# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68868180
_cell_length_b   11.71966514
_cell_length_c   50.51232781
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe96 C32'
_cell_volume   2775.64133149
_cell_formula_units_Z   32
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  0.178931  0.473817  0.312817  1
  Fe  Fe2  1  0.178393  0.152955  0.367944  1
  Fe  Fe3  1  0.686135  0.089965  0.324793  1
  Fe  Fe4  1  0.706210  0.409973  0.269365  1
  Fe  Fe5  1  0.404837  0.117358  0.288868  1
  Fe  Fe6  1  0.397941  0.795762  0.344488  1
  Fe  Fe7  1  0.448591  0.581131  0.352661  1
  Fe  Fe8  1  0.449208  0.900919  0.297263  1
  Fe  Fe9  1  0.704104  0.225392  0.356670  1
  Fe  Fe10  1  0.707361  0.548846  0.301716  1
  Fe  Fe11  1  0.204543  0.340425  0.281055  1
  Fe  Fe12  1  0.203794  0.017913  0.336367  1
  Fe  Fe13  1  0.964339  0.978776  0.285589  1
  Fe  Fe14  1  0.948377  0.662538  0.339606  1
  Fe  Fe15  1  0.916843  0.180178  0.276093  1
  Fe  Fe16  1  0.920730  0.860883  0.331214  1
  Fe  Fe17  1  0.422648  0.381377  0.361166  1
  Fe  Fe18  1  0.429078  0.703287  0.305319  1
  Fe  Fe19  1  0.657393  0.320031  0.311386  1
  Fe  Fe20  1  0.655306  -0.001302  0.367081  1
  Fe  Fe21  1  0.898828  0.448216  0.348266  1
  Fe  Fe22  1  0.915087  0.766147  0.289766  1
  Fe  Fe23  1  0.156402  0.245030  0.325946  1
  Fe  Fe24  1  0.182573  0.557835  0.271340  1
  Fe  Fe25  1  0.179389  0.831243  0.423241  1
  Fe  Fe26  1  0.179429  0.510610  0.479008  1
  Fe  Fe27  1  0.679841  0.447702  0.436128  1
  Fe  Fe28  1  0.679076  0.769324  0.380424  1
  Fe  Fe29  1  0.398941  0.474420  0.400276  1
  Fe  Fe30  1  0.398476  0.152780  0.455860  1
  Fe  Fe31  1  0.448232  0.938484  0.463907  1
  Fe  Fe32  1  0.448032  0.259825  0.408341  1
  Fe  Fe33  1  0.704251  0.583215  0.467902  1
  Fe  Fe34  1  0.704420  0.904360  0.412253  1
  Fe  Fe35  1  0.204257  0.696578  0.391268  1
  Fe  Fe36  1  0.204406  0.375129  0.447242  1
  Fe  Fe37  1  0.947359  0.340924  0.395781  1
  Fe  Fe38  1  0.948313  0.019540  0.451224  1
  Fe  Fe39  1  0.923795  0.540992  0.387296  1
  Fe  Fe40  1  0.923365  0.219304  0.442862  1
  Fe  Fe41  1  0.423262  0.738965  0.472240  1
  Fe  Fe42  1  0.423306  0.060158  0.416699  1
  Fe  Fe43  1  0.655154  0.677668  0.422501  1
  Fe  Fe44  1  0.654772  0.356258  0.478179  1
  Fe  Fe45  1  0.897968  0.805434  0.459245  1
  Fe  Fe46  1  0.897437  0.126249  0.403736  1
  Fe  Fe47  1  0.154989  0.602400  0.436957  1
  Fe  Fe48  1  0.153211  0.922714  0.381370  1
  Fe  Fe49  1  0.179841  0.189206  0.534610  1
  Fe  Fe50  1  0.179076  0.867584  0.590314  1
  Fe  Fe51  1  0.679389  0.805665  0.547497  1
  Fe  Fe52  1  0.679429  0.126298  0.491730  1
  Fe  Fe53  1  0.397968  0.831474  0.511493  1
  Fe  Fe54  1  0.397437  0.510659  0.567002  1
  Fe  Fe55  1  0.447359  0.295985  0.574958  1
  Fe  Fe56  1  0.448313  0.617368  0.519514  1
  Fe  Fe57  1  0.704257  0.940330  0.579470  1
  Fe  Fe58  1  0.704406  0.261779  0.523496  1
  Fe  Fe59  1  0.204251  0.053693  0.502836  1
  Fe  Fe60  1  0.204420  0.732548  0.558485  1
  Fe  Fe61  1  0.948232  0.698425  0.506832  1
