# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68618554
_cell_length_b   8.45203610
_cell_length_c   50.64331107
_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   'Fe72 C24'
_cell_volume   2005.87061129
_cell_formula_units_Z   24
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  0.182528  0.463029  0.332542  1
  Fe  Fe2  1  0.686906  0.295643  0.297499  1
  Fe  Fe3  1  0.403390  0.257880  0.261301  1
  Fe  Fe4  1  0.444687  -0.006518  0.285697  1
  Fe  Fe5  1  0.711677  0.538030  0.316694  1
  Fe  Fe6  1  0.204343  0.223334  0.312956  1
  Fe  Fe7  1  0.953352  0.078253  0.267414  1
  Fe  Fe8  1  0.922240  0.008756  0.320563  1
  Fe  Fe9  1  0.431889  0.749155  0.308375  1
  Fe  Fe10  1  0.635751  0.567315  0.268190  1
  Fe  Fe11  1  0.920695  0.803228  0.289110  1
  Fe  Fe12  1  0.167411  0.501056  0.286007  1
  Fe  Fe13  1  0.180468  0.153361  0.409318  1
  Fe  Fe14  1  0.680527  -0.013857  0.373993  1
  Fe  Fe15  1  0.399274  0.947879  0.338150  1
  Fe  Fe16  1  0.450048  0.684495  0.362363  1
  Fe  Fe17  1  0.705828  0.226935  0.393389  1
  Fe  Fe18  1  0.205541  0.912822  0.389682  1
  Fe  Fe19  1  0.949656  0.765938  0.343969  1
  Fe  Fe20  1  0.924979  0.700631  0.397788  1
  Fe  Fe21  1  0.424772  0.439923  0.385590  1
  Fe  Fe22  1  0.653350  0.260175  0.343715  1
  Fe  Fe23  1  0.901384  0.501270  0.368275  1
  Fe  Fe24  1  0.153605  0.189944  0.362892  1
  Fe  Fe25  1  0.180287  0.843828  0.486357  1
  Fe  Fe26  1  0.681143  0.675715  0.450992  1
  Fe  Fe27  1  0.400324  0.639040  0.415180  1
  Fe  Fe28  1  0.449514  0.374266  0.439298  1
  Fe  Fe29  1  0.705422  0.916822  0.470338  1
  Fe  Fe30  1  0.205772  0.602972  0.466940  1
  Fe  Fe31  1  0.949584  0.455961  0.421119  1
  Fe  Fe32  1  0.924848  0.390179  0.474784  1
  Fe  Fe33  1  0.424410  0.129705  0.462532  1
  Fe  Fe34  1  0.655444  0.950548  0.420530  1
  Fe  Fe35  1  0.899383  0.190728  0.445186  1
  Fe  Fe36  1  0.154835  0.879959  0.439852  1
  Fe  Fe37  1  0.179715  0.533290  0.563344  1
  Fe  Fe38  1  0.680869  0.365171  0.527971  1
  Fe  Fe39  1  0.400115  0.328760  0.492165  1
  Fe  Fe40  1  0.449511  0.063882  0.516259  1
  Fe  Fe41  1  0.705234  0.606389  0.547303  1
  Fe  Fe42  1  0.205714  0.292494  0.543931  1
  Fe  Fe43  1  0.949367  0.145591  0.498080  1
  Fe  Fe44  1  0.924782  0.079646  0.551719  1
  Fe  Fe45  1  0.424202  0.819269  0.539482  1
  Fe  Fe46  1  0.655142  0.640105  0.497485  1
  Fe  Fe47  1  0.899584  0.880308  0.522158  1
  Fe  Fe48  1  0.155047  0.569437  0.516857  1
  Fe  Fe49  1  0.177988  0.222193  0.640316  1
  Fe  Fe50  1  0.680925  0.054198  0.604976  1
  Fe  Fe51  1  0.400209  0.018185  0.569161  1
  Fe  Fe52  1  0.449666  0.753479  0.593300  1
  Fe  Fe53  1  0.704566  0.295825  0.624180  1
  Fe  Fe54  1  0.205879  0.981749  0.620840  1
  Fe  Fe55  1  0.948875  0.835018  0.575066  1
  Fe  Fe56  1  0.924715  0.768827  0.628548  1
  Fe  Fe57  1  0.423185  0.509223  0.616431  1
  Fe  Fe58  1  0.654693  0.329796  0.574441  1
  Fe  Fe59  1  0.899094  0.569331  0.599112  1
  Fe  Fe60  1  0.155081  0.258860  0.593813  1
  Fe  Fe61  1  0.228157  0.917397  0.716277  1
  Fe  Fe62  1  0.679970  0.742535  0.682163  1
  Fe  Fe63  1  0.399381  0.708095  0.646317  1
  Fe  Fe64  1  0.454436  0.445303  0.669973  1
  Fe  Fe65  1  0.705516  0.983530  0.700333  1
  Fe  Fe66  1  0.209883  0.664767  0.697075  1
  Fe  Fe67  1  0.949458  0.524691  0.652019  1
  Fe  Fe68  1  0.930863  0.453258  0.704718  1
  Fe  Fe69  1  0.417134  0.204602  0.693315  1
  Fe  Fe70  1  0.652806  0.020176  0.651414  1
  Fe  Fe71  1  0.898399  0.254875  0.675923  1
  Fe  Fe72  1  0.153932  0.949049  0.670488  1
  C  C73  1  0.068164  0.648700  0.313366  1
  C  C74  1  0.552147  0.788298  0.272676  1
  C  C75  1  0.559462  0.111437  0.316353  1
  C  C76  1  1.047637  0.287155  0.279547  1
  C  C77  1  0.061417  0.338734  0.390297  1
  C  C78  1  0.545680  0.476464  0.349844  1
  C  C79  1  0.561245  0.801578  0.393214  1
  C  C80  1  1.042900  0.974492  0.356394  1
  C  C81  1  0.060919  0.028685  0.467216  1
  C  C82  1  0.543722  0.166127  0.426737  1
  C  C83  1  0.561161  0.491104  0.470166  1
  C  C84  1  1.044511  0.664225  0.433578  1
  C  C85  1  0.060781  0.718225  0.544201  1
  C  C86  1  0.543963  0.855766  0.503702  1
  C  C87  1  0.561026  0.180546  0.547150  1
  C  C88  1  1.044328  0.353770  0.510575  1
  C  C89  1  0.060451  0.407420  0.621180  1
  C  C90  1  0.543345  0.545440  0.580654  1
  C  C91  1  0.561057  0.869846  0.624229  1
  C  C92  1  1.044096  0.043257  0.587515  1
  C  C93  1  0.061952  0.095140  0.698294  1
  C  C94  1  0.541372  0.235918  0.657529  1
  C  C95  1  0.567599  0.556626  0.701368  1
  C  C96  1  1.041872  0.733406  0.664429  1
