# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64017707
_cell_length_b   7.99205460
_cell_length_c   47.51912654
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.41367604
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe84 C28'
_cell_volume   2311.10269274
_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  0.098098  0.659914  0.335508  1
  Fe  Fe2  1  0.737702  0.235089  0.310098  1
  Fe  Fe3  1  0.396895  0.708616  0.311283  1
  Fe  Fe4  1  0.030128  0.301993  0.289027  1
  Fe  Fe5  1  0.915839  0.663771  0.281461  1
  Fe  Fe6  1  0.284325  0.430171  0.302828  1
  Fe  Fe7  1  0.054794  0.998308  0.282988  1
  Fe  Fe8  1  0.340407  0.041619  0.311964  1
  Fe  Fe9  1  0.215140  0.291337  0.344446  1
  Fe  Fe10  1  0.850385  0.524638  0.324147  1
  Fe  Fe11  1  0.116302  0.950117  0.340664  1
  Fe  Fe12  1  0.793095  0.921238  0.310661  1
  Fe  Fe13  1  0.724984  0.449564  0.396840  1
  Fe  Fe14  1  0.363356  0.026271  0.373270  1
  Fe  Fe15  1  0.010928  0.522118  0.375646  1
  Fe  Fe16  1  0.657311  0.092685  0.352674  1
  Fe  Fe17  1  0.542018  0.457777  0.343757  1
  Fe  Fe18  1  0.912959  0.229414  0.362572  1
  Fe  Fe19  1  0.641902  0.804683  0.345929  1
  Fe  Fe20  1  0.960406  0.832521  0.376616  1
  Fe  Fe21  1  0.839122  0.087193  0.406513  1
  Fe  Fe22  1  0.470587  0.315934  0.385863  1
  Fe  Fe23  1  0.728335  0.741768  0.403717  1
  Fe  Fe24  1  0.413480  0.715945  0.372235  1
  Fe  Fe25  1  0.348907  0.245167  0.459047  1
  Fe  Fe26  1  0.987972  0.818892  0.435766  1
  Fe  Fe27  1  0.636717  0.315159  0.437855  1
  Fe  Fe28  1  0.274842  0.888758  0.414657  1
  Fe  Fe29  1  0.160370  0.254570  0.404538  1
  Fe  Fe30  1  0.530895  0.022642  0.425873  1
  Fe  Fe31  1  0.272738  0.597408  0.407992  1
  Fe  Fe32  1  0.585608  0.624387  0.439248  1
  Fe  Fe33  1  0.464518  0.879369  0.469093  1
  Fe  Fe34  1  0.094336  0.110484  0.447882  1
  Fe  Fe35  1  0.351842  0.536488  0.465793  1
  Fe  Fe36  1  0.039542  0.508683  0.434520  1
  Fe  Fe37  1  0.973656  0.038370  0.521138  1
  Fe  Fe38  1  0.612993  0.611579  0.497993  1
  Fe  Fe39  1  0.261243  0.108825  0.500075  1
  Fe  Fe40  1  0.900716  0.681935  0.476927  1
  Fe  Fe41  1  0.784847  0.047802  0.466751  1
  Fe  Fe42  1  0.156130  0.816110  0.487976  1
  Fe  Fe43  1  0.897854  0.390654  0.470126  1
  Fe  Fe44  1  0.209764  0.418109  0.501408  1
  Fe  Fe45  1  0.089394  0.672577  0.531324  1
  Fe  Fe46  1  0.718306  0.904222  0.510083  1
  Fe  Fe47  1  0.976355  0.329647  0.527920  1
  Fe  Fe48  1  0.664554  0.302213  0.496684  1
  Fe  Fe49  1  0.599359  0.831736  0.583408  1
  Fe  Fe50  1  0.237638  0.405235  0.560236  1
  Fe  Fe51  1  0.886360  0.901374  0.562275  1
  Fe  Fe52  1  0.525243  0.475128  0.539052  1
