# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23979577
_cell_length_b   6.24726285
_cell_length_c   62.91596183
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe90
_cell_volume   2440.2739943
_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  0.074204  0.413678  0.170507  1
  Fe  Fe2  1  0.407537  0.080345  0.170507  1
  Fe  Fe3  1  0.451772  0.457841  0.157381  1
  Fe  Fe4  1  0.740870  0.747012  0.170507  1
  Fe  Fe5  1  0.785105  0.124507  0.157381  1
  Fe  Fe6  1  0.709648  0.382401  0.186387  1
  Fe  Fe7  1  0.118439  0.791174  0.157381  1
  Fe  Fe8  1  1.042981  1.049067  0.186387  1
  Fe  Fe9  1  0.376315  0.715734  0.186387  1
  Fe  Fe10  1  0.978880  0.318305  0.214449  1
  Fe  Fe11  1  0.312213  0.984971  0.214449  1
  Fe  Fe12  1  0.342626  0.348736  0.199618  1
  Fe  Fe13  1  0.645547  0.651638  0.214449  1
  Fe  Fe14  1  0.675959  1.015403  0.199618  1
  Fe  Fe15  1  0.611712  0.284473  0.228555  1
  Fe  Fe16  1  1.009292  0.682069  0.199618  1
  Fe  Fe17  1  0.945045  0.951140  0.228555  1
  Fe  Fe18  1  0.278378  0.617807  0.228555  1
  Fe  Fe19  1  0.880140  0.219559  0.257301  1
  Fe  Fe20  1  0.213474  0.886226  0.257301  1
  Fe  Fe21  1  0.246371  0.252458  0.243039  1
  Fe  Fe22  1  0.546807  0.552893  0.257301  1
  Fe  Fe23  1  0.579704  0.919125  0.243039  1
  Fe  Fe24  1  0.514408  0.187155  0.271697  1
  Fe  Fe25  1  0.913037  0.585792  0.243039  1
  Fe  Fe26  1  0.847741  0.853822  0.271697  1
  Fe  Fe27  1  0.181074  0.520489  0.271697  1
  Fe  Fe28  1  0.782434  0.121842  0.300384  1
  Fe  Fe29  1  0.115767  0.788509  0.300384  1
  Fe  Fe30  1  0.148375  0.154453  0.286005  1
  Fe  Fe31  1  0.449101  0.455175  0.300384  1
  Fe  Fe32  1  0.481709  0.821120  0.286005  1
  Fe  Fe33  1  0.416373  0.089107  0.314723  1
  Fe  Fe34  1  0.815042  0.487786  0.286005  1
  Fe  Fe35  1  0.749706  0.755774  0.314723  1
  Fe  Fe36  1  0.083039  0.422440  0.314723  1
  Fe  Fe37  1  0.685157  1.024544  0.343179  1
  Fe  Fe38  1  1.018490  0.691211  0.343179  1
  Fe  Fe39  1  1.052047  1.058117  0.328964  1
  Fe  Fe40  1  0.351823  0.357878  0.343179  1
  Fe  Fe41  1  0.385380  0.724784  0.328964  1
  Fe  Fe42  1  0.313263  0.986047  0.358653  1
  Fe  Fe43  1  0.718713  0.391451  0.328964  1
  Fe  Fe44  1  0.646597  0.652713  0.358653  1
  Fe  Fe45  1  0.979930  0.319380  0.358653  1
  Fe  Fe46  1  0.311039  0.650220  0.410897  1
  Fe  Fe47  1  0.644372  0.316886  0.410897  1
  Fe  Fe48  1  0.677929  0.683793  0.396682  1
  Fe  Fe49  1  0.977705  0.983553  0.410897  1
  Fe  Fe50  1  1.011262  0.350459  0.396682  1
  Fe  Fe51  1  1.049822  0.722290  0.381208  1
  Fe  Fe52  1  0.344595  1.017126  0.396682  1
  Fe  Fe53  1  0.383155  0.388957  0.381208  1
  Fe  Fe54  1  0.716489  1.055624  0.381208  1
  Fe  Fe55  1  0.214710  0.553884  0.453856  1
  Fe  Fe56  1  0.548043  0.220551  0.453856  1
  Fe  Fe57  1  0.580651  0.586495  0.439477  1
  Fe  Fe58  1  0.881376  0.887218  0.453856  1
  Fe  Fe59  1  0.913985  0.253162  0.439477  1
  Fe  Fe60  1  0.946713  0.619230  0.425139  1
  Fe  Fe61  1  0.247318  0.919829  0.439477  1
  Fe  Fe62  1  0.280046  0.285897  0.425139  1
  Fe  Fe63  1  0.613379  0.952563  0.425139  1
  Fe  Fe64  1  0.116715  0.455879  0.496822  1
  Fe  Fe65  1  0.450048  0.122545  0.496822  1
  Fe  Fe66  1  0.482945  0.488778  0.482560  1
  Fe  Fe67  1  0.783381  0.789212  0.496822  1
  Fe  Fe68  1  0.816278  0.155444  0.482560  1
  Fe  Fe69  1  0.848678  0.521182  0.468164  1
  Fe  Fe70  1  0.149611  0.822111  0.482560  1
  Fe  Fe71  1  0.182011  0.187848  0.468164  1
  Fe  Fe72  1  0.515344  0.854515  0.468164  1
  Fe  Fe73  1  1.020459  0.359601  0.540243  1
  Fe  Fe74  1  0.353793  1.026268  0.540243  1
  Fe  Fe75  1  0.384205  0.390032  0.525413  1
  Fe  Fe76  1  0.687126  0.692934  0.540243  1
  Fe  Fe77  1  0.717539  1.056699  0.525413  1
  Fe  Fe78  1  0.751374  0.423864  0.511306  1
  Fe  Fe79  1  1.050872  0.723366  0.525413  1
  Fe  Fe80  1  0.084707  0.090531  0.511306  1
  Fe  Fe81  1  0.418040  0.757197  0.511306  1
  Fe  Fe82  1  0.911313  0.250497  0.582481  1
  Fe  Fe83  1  0.244647  0.917163  0.582481  1
  Fe  Fe84  1  0.288882  0.294659  0.569355  1
  Fe  Fe85  1  0.577980  0.583830  0.582481  1
  Fe  Fe86  1  0.622215  0.961325  0.569355  1
  Fe  Fe87  1  0.653437  0.325936  0.553474  1
  Fe  Fe88  1  0.955548  0.627992  0.569355  1
  Fe  Fe89  1  0.986771  0.992603  0.553474  1
  Fe  Fe90  1  0.320104  0.659270  0.553474  1
