# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56699180
_cell_length_b   7.76938643
_cell_length_c   54.43196304
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe108
_cell_volume   3044.85311003
_cell_formula_units_Z   108
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  0.314504  0.829142  0.232803  1
  Fe  Fe2  1  0.647837  0.495809  0.232803  1
  Fe  Fe3  1  0.601189  0.777501  0.255686  1
  Fe  Fe4  1  0.092051  0.665856  0.242981  1
  Fe  Fe5  1  0.425384  0.332523  0.242981  1
  Fe  Fe6  1  0.758717  0.999189  0.242981  1
  Fe  Fe7  1  0.981170  0.162476  0.232803  1
  Fe  Fe8  1  0.934522  0.444168  0.255686  1
  Fe  Fe9  1  0.267855  0.110834  0.255686  1
  Fe  Fe10  1  0.384737  0.605348  0.266049  1
  Fe  Fe11  1  0.718070  0.272015  0.266049  1
  Fe  Fe12  1  0.670702  0.546464  0.287306  1
  Fe  Fe13  1  0.879551  0.728143  0.277615  1
  Fe  Fe14  1  0.212884  0.394810  0.277615  1
  Fe  Fe15  1  0.546218  0.061476  0.277615  1
  Fe  Fe16  1  0.051404  0.938681  0.266049  1
  Fe  Fe17  1  1.004036  0.213131  0.287306  1
  Fe  Fe18  1  0.337369  0.879797  0.287306  1
  Fe  Fe19  1  0.161478  0.677202  0.298532  1
  Fe  Fe20  1  0.494811  0.343868  0.298532  1
  Fe  Fe21  1  0.444396  0.623228  0.319816  1
  Fe  Fe22  1  0.955456  0.489895  0.308660  1
  Fe  Fe23  1  0.288789  0.156562  0.308660  1
  Fe  Fe24  1  0.622122  0.823229  0.308660  1
  Fe  Fe25  1  0.828145  1.010535  0.298532  1
  Fe  Fe26  1  0.777730  0.289894  0.319816  1
  Fe  Fe27  1  0.111063  0.956561  0.319816  1
  Fe  Fe28  1  0.240036  0.435625  0.329636  1
  Fe  Fe29  1  0.573369  0.102291  0.329636  1
  Fe  Fe30  1  0.523873  0.381056  0.350812  1
  Fe  Fe31  1  0.728219  0.569076  0.340985  1
  Fe  Fe32  1  0.061553  0.235743  0.340985  1
  Fe  Fe33  1  0.394886  0.902410  0.340985  1
  Fe  Fe34  1  0.906703  0.768958  0.329636  1
  Fe  Fe35  1  0.857206  0.047722  0.350812  1
  Fe  Fe36  1  0.190539  0.714389  0.350812  1
  Fe  Fe37  1  1.012391  0.514824  0.362074  1
  Fe  Fe38  1  0.345725  0.181491  0.362074  1
  Fe  Fe39  1  0.296337  0.460436  0.383222  1
  Fe  Fe40  1  0.807841  0.326704  0.371930  1
  Fe  Fe41  1  0.141174  0.993370  0.371930  1
  Fe  Fe42  1  0.474508  0.660037  0.371930  1
  Fe  Fe43  1  0.679058  0.848158  0.362074  1
  Fe  Fe44  1  0.629670  0.127103  0.383222  1
  Fe  Fe45  1  0.963003  0.793770  0.383222  1
  Fe  Fe46  1  0.091859  0.272394  0.393037  1
  Fe  Fe47  1  0.425193  0.939060  0.393037  1
  Fe  Fe48  1  0.375825  0.218021  0.414169  1
  Fe  Fe49  1  0.580360  0.406121  0.404343  1
  Fe  Fe50  1  0.913694  0.072788  0.404343  1
  Fe  Fe51  1  0.247027  0.739454  0.404343  1
