# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23504074
_cell_length_b   6.24030114
_cell_length_c   62.88219678
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe90
_cell_volume   2434.38995028
_cell_formula_units_Z   90
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  0.075296  0.414973  0.170406  1
  Fe  Fe2  1  0.408629  0.081640  0.170406  1
  Fe  Fe3  1  0.452979  0.459271  0.157255  1
  Fe  Fe4  1  0.741963  0.748307  0.170406  1
  Fe  Fe5  1  0.786312  0.125938  0.157255  1
  Fe  Fe6  1  0.710678  0.383651  0.186314  1
  Fe  Fe7  1  0.119646  0.792605  0.157255  1
  Fe  Fe8  1  1.044011  1.050317  0.186314  1
  Fe  Fe9  1  0.377345  0.716984  0.186314  1
  Fe  Fe10  1  0.979799  0.319442  0.214419  1
  Fe  Fe11  1  0.313132  0.986109  0.214419  1
  Fe  Fe12  1  0.343590  0.349913  0.199564  1
  Fe  Fe13  1  0.646466  0.652776  0.214419  1
  Fe  Fe14  1  0.676924  1.016580  0.199564  1
  Fe  Fe15  1  0.612569  0.285548  0.228547  1
  Fe  Fe16  1  1.010257  0.683246  0.199564  1
  Fe  Fe17  1  0.945902  0.952215  0.228547  1
  Fe  Fe18  1  0.279236  0.618882  0.228547  1
  Fe  Fe19  1  0.880891  0.220531  0.257337  1
  Fe  Fe20  1  0.214225  0.887198  0.257337  1
  Fe  Fe21  1  0.247176  0.253484  0.243053  1
  Fe  Fe22  1  0.547558  0.553864  0.257337  1
  Fe  Fe23  1  0.580509  0.920150  0.243053  1
  Fe  Fe24  1  0.515102  0.188072  0.271755  1
  Fe  Fe25  1  0.913843  0.586817  0.243053  1
  Fe  Fe26  1  0.848436  0.854739  0.271755  1
  Fe  Fe27  1  0.181769  0.521405  0.271755  1
  Fe  Fe28  1  0.783016  0.122648  0.300485  1
  Fe  Fe29  1  0.116349  0.789315  0.300485  1
  Fe  Fe30  1  0.149019  0.155320  0.286086  1
  Fe  Fe31  1  0.449682  0.455982  0.300485  1
  Fe  Fe32  1  0.482353  0.821987  0.286086  1
  Fe  Fe33  1  0.416911  0.089872  0.314849  1
  Fe  Fe34  1  0.815686  0.488653  0.286086  1
  Fe  Fe35  1  0.750244  0.756538  0.314849  1
  Fe  Fe36  1  0.083578  0.423205  0.314849  1
  Fe  Fe37  1  0.685562  1.025181  0.343355  1
  Fe  Fe38  1  1.018896  0.691847  0.343355  1
  Fe  Fe39  1  1.052518  1.058815  0.329108  1
  Fe  Fe40  1  0.352229  0.358514  0.343355  1
  Fe  Fe41  1  0.385852  0.725482  0.329108  1
  Fe  Fe42  1  0.313604  0.986601  0.358843  1
  Fe  Fe43  1  0.719185  0.392148  0.329108  1
  Fe  Fe44  1  0.646937  0.653268  0.358843  1
  Fe  Fe45  1  0.980271  0.319935  0.358843  1
  Fe  Fe46  1  0.311310  0.650786  0.411151  1
  Fe  Fe47  1  0.644643  0.317452  0.411151  1
  Fe  Fe48  1  0.678266  0.684420  0.396904  1
  Fe  Fe49  1  0.977977  0.984119  0.411151  1
  Fe  Fe50  1  1.011599  0.351087  0.396904  1
  Fe  Fe51  1  1.050224  0.722999  0.381415  1
  Fe  Fe52  1  0.344933  1.017753  0.396904  1
  Fe  Fe53  1  0.383558  0.389666  0.381415  1
  Fe  Fe54  1  0.716891  1.056333  0.381415  1
  Fe  Fe55  1  0.214809  0.554281  0.454173  1
  Fe  Fe56  1  0.548142  0.220947  0.454173  1
  Fe  Fe57  1  0.580813  0.586953  0.439773  1
  Fe  Fe58  1  0.881476  0.887614  0.454173  1
  Fe  Fe59  1  0.914146  0.253619  0.439773  1
  Fe  Fe60  1  0.946917  0.619729  0.425410  1
  Fe  Fe61  1  0.247479  0.920286  0.439773  1
  Fe  Fe62  1  0.280251  0.286396  0.425410  1
  Fe  Fe63  1  0.613584  0.953062  0.425410  1
  Fe  Fe64  1  0.116652  0.456117  0.497206  1
  Fe  Fe65  1  0.449986  0.122784  0.497206  1
  Fe  Fe66  1  0.482937  0.489070  0.482921  1
  Fe  Fe67  1  0.783319  0.789450  0.497206  1
  Fe  Fe68  1  0.816270  0.155736  0.482921  1
  Fe  Fe69  1  0.848726  0.521529  0.468504  1
  Fe  Fe70  1  0.149604  0.822403  0.482921  1
  Fe  Fe71  1  0.182059  0.188195  0.468504  1
  Fe  Fe72  1  0.515393  0.854862  0.468504  1
  Fe  Fe73  1  1.020238  0.359688  0.540695  1
  Fe  Fe74  1  0.353571  1.026354  0.540695  1
  Fe  Fe75  1  0.384029  0.390158  0.525840  1
  Fe  Fe76  1  0.686905  0.693021  0.540695  1
  Fe  Fe77  1  0.717363  1.056825  0.525840  1
  Fe  Fe78  1  0.751259  0.424053  0.511712  1
  Fe  Fe79  1  1.050696  0.723492  0.525840  1
  Fe  Fe80  1  0.084593  0.090719  0.511712  1
  Fe  Fe81  1  0.417926  0.757386  0.511712  1
  Fe  Fe82  1  0.910849  0.250329  0.583004  1
  Fe  Fe83  1  0.244183  0.916996  0.583004  1
  Fe  Fe84  1  0.288532  0.294627  0.569853  1
  Fe  Fe85  1  0.577516  0.583663  0.583004  1
  Fe  Fe86  1  0.621866  0.961294  0.569853  1
  Fe  Fe87  1  0.653150  0.325950  0.553945  1
  Fe  Fe88  1  0.955199  0.627961  0.569853  1
  Fe  Fe89  1  0.986484  0.992617  0.553945  1
  Fe  Fe90  1  0.319817  0.659283  0.553945  1
