# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15065089
_cell_length_b   8.18498397
_cell_length_c   47.56206820
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe112
_cell_volume   3108.89799589
_cell_formula_units_Z   112
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  0.669609  0.667137  0.365988  1
  Fe  Fe2  1  0.291470  0.288594  0.309067  1
  Fe  Fe3  1  0.224952  0.721113  0.335644  1
  Fe  Fe4  1  0.723381  0.222495  0.335667  1
  Fe  Fe5  1  0.474623  0.472378  0.335905  1
  Fe  Fe6  1  0.974524  0.972268  0.335772  1
  Fe  Fe7  1  0.044369  0.536152  0.309106  1
  Fe  Fe8  1  0.539118  0.041563  0.309119  1
  Fe  Fe9  1  0.756841  0.509146  0.322418  1
  Fe  Fe10  1  0.255945  0.002985  0.321937  1
  Fe  Fe11  1  0.199086  0.445933  0.352326  1
  Fe  Fe12  1  0.699919  0.941172  0.351197  1
  Fe  Fe13  1  0.512085  0.754506  0.322415  1
  Fe  Fe14  1  0.005285  0.253582  0.321937  1
  Fe  Fe15  1  0.943561  0.697523  0.351141  1
  Fe  Fe16  1  0.448344  0.196663  0.352334  1
  Fe  Fe17  1  0.567426  0.565156  0.421171  1
  Fe  Fe18  1  0.172061  0.169751  0.364524  1
  Fe  Fe19  1  0.118661  0.620394  0.393189  1
  Fe  Fe20  1  0.622694  0.116364  0.393211  1
  Fe  Fe21  1  0.371751  0.369462  0.393665  1
  Fe  Fe22  1  0.870855  0.868441  0.393341  1
  Fe  Fe23  1  0.922689  0.419595  0.364663  1
  Fe  Fe24  1  0.421935  0.920341  0.364661  1
  Fe  Fe25  1  0.647103  0.391630  0.378523  1
  Fe  Fe26  1  0.145882  0.894174  0.378296  1
  Fe  Fe27  1  0.094485  0.342072  0.407200  1
  Fe  Fe28  1  0.593424  0.842120  0.407377  1
  Fe  Fe29  1  0.393961  0.644810  0.378517  1
  Fe  Fe30  1  0.896491  0.143550  0.378306  1
  Fe  Fe31  1  0.844450  0.591090  0.407379  1
  Fe  Fe32  1  0.344347  0.092213  0.407199  1
  Fe  Fe33  1  0.463938  0.461768  0.477667  1
  Fe  Fe34  1  0.068161  0.065878  0.421000  1
  Fe  Fe35  1  0.016045  0.513990  0.449590  1
  Fe  Fe36  1  0.516233  0.013810  0.449590  1
  Fe  Fe37  1  0.266509  0.264293  0.449559  1
  Fe  Fe38  1  0.765955  0.763694  0.449574  1
  Fe  Fe39  1  0.818806  0.314905  0.421091  1
  Fe  Fe40  1  0.317185  0.816548  0.421087  1
  Fe  Fe41  1  0.543406  0.289049  0.435469  1
  Fe  Fe42  1  0.042003  0.790517  0.435507  1
  Fe  Fe43  1  0.990455  0.237686  0.463550  1
  Fe  Fe44  1  0.489670  0.737821  0.463548  1
  Fe  Fe45  1  0.291279  0.541179  0.435463  1
  Fe  Fe46  1  0.792802  0.039711  0.435508  1
  Fe  Fe47  1  0.740027  0.487449  0.463550  1
  Fe  Fe48  1  0.239908  0.988244  0.463549  1
  Fe  Fe49  1  0.359815  0.357726  0.534164  1
  Fe  Fe50  1  0.964208  0.961996  0.477777  1
  Fe  Fe51  1  0.912023  0.409814  0.505935  1
  Fe  Fe52  1  0.411977  0.909875  0.505934  1
  Fe  Fe53  1  0.162131  0.159978  0.505951  1