  Fe  Fe52  1  0.758526  0.605727  0.393037  1
  Fe  Fe53  1  0.709158  0.884688  0.414169  1
  Fe  Fe54  1  0.042491  0.551355  0.414169  1
  Fe  Fe55  1  0.864373  0.351784  0.425462  1
  Fe  Fe56  1  0.197707  1.018451  0.425462  1
  Fe  Fe57  1  0.148339  0.297412  0.446593  1
  Fe  Fe58  1  0.659838  0.163684  0.435287  1
  Fe  Fe59  1  0.993171  0.830351  0.435287  1
  Fe  Fe60  1  0.326504  0.497018  0.435287  1
  Fe  Fe61  1  0.531040  0.685117  0.425462  1
  Fe  Fe62  1  0.481672  0.964078  0.446593  1
  Fe  Fe63  1  0.815005  0.630745  0.446593  1
  Fe  Fe64  1  0.943861  0.109369  0.456408  1
  Fe  Fe65  1  0.277195  0.776036  0.456408  1
  Fe  Fe66  1  0.227807  0.054981  0.477556  1
  Fe  Fe67  1  0.432357  0.243102  0.467701  1
  Fe  Fe68  1  0.765691  0.909769  0.467701  1
  Fe  Fe69  1  0.099024  0.576435  0.467701  1
  Fe  Fe70  1  0.610528  0.442702  0.456408  1
  Fe  Fe71  1  0.561140  0.721648  0.477556  1
  Fe  Fe72  1  0.894473  0.388314  0.477556  1
  Fe  Fe73  1  0.716325  0.188750  0.488819  1
  Fe  Fe74  1  0.049659  0.855416  0.488819  1
  Fe  Fe75  1  1.000162  0.134181  0.509995  1
  Fe  Fe76  1  0.511979  1.000729  0.498645  1
  Fe  Fe77  1  0.845312  0.667396  0.498645  1
  Fe  Fe78  1  0.178645  0.334062  0.498645  1
  Fe  Fe79  1  0.382992  0.522083  0.488819  1
  Fe  Fe80  1  0.333495  0.800847  0.509995  1
  Fe  Fe81  1  0.666829  0.467514  0.509995  1
  Fe  Fe82  1  0.795802  0.946578  0.519815  1
  Fe  Fe83  1  0.129135  0.613244  0.519815  1
  Fe  Fe84  1  0.078720  0.892604  0.541099  1
  Fe  Fe85  1  0.284742  0.079910  0.530970  1
  Fe  Fe86  1  0.618076  0.746577  0.530970  1
  Fe  Fe87  1  0.951409  0.413243  0.530970  1
  Fe  Fe88  1  0.462468  0.279911  0.519815  1
  Fe  Fe89  1  0.412053  0.559270  0.541099  1
  Fe  Fe90  1  0.745387  0.225937  0.541099  1
  Fe  Fe91  1  0.569496  1.023341  0.552324  1
  Fe  Fe92  1  0.902829  0.690008  0.552324  1
  Fe  Fe93  1  0.855461  0.964457  0.573581  1
  Fe  Fe94  1  0.360647  0.841662  0.562016  1
  Fe  Fe95  1  0.693980  0.508329  0.562016  1
  Fe  Fe96  1  1.027314  0.174996  0.562016  1
  Fe  Fe97  1  0.236162  0.356675  0.552324  1
  Fe  Fe98  1  0.188794  0.631124  0.573581  1
  Fe  Fe99  1  0.522128  0.297791  0.573581  1
  Fe  Fe100  1  0.639009  0.792304  0.583944  1
  Fe  Fe101  1  0.972343  0.458971  0.583944  1
  Fe  Fe102  1  0.925695  0.740663  0.606828  1
  Fe  Fe103  1  0.148147  0.903949  0.596650  1
  Fe  Fe104  1  0.481481  0.570616  0.596650  1
  Fe  Fe105  1  0.814814  0.237283  0.596650  1
  Fe  Fe106  1  0.305676  0.125638  0.583944  1
  Fe  Fe107  1  0.259028  0.407330  0.606828  1
  Fe  Fe108  1  0.592361  0.073997  0.606828  1
