# generated using pymatgen
data_Fe4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81329194
_cell_length_b   13.75496762
_cell_length_c   47.61606857
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4C
_chemical_formula_sum   'Fe84 C21'
_cell_volume   2497.54408673
_cell_formula_units_Z   21
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  0.739585  0.597690  0.284986  1
  Fe  Fe2  1  0.763025  0.213345  0.307033  1
  Fe  Fe3  1  0.772676  0.828995  0.330223  1
  Fe  Fe4  1  0.228994  0.527296  0.316308  1
  Fe  Fe5  1  0.223182  0.297121  0.273564  1
  Fe  Fe6  1  0.227492  0.912397  0.294249  1
  Fe  Fe7  1  0.231758  0.318824  0.327869  1
  Fe  Fe8  1  0.223287  0.091960  0.285064  1
  Fe  Fe9  1  0.229248  0.704926  0.306202  1
  Fe  Fe10  1  0.771887  0.402198  0.292388  1
  Fe  Fe11  1  0.769174  0.019032  0.314075  1
  Fe  Fe12  1  0.780558  0.777270  0.271316  1
  Fe  Fe13  1  0.773408  0.444329  0.352515  1
  Fe  Fe14  1  0.773075  0.059341  0.374554  1
  Fe  Fe15  1  0.771982  0.674779  0.396797  1
  Fe  Fe16  1  0.230390  0.373498  0.383010  1
  Fe  Fe17  1  0.232222  0.142929  0.337892  1
  Fe  Fe18  1  0.230934  0.758345  0.360729  1
  Fe  Fe19  1  0.230610  0.165161  0.394932  1
  Fe  Fe20  1  0.230924  0.934997  0.350570  1
  Fe  Fe21  1  0.230630  0.550138  0.372856  1
  Fe  Fe22  1  0.772839  0.248494  0.358646  1
  Fe  Fe23  1  0.772103  0.864136  0.381084  1
  Fe  Fe24  1  0.771508  0.633542  0.336496  1
  Fe  Fe25  1  0.771386  0.290079  0.418854  1
  Fe  Fe26  1  0.772219  0.905610  0.441304  1
  Fe  Fe27  1  0.772179  0.520929  0.463535  1
  Fe  Fe28  1  0.231036  0.219824  0.449503  1
  Fe  Fe29  1  0.231074  0.988986  0.405122  1
  Fe  Fe30  1  0.230959  0.604264  0.427362  1
  Fe  Fe31  1  0.230744  0.011435  0.461670  1
  Fe  Fe32  1  0.230967  0.780578  0.417196  1
  Fe  Fe33  1  0.231146  0.395714  0.439348  1
  Fe  Fe34  1  0.771898  0.094848  0.425497  1
  Fe  Fe35  1  0.771974  0.710051  0.447774  1
  Fe  Fe36  1  0.771642  0.479242  0.403318  1
  Fe  Fe37  1  0.771925  0.136354  0.485716  1
  Fe  Fe38  1  0.771807  0.751675  0.507983  1
  Fe  Fe39  1  0.771887  0.367131  0.530207  1
  Fe  Fe40  1  0.230725  0.065894  0.516288  1
  Fe  Fe41  1  0.230678  0.835086  0.471860  1
  Fe  Fe42  1  0.230518  0.450490  0.494104  1
  Fe  Fe43  1  0.230678  0.857495  0.528356  1
  Fe  Fe44  1  0.230725  0.626687  0.483928  1
  Fe  Fe45  1  0.230518  0.242091  0.506112  1
  Fe  Fe46  1  0.771807  0.940906  0.492233  1
  Fe  Fe47  1  0.771925  0.556227  0.514500  1
  Fe  Fe48  1  0.771887  0.325450  0.470009  1
  Fe  Fe49  1  0.771974  0.982529  0.552443  1
  Fe  Fe50  1  0.771898  0.597733  0.574719  1
  Fe  Fe51  1  0.771642  0.213339  0.596898  1
  Fe  Fe52  1  0.230967  0.912003  0.583020  1
  Fe  Fe53  1  0.230744  0.681146  0.538546  1
  Fe  Fe54  1  0.231146  0.296867  0.560868  1
  Fe  Fe55  1  0.231074  0.703595  0.595094  1
  Fe  Fe56  1  0.231036  0.472757  0.550713  1
  Fe  Fe57  1  0.230959  0.088316  0.572854  1
  Fe  Fe58  1  0.772219  0.786971  0.558912  1
  Fe  Fe59  1  0.771386  0.402501  0.581362  1
  Fe  Fe60  1  0.772179  0.171652  0.536682  1
  Fe  Fe61  1  0.772103  0.828445  0.619132  1
  Fe  Fe62  1  0.772839  0.444087  0.641570  1
  Fe  Fe63  1  0.771508  0.059039  0.663721  1
  Fe  Fe64  1  0.230924  0.757584  0.649646  1
  Fe  Fe65  1  0.230610  0.527420  0.605284  1
  Fe  Fe66  1  0.230630  0.142443  0.627360  1
  Fe  Fe67  1  0.232222  0.549652  0.662324  1
  Fe  Fe68  1  0.230390  0.319083  0.617206  1
  Fe  Fe69  1  0.230934  0.934236  0.639487  1
  Fe  Fe70  1  0.773075  0.633240  0.625662  1
  Fe  Fe71  1  0.773408  0.248251  0.647701  1
  Fe  Fe72  1  0.771982  0.017802  0.603419  1
  Fe  Fe73  1  0.769174  0.673549  0.686141  1
  Fe  Fe74  1  0.771887  0.290383  0.707828  1
  Fe  Fe75  1  0.780558  0.915311  0.728900  1
  Fe  Fe76  1  0.223287  0.600621  0.715152  1
  Fe  Fe77  1  0.231758  0.373757  0.672347  1
  Fe  Fe78  1  0.229248  0.987655  0.694014  1
  Fe  Fe79  1  0.223182  0.395460  0.726652  1
  Fe  Fe80  1  0.228994  0.165285  0.683908  1
  Fe  Fe81  1  0.227492  0.780184  0.705967  1
  Fe  Fe82  1  0.763025  0.479236  0.693183  1
  Fe  Fe83  1  0.739585  0.094891  0.715230  1
  Fe  Fe84  1  0.772676  0.863586  0.669993  1
  C  C85  1  0.501694  0.423580  0.322516  1
  C  C86  1  0.497561  0.192857  0.276799  1
  C  C87  1  0.501603  0.808827  0.300148  1
  C  C88  1  0.501334  0.269176  0.388715  1
  C  C89  1  0.502195  0.038959  0.344462  1
  C  C90  1  0.501643  0.654120  0.366670  1
  C  C91  1  0.501346  0.115612  0.455607  1
  C  C92  1  0.501592  0.884804  0.411202  1
  C  C93  1  0.501439  0.500070  0.433443  1
  C  C94  1  0.501287  0.961704  0.522343  1
  C  C95  1  0.501287  0.730876  0.477873  1
  C  C96  1  0.501155  0.346290  0.500108  1
  C  C97  1  0.501592  0.807777  0.589014  1
  C  C98  1  0.501346  0.576969  0.544609  1
  C  C99  1  0.501439  0.192510  0.566773  1
  C  C100  1  0.502195  0.653622  0.655754  1
  C  C101  1  0.501334  0.423405  0.611501  1
  C  C102  1  0.501643  0.038461  0.633546  1
  C  C103  1  0.497561  0.499724  0.723417  1
  C  C104  1  0.501694  0.269000  0.677700  1
  C  C105  1  0.501603  0.883754  0.700068  1
