# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76525084
_cell_length_b   6.42677970
_cell_length_c   46.35898787
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   127.16447602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe60 C20'
_cell_volume   1843.69549341
_cell_formula_units_Z   20
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  0.906375  0.125595  0.312512  1
  Fe  Fe2  1  0.189887  0.680595  0.302207  1
  Fe  Fe3  1  0.515441  0.670592  0.305359  1
  Fe  Fe4  1  0.256212  0.138392  0.310789  1
  Fe  Fe5  1  0.567715  0.126627  0.309991  1
  Fe  Fe6  1  0.831365  0.658350  0.303902  1
  Fe  Fe7  1  0.310270  0.932591  0.355559  1
  Fe  Fe8  1  0.582613  0.478180  0.345396  1
  Fe  Fe9  1  0.920979  0.467771  0.347759  1
  Fe  Fe10  1  0.656880  0.941788  0.353166  1
  Fe  Fe11  1  0.972300  0.943201  0.353218  1
  Fe  Fe12  1  0.236653  0.469075  0.347694  1
  Fe  Fe13  1  0.714640  0.740868  0.399425  1
  Fe  Fe14  1  0.987549  0.287017  0.388749  1
  Fe  Fe15  1  0.324869  0.275782  0.391201  1
  Fe  Fe16  1  0.062318  0.751311  0.396773  1
  Fe  Fe17  1  0.377194  0.752570  0.396840  1
  Fe  Fe18  1  0.639999  0.276436  0.391160  1
  Fe  Fe19  1  0.118939  0.549670  0.442742  1
  Fe  Fe20  1  0.391894  0.096075  0.432196  1
  Fe  Fe21  1  0.729399  0.084714  0.434672  1
  Fe  Fe22  1  0.466873  0.560723  0.440412  1
  Fe  Fe23  1  0.781633  0.560139  0.440306  1
  Fe  Fe24  1  0.044289  0.084634  0.434555  1
  Fe  Fe25  1  0.523052  0.357966  0.486180  1
  Fe  Fe26  1  0.796207  0.904320  0.475732  1
  Fe  Fe27  1  0.133494  0.893469  0.478162  1
  Fe  Fe28  1  0.871392  0.369033  0.483790  1
  Fe  Fe29  1  0.186022  0.368962  0.483798  1
  Fe  Fe30  1  0.448377  0.893861  0.478176  1
  Fe  Fe31  1  0.927537  0.166855  0.529705  1
  Fe  Fe32  1  0.200574  0.712836  0.519200  1
  Fe  Fe33  1  0.537973  0.702266  0.521648  1
  Fe  Fe34  1  0.276128  0.177877  0.527257  1
  Fe  Fe35  1  0.590632  0.177645  0.527326  1
  Fe  Fe36  1  0.852522  0.702086  0.521632  1
  Fe  Fe37  1  0.331877  0.975468  0.573134  1
  Fe  Fe38  1  0.605048  0.521528  0.562697  1
  Fe  Fe39  1  0.942348  0.511000  0.565086  1
  Fe  Fe40  1  0.680050  0.986101  0.570750  1
  Fe  Fe41  1  0.994945  0.986068  0.570807  1
  Fe  Fe42  1  0.256988  0.510949  0.565121  1
  Fe  Fe43  1  0.736086  0.785094  0.616693  1
  Fe  Fe44  1  0.009395  0.330609  0.606280  1
  Fe  Fe45  1  0.346734  0.319537  0.608652  1
  Fe  Fe46  1  0.085147  0.795680  0.614065  1
  Fe  Fe47  1  0.398531  0.794099  0.614232  1
  Fe  Fe48  1  0.660038  0.317957  0.608683  1
  Fe  Fe49  1  0.137465  0.590897  0.660492  1
  Fe  Fe50  1  0.412462  0.137212  0.649885  1
  Fe  Fe51  1  0.747155  0.125294  0.651107  1
  Fe  Fe52  1  0.485001  0.599497  0.657670  1
  Fe  Fe53  1  0.800511  0.601058  0.657740  1
  Fe  Fe54  1  0.060361  0.124685  0.652180  1
  Fe  Fe55  1  0.540517  0.393505  0.703398  1
  Fe  Fe56  1  0.812466  0.943930  0.693638  1
  Fe  Fe57  1  0.150337  0.929040  0.694681  1
  Fe  Fe58  1  0.865744  0.389323  0.700226  1
  Fe  Fe59  1  0.211482  0.414678  0.701711  1
  Fe  Fe60  1  0.477987  0.945906  0.695357  1
  C  C61  1  0.678923  0.996090  0.284755  1
  C  C62  1  0.209357  0.398438  0.307012  1
  C  C63  1  0.077002  0.800582  0.328728  1
  C  C64  1  0.613715  0.205701  0.350491  1
  C  C65  1  0.482420  0.609973  0.372451  1
  C  C66  1  0.017565  0.013719  0.393886  1
  C  C67  1  0.886640  0.418178  0.415762  1
  C  C68  1  0.422106  0.823102  0.437508  1
  C  C69  1  0.290678  0.226783  0.459221  1
  C  C70  1  0.826294  0.631168  0.480968  1
  C  C71  1  0.695310  0.035658  0.502720  1
  C  C72  1  0.230794  0.439819  0.524462  1
  C  C73  1  0.099641  0.844371  0.546153  1
  C  C74  1  0.635229  0.248512  0.567992  1
  C  C75  1  0.503895  0.652671  0.589669  1
  C  C76  1  0.039509  0.057422  0.611464  1
  C  C77  1  0.908153  0.462835  0.633081  1
  C  C78  1  0.440757  0.862417  0.654957  1
  C  C79  1  0.307897  0.266141  0.676589  1
  C  C80  1  0.843179  0.670830  0.698442  1