  Fe  Fe53  1  0.409639  0.841118  0.528963  1
  Fe  Fe54  1  0.779783  0.609949  0.550175  1
  Fe  Fe55  1  0.522486  0.183944  0.532309  1
  Fe  Fe56  1  0.834540  0.211735  0.563534  1
  Fe  Fe57  1  0.714223  0.466029  0.593528  1
  Fe  Fe58  1  0.343628  0.697774  0.572161  1
  Fe  Fe59  1  0.602086  0.122797  0.590004  1
  Fe  Fe60  1  0.288824  0.095922  0.558872  1
  Fe  Fe61  1  0.217165  0.627704  0.645418  1
  Fe  Fe62  1  0.863229  0.198688  0.622453  1
  Fe  Fe63  1  0.510811  0.694636  0.624798  1
  Fe  Fe64  1  0.148953  0.271319  0.601204  1
  Fe  Fe65  1  0.034986  0.633155  0.591542  1
  Fe  Fe66  1  0.407334  0.402138  0.612464  1
  Fe  Fe67  1  0.146273  0.978178  0.594412  1
  Fe  Fe68  1  0.461133  0.005546  0.625796  1
  Fe  Fe69  1  0.332027  0.262912  0.654424  1
  Fe  Fe70  1  0.961775  0.491662  0.635537  1
  Fe  Fe71  1  0.232327  0.916012  0.652022  1
  Fe  Fe72  1  0.913141  0.888851  0.621388  1
  Fe  Fe73  1  0.844277  0.419370  0.709059  1
  Fe  Fe74  1  0.477663  0.012482  0.686700  1
  Fe  Fe75  1  0.136432  0.486266  0.688003  1
  Fe  Fe76  1  0.775087  0.061726  0.662407  1
  Fe  Fe77  1  0.659103  0.430123  0.653664  1
  Fe  Fe78  1  0.023039  0.196846  0.673864  1
  Fe  Fe79  1  0.757765  0.771122  0.657352  1
  Fe  Fe80  1  0.081350  0.800086  0.687323  1
  Fe  Fe81  1  0.958738  0.057285  0.716526  1
  Fe  Fe82  1  0.590460  0.290727  0.695219  1
  Fe  Fe83  1  0.819532  0.723185  0.715072  1
  Fe  Fe84  1  0.533697  0.679719  0.686115  1
  C  C85  1  0.658022  0.751438  0.304843  1
  C  C86  1  0.024677  0.190350  0.324697  1
  C  C87  1  0.099989  0.766292  0.299376  1
  C  C88  1  0.473507  0.208534  0.321144  1
  C  C89  1  0.282149  0.543305  0.366790  1
  C  C90  1  0.648651  0.982175  0.388315  1
  C  C91  1  0.724439  0.563717  0.361247  1
  C  C92  1  0.094727  0.002494  0.382716  1
  C  C93  1  0.906852  0.337302  0.428700  1
  C  C94  1  0.273856  0.776780  0.450414  1
  C  C95  1  0.350648  0.356966  0.423305  1
  C  C96  1  0.718989  0.795266  0.445096  1
  C  C97  1  0.530904  0.131524  0.490840  1
  C  C98  1  0.898561  0.570225  0.512668  1
  C  C99  1  0.975699  0.150113  0.485396  1
  C  C100  1  0.343409  0.588807  0.507248  1
  C  C101  1  0.155298  0.925185  0.552982  1
  C  C102  1  0.523534  0.363652  0.574825  1
  C  C103  1  0.600431  0.943530  0.547638  1
  C  C104  1  0.967374  0.383062  0.569304  1
  C  C105  1  0.779511  0.718319  0.615362  1
  C  C106  1  0.149798  0.157241  0.636810  1
  C  C107  1  0.225943  0.737523  0.609722  1
  C  C108  1  0.590458  0.179682  0.631128  1
  C  C109  1  0.400855  0.512543  0.676987  1
  C  C110  1  0.774618  0.954859  0.698579  1
  C  C111  1  0.849492  0.531061  0.673385  1
  C  C112  1  0.216080  0.970205  0.693058  1
