# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32147706
_cell_length_b   12.57570823
_cell_length_c   45.37938920
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.97422179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2428.89744226
_cell_formula_units_Z   96
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  0.334827  0.983350  0.278272  1
  Fe  Fe2  1  0.481786  0.308934  0.286519  1
  Fe  Fe3  1  0.643190  0.637679  0.295325  1
  Fe  Fe4  1  0.776585  0.144683  0.281819  1
  Fe  Fe5  1  0.934810  0.473514  0.290871  1
  Fe  Fe6  1  0.101423  0.801229  0.298874  1
  Fe  Fe7  1  0.819753  0.966402  0.304615  1
  Fe  Fe8  1  0.978238  0.298902  0.314598  1
  Fe  Fe9  1  0.140625  0.628132  0.323473  1
  Fe  Fe10  1  0.262139  0.134538  0.310087  1
  Fe  Fe11  1  0.424897  0.463305  0.318911  1
  Fe  Fe12  1  0.586666  0.794533  0.327078  1
  Fe  Fe13  1  0.313707  0.959582  0.333086  1
  Fe  Fe14  1  0.481550  0.288796  0.341979  1
  Fe  Fe15  1  0.642836  0.619280  0.350641  1
  Fe  Fe16  1  0.748392  0.122647  0.336845  1
  Fe  Fe17  1  0.910418  0.453748  0.346295  1
  Fe  Fe18  1  0.073144  0.783930  0.354818  1
  Fe  Fe19  1  0.811232  0.948609  0.360513  1
  Fe  Fe20  1  0.978107  0.278278  0.369846  1
  Fe  Fe21  1  0.140609  0.608762  0.378827  1
  Fe  Fe22  1  0.236970  0.113889  0.365283  1
  Fe  Fe23  1  0.400360  0.443794  0.374242  1
  Fe  Fe24  1  0.564045  0.773661  0.382986  1
  Fe  Fe25  1  0.306442  0.938176  0.388387  1
  Fe  Fe26  1  0.472996  0.268632  0.397669  1
  Fe  Fe27  1  0.636216  0.598569  0.406498  1
  Fe  Fe28  1  0.728689  0.103385  0.392786  1
  Fe  Fe29  1  0.893318  0.433446  0.401969  1
  Fe  Fe30  1  0.057178  0.763491  0.410894  1
  Fe  Fe31  1  0.801063  0.928252  0.416075  1
  Fe  Fe32  1  0.967056  0.258147  0.425355  1
  Fe  Fe33  1  0.130890  0.588324  0.434359  1
  Fe  Fe34  1  0.222199  0.093204  0.420688  1
  Fe  Fe35  1  0.386953  0.423383  0.429772  1
  Fe  Fe36  1  0.551315  0.753227  0.438781  1
  Fe  Fe37  1  0.295475  0.917931  0.443868  1
  Fe  Fe38  1  0.461142  0.247995  0.453128  1
  Fe  Fe39  1  0.625476  0.578096  0.462122  1
  Fe  Fe40  1  0.716095  0.082977  0.448404  1
  Fe  Fe41  1  0.880988  0.413051  0.457514  1
  Fe  Fe42  1  0.045684  0.742996  0.466641  1
  Fe  Fe43  1  0.789983  0.907767  0.471630  1
  Fe  Fe44  1  0.955290  0.237721  0.480863  1
  Fe  Fe45  1  0.119902  0.567811  0.489926  1
  Fe  Fe46  1  0.210355  0.072711  0.476211  1
  Fe  Fe47  1  0.375180  0.402830  0.485282  1
  Fe  Fe48  1  0.540165  0.732766  0.494455  1
  Fe  Fe49  1  0.284489  0.897523  0.499447  1
  Fe  Fe50  1  0.449475  0.227458  0.508620  1
  Fe  Fe51  1  0.614300  0.557577  0.517690  1
  Fe  Fe52  1  0.704753  0.062478  0.503976  1
  Fe  Fe53  1  0.869364  0.392568  0.513039  1
  Fe  Fe54  1  0.034672  0.722522  0.522272  1
  Fe  Fe55  1  0.778970  0.887292  0.527261  1
  Fe  Fe56  1  0.943666  0.217238  0.536388  1
  Fe  Fe57  1  0.108559  0.547311  0.545498  1
  Fe  Fe58  1  0.199179  0.052193  0.531780  1
  Fe  Fe59  1  0.363512  0.382294  0.540774  1
  Fe  Fe60  1  0.529179  0.712358  0.550033  1
  Fe  Fe61  1  0.273339  0.877062  0.555120  1
  Fe  Fe62  1  0.437701  0.206906  0.564130  1
  Fe  Fe63  1  0.602456  0.537085  0.573214  1
  Fe  Fe64  1  0.693764  0.041965  0.559543  1
  Fe  Fe65  1  0.857599  0.372142  0.568547  1
  Fe  Fe66  1  0.023592  0.702036  0.577827  1
  Fe  Fe67  1  0.767476  0.866798  0.583008  1
  Fe  Fe68  1  0.931336  0.196843  0.591933  1
  Fe  Fe69  1  0.095966  0.526904  0.601115  1
  Fe  Fe70  1  0.188438  0.031720  0.587404  1
  Fe  Fe71  1  0.351659  0.361657  0.596233  1
  Fe  Fe72  1  0.518213  0.692113  0.605515  1
  Fe  Fe73  1  0.260610  0.856627  0.610916  1
  Fe  Fe74  1  0.424294  0.186495  0.619660  1
  Fe  Fe75  1  0.587685  0.516400  0.628619  1
  Fe  Fe76  1  0.684045  0.021527  0.615075  1
  Fe  Fe77  1  0.846548  0.352011  0.624056  1
  Fe  Fe78  1  0.013422  0.681679  0.633389  1
  Fe  Fe79  1  0.751510  0.846359  0.639084  1
  Fe  Fe80  1  0.914236  0.176541  0.647607  1
  Fe  Fe81  1  0.076263  0.507641  0.657057  1
  Fe  Fe82  1  0.181818  0.011008  0.643261  1
  Fe  Fe83  1  0.343105  0.341492  0.651923  1
  Fe  Fe84  1  0.510947  0.670707  0.660815  1
  Fe  Fe85  1  0.237988  0.835756  0.666824  1
  Fe  Fe86  1  0.399757  0.166983  0.674991  1
  Fe  Fe87  1  0.562516  0.495751  0.683814  1
  Fe  Fe88  1  0.684030  0.002157  0.670429  1
  Fe  Fe89  1  0.846416  0.331386  0.679304  1
  Fe  Fe90  1  1.004902  0.663886  0.689287  1
  Fe  Fe91  1  0.723232  0.829060  0.695028  1
  Fe  Fe92  1  0.889845  0.156774  0.703031  1
  Fe  Fe93  1  0.048070  0.485606  0.712083  1
  Fe  Fe94  1  0.181465  0.992610  0.698577  1
  Fe  Fe95  1  0.342868  0.321355  0.707383  1
  Fe  Fe96  1  0.489828  0.646938  0.715630  1