  Fe  Fe54  1  0.661952  0.659798  0.505913  1
  Fe  Fe55  1  0.714552  0.211619  0.477769  1
  Fe  Fe56  1  0.213824  0.712356  0.477768  1
  Fe  Fe57  1  0.438324  0.185786  0.491883  1
  Fe  Fe58  1  0.937979  0.685998  0.491912  1
  Fe  Fe59  1  0.886073  0.133829  0.520064  1
  Fe  Fe60  1  0.385900  0.633715  0.519990  1
  Fe  Fe61  1  0.187948  0.436155  0.491883  1
  Fe  Fe62  1  0.688186  0.935795  0.491911  1
  Fe  Fe63  1  0.635834  0.383774  0.519990  1
  Fe  Fe64  1  0.135974  0.883931  0.520063  1
  Fe  Fe65  1  0.255649  0.253617  0.590821  1
  Fe  Fe66  1  0.860171  0.858040  0.534287  1
  Fe  Fe67  1  0.807483  0.305777  0.562276  1
  Fe  Fe68  1  0.307850  0.805418  0.562275  1
  Fe  Fe69  1  0.057730  0.055635  0.562317  1
  Fe  Fe70  1  0.557750  0.555706  0.562186  1
  Fe  Fe71  1  0.610074  0.108015  0.534270  1
  Fe  Fe72  1  0.110129  0.607948  0.534270  1
  Fe  Fe73  1  0.333948  0.081852  0.548324  1
  Fe  Fe74  1  0.834188  0.581940  0.548281  1
  Fe  Fe75  1  0.782004  0.030439  0.576706  1
  Fe  Fe76  1  0.282607  0.528855  0.576591  1
  Fe  Fe77  1  0.083937  0.331846  0.548327  1
  Fe  Fe78  1  0.584039  0.832100  0.548280  1
  Fe  Fe79  1  0.530881  0.280583  0.576584  1
  Fe  Fe80  1  0.032519  0.779910  0.576707  1
  Fe  Fe81  1  0.150040  0.148030  0.647096  1
  Fe  Fe82  1  0.756650  0.754611  0.590622  1
  Fe  Fe83  1  0.700862  0.203939  0.618934  1
  Fe  Fe84  1  0.205911  0.698892  0.618955  1
  Fe  Fe85  1  0.954214  0.952106  0.619192  1
  Fe  Fe86  1  0.453905  0.451930  0.619370  1
  Fe  Fe87  1  0.506019  0.004600  0.590717  1
  Fe  Fe88  1  0.006618  0.503971  0.590721  1
  Fe  Fe89  1  0.229067  0.977178  0.604485  1
  Fe  Fe90  1  0.728885  0.477768  0.604221  1
  Fe  Fe91  1  0.679371  0.927300  0.633303  1
  Fe  Fe92  1  0.178872  0.424478  0.633500  1
  Fe  Fe93  1  0.979203  0.227024  0.604488  1
  Fe  Fe94  1  0.479731  0.726927  0.604221  1
  Fe  Fe95  1  0.426477  0.176906  0.633495  1
  Fe  Fe96  1  0.929274  0.677364  0.633311  1
  Fe  Fe97  1  0.030954  0.029489  0.702564  1
  Fe  Fe98  1  0.653149  0.651312  0.645538  1
  Fe  Fe99  1  0.596921  0.094318  0.675937  1
  Fe  Fe100  1  0.096281  0.594797  0.675953  1
  Fe  Fe101  1  0.848601  0.846652  0.676122  1
  Fe  Fe102  1  0.345309  0.343354  0.676190  1
  Fe  Fe103  1  0.404212  0.900145  0.645685  1
  Fe  Fe104  1  0.902008  0.402321  0.645684  1
  Fe  Fe105  1  0.131041  0.869326  0.660778  1
  Fe  Fe106  1  0.626432  0.376475  0.662005  1
  Fe  Fe107  1  0.562394  0.808218  0.688850  1
  Fe  Fe108  1  0.058008  0.314430  0.689353  1
  Fe  Fe109  1  0.871299  0.129055  0.660728  1
  Fe  Fe110  1  0.378480  0.624438  0.662012  1
  Fe  Fe111  1  0.316381  0.056608  0.689352  1
  Fe  Fe112  1  0.809657  0.560884  0.688845  1
