.635814  1
  Fe  Fe71  1  0.776634  0.919316  0.617047  1
  Fe  Fe72  1  0.777168  0.352019  0.637806  1
  Fe  Fe73  1  0.275211  0.656365  0.666676  1
  Fe  Fe74  1  0.274757  0.089323  0.687746  1
  Fe  Fe75  1  0.725327  0.567384  0.648343  1
  Fe  Fe76  1  0.725419  0.999716  0.669463  1
  Fe  Fe77  1  0.227066  0.439703  0.656550  1
  Fe  Fe78  1  0.227795  0.871492  0.677202  1
  Fe  Fe79  1  0.773477  0.783222  0.658841  1
  Fe  Fe80  1  0.772506  0.215120  0.679831  1
  Fe  Fe81  1  0.274734  0.520283  0.708500  1
  Fe  Fe82  1  0.280791  0.953514  0.729118  1
  Fe  Fe83  1  0.736801  0.428912  0.689768  1
  Fe  Fe84  1  0.738313  0.860740  0.710604  1
  Fe  Fe85  1  0.226986  0.304782  0.697871  1
  Fe  Fe86  1  0.222419  0.737588  0.718925  1
  Fe  Fe87  1  0.762725  0.643213  0.700568  1
  Fe  Fe88  1  0.763417  0.076399  0.720807  1
  C  C89  1  0.506780  0.114139  0.271772  1
  C  C90  1  0.504459  0.544462  0.292680  1
  C  C91  1  0.999496  0.761974  0.303395  1
  C  C92  1  0.001587  0.330083  0.282363  1
  C  C93  1  0.501080  0.977584  0.313963  1
  C  C94  1  0.499908  0.409660  0.334815  1
  C  C95  1  0.002565  0.626120  0.345053  1
  C  C96  1  0.002911  0.193804  0.324497  1
  C  C97  1  0.499162  0.841920  0.355552  1
  C  C98  1  0.501350  0.274840  0.376392  1
  C  C99  1  1.000236  0.491096  0.386756  1
  C  C100  1  1.000606  0.058450  0.365997  1
  C  C101  1  0.500985  0.707165  0.397120  1
  C  C102  1  0.500713  0.139366  0.418054  1
  C  C103  1  1.000802  0.355577  0.428485  1
  C  C104  1  0.999938  0.923275  0.407575  1
  C  C105  1  0.500499  0.571791  0.438868  1
  C  C106  1  0.500324  0.004080  0.459710  1
  C  C107  1  1.000669  0.220297  0.470134  1
  C  C108  1  1.000713  0.787952  0.449280  1
  C  C109  1  0.500577  0.436522  0.480538  1
  C  C110  1  0.500574  0.868886  0.501365  1
  C  C111  1  1.000484  0.085056  0.511785  1
  C  C112  1  1.000599  0.652718  0.490947  1
  C  C113  1  0.500613  0.301269  0.522194  1
  C  C114  1  0.500769  0.733670  0.543023  1
  C  C115  1  1.000512  0.949825  0.553448  1
  C  C116  1  1.000353  0.517485  0.532606  1
  C  C117  1  0.500657  0.165958  0.563873  1
  C  C118  1  0.500058  0.598330  0.584725  1
  C  C119  1  0.001271  0.814446  0.595176  1
  C  C120  1  1.000621  0.382172  0.574255  1
  C  C121  1  0.500392  0.030544  0.605576  1
  C  C122  1  0.500383  0.463049  0.626333  1
  C  C123  1  0.998942  0.679378  0.636725  1
  C  C124  1  0.001119  0.246836  0.615965  1
  C  C125  1  0.501998  0.895901  0.647135  1
  C  C126  1  0.502189  0.327734  0.667814  1
  C  C127  1  0.001401  0.544507  0.678330  1
  C  C128  1  0.998886  0.111576  0.657709  1
  C  C129  1  0.500293  0.759428  0.689055  1
  C  C130  1  0.498724  0.193003  0.710084  1
  C  C131  1  0.004545  0.407674  0.720590  1
  C  C132  1  0.003705  0.976095  0.699214  1