  Fe  Fe62  1  0.948032  0.377084  0.562398  1
  Fe  Fe63  1  0.923262  0.897944  0.498498  1
  Fe  Fe64  1  0.923306  0.576750  0.554040  1
  Fe  Fe65  1  0.423795  0.095916  0.583443  1
  Fe  Fe66  1  0.423365  0.417604  0.527877  1
  Fe  Fe67  1  0.654989  0.034508  0.533781  1
  Fe  Fe68  1  0.653211  0.714195  0.589369  1
  Fe  Fe69  1  0.898941  0.162489  0.570462  1
  Fe  Fe70  1  0.898476  0.484128  0.514878  1
  Fe  Fe71  1  0.155154  0.959241  0.548238  1
  Fe  Fe72  1  0.154772  0.280650  0.492560  1
  Fe  Fe73  1  0.186135  0.546944  0.645946  1
  Fe  Fe74  1  0.206210  0.226936  0.701373  1
  Fe  Fe75  1  0.678931  0.163092  0.657921  1
  Fe  Fe76  1  0.678393  0.483954  0.602794  1
  Fe  Fe77  1  0.398828  0.188693  0.622472  1
  Fe  Fe78  1  0.415087  0.870761  0.680972  1
  Fe  Fe79  1  0.464339  0.658132  0.685149  1
  Fe  Fe80  1  0.448377  0.974370  0.631132  1
  Fe  Fe81  1  0.704543  0.296484  0.689683  1
  Fe  Fe82  1  0.703794  0.618995  0.634371  1
  Fe  Fe83  1  0.204104  0.411517  0.614068  1
  Fe  Fe84  1  0.207361  0.088062  0.669022  1
  Fe  Fe85  1  0.948591  0.055777  0.618078  1
  Fe  Fe86  1  0.949208  0.735990  0.673475  1
  Fe  Fe87  1  0.922648  0.255532  0.609573  1
  Fe  Fe88  1  0.929078  0.933622  0.665420  1
  Fe  Fe89  1  0.416843  0.456730  0.694645  1
  Fe  Fe90  1  0.420730  0.776025  0.639524  1
  Fe  Fe91  1  0.656402  0.391879  0.644792  1
  Fe  Fe92  1  0.682573  0.079073  0.699398  1
  Fe  Fe93  1  0.904837  0.519551  0.681871  1
  Fe  Fe94  1  0.897941  0.841147  0.626250  1
  Fe  Fe95  1  0.157393  0.316877  0.659353  1
  Fe  Fe96  1  0.155306  0.638210  0.603658  1
  C  C97  1  0.059038  0.306115  0.360083  1
  C  C98  1  0.066711  0.626989  0.304126  1
  C  C99  1  0.543805  0.457204  0.329360  1
  C  C100  1  0.546642  0.779251  0.273396  1
  C  C101  1  0.559826  0.260472  0.277112  1
  C  C102  1  0.559577  0.937920  0.332882  1
  C  C103  1  1.050214  0.107262  0.307834  1
  C  C104  1  1.041578  0.785864  0.363149  1
  C  C105  1  0.059708  0.663715  0.471121  1
  C  C106  1  0.060179  0.984591  0.415535  1
  C  C107  1  0.542567  0.815118  0.440416  1
  C  C108  1  0.542311  0.136371  0.384873  1
  C  C109  1  0.560141  0.616161  0.388349  1
  C  C110  1  0.559888  0.294639  0.444036  1
  C  C111  1  1.043462  0.464702  0.419090  1
  C  C112  1  1.042942  0.143050  0.474665  1
  C  C113  1  0.060141  0.020747  0.582389  1
  C  C114  1  0.059888  0.342269  0.526703  1
  C  C115  1  0.543462  0.172206  0.551648  1
  C  C116  1  0.542942  0.493858  0.496073  1
  C  C117  1  0.559708  0.973194  0.499618  1
  C  C118  1  0.560179  0.652317  0.555203  1
  C  C119  1  1.042567  0.821790  0.530323  1
  C  C120  1  1.042311  0.500538  0.585865  1
  C  C121  1  0.059826  0.376437  0.693626  1
  C  C122  1  0.059577  0.698989  0.637856  1
  C  C123  1  0.550214  0.529647  0.662904  1
  C  C124  1  0.541578  0.851044  0.607589  1
  C  C125  1  0.559038  0.330793  0.610655  1
  C  C126  1  0.566711  0.009919  0.666612  1
  C  C127  1  1.043805  0.179705  0.641378  1
  C  C128  1  1.046642  0.857658  0.697342  1
