# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13930736
_cell_length_b   11.50730594
_cell_length_c   45.69333194
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2633.86118371
_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  0.609258  0.045282  0.300115  1
  Fe  Fe2  1  0.768875  0.364524  0.319897  1
  Fe  Fe3  1  0.453304  0.733359  0.283225  1
  Fe  Fe4  1  0.453304  0.233359  0.283225  1
  Fe  Fe5  1  0.609258  0.545282  0.300115  1
  Fe  Fe6  1  0.768875  0.864524  0.319897  1
  Fe  Fe7  1  0.953304  0.233359  0.283225  1
  Fe  Fe8  1  0.109258  0.545282  0.300115  1
  Fe  Fe9  1  0.268875  0.864524  0.319897  1
  Fe  Fe10  1  0.109258  0.045282  0.300115  1
  Fe  Fe11  1  0.268875  0.364524  0.319897  1
  Fe  Fe12  1  0.953304  0.733359  0.283225  1
  Fe  Fe13  1  0.084163  0.995096  0.357276  1
  Fe  Fe14  1  0.242030  0.310810  0.375791  1
  Fe  Fe15  1  0.925928  0.678601  0.339047  1
  Fe  Fe16  1  0.925928  0.178601  0.339047  1
  Fe  Fe17  1  0.084163  0.495096  0.357276  1
  Fe  Fe18  1  0.242030  0.810810  0.375791  1
  Fe  Fe19  1  0.425928  0.178601  0.339047  1
  Fe  Fe20  1  0.584163  0.495096  0.357276  1
  Fe  Fe21  1  0.742030  0.810810  0.375791  1
  Fe  Fe22  1  0.584163  0.995096  0.357276  1
  Fe  Fe23  1  0.742030  0.310810  0.375791  1
  Fe  Fe24  1  0.425928  0.678601  0.339047  1
  Fe  Fe25  1  0.557570  0.941862  0.412789  1
  Fe  Fe26  1  0.715428  0.257563  0.431266  1
  Fe  Fe27  1  0.399768  0.626273  0.394342  1
  Fe  Fe28  1  0.399768  0.126273  0.394342  1
  Fe  Fe29  1  0.557570  0.441862  0.412789  1
  Fe  Fe30  1  0.715428  0.757563  0.431266  1
  Fe  Fe31  1  0.899768  0.126273  0.394342  1
  Fe  Fe32  1  0.057570  0.441862  0.412789  1
  Fe  Fe33  1  0.215428  0.757563  0.431266  1
  Fe  Fe34  1  0.057570  0.941862  0.412789  1
  Fe  Fe35  1  0.215428  0.257563  0.431266  1
  Fe  Fe36  1  0.899768  0.626273  0.394342  1
  Fe  Fe37  1  0.031082  0.888842  0.468215  1
  Fe  Fe38  1  0.188909  0.204479  0.486685  1
  Fe  Fe39  1  0.873247  0.573186  0.449735  1
  Fe  Fe40  1  0.873247  0.073186  0.449735  1
  Fe  Fe41  1  0.031082  0.388842  0.468215  1
  Fe  Fe42  1  0.188909  0.704479  0.486685  1
  Fe  Fe43  1  0.373247  0.073186  0.449735  1
  Fe  Fe44  1  0.531082  0.388842  0.468215  1
  Fe  Fe45  1  0.688909  0.704479  0.486685  1
  Fe  Fe46  1  0.531082  0.888842  0.468215  1
  Fe  Fe47  1  0.688909  0.204479  0.486685  1
  Fe  Fe48  1  0.373247  0.573186  0.449735  1
  Fe  Fe49  1  0.504573  0.835779  0.523629  1
  Fe  Fe50  1  0.662409  0.151435  0.542108  1
  Fe  Fe51  1  0.346747  0.520141  0.505158  1
  Fe  Fe52  1  0.346747  0.020141  0.505158  1
  Fe  Fe53  1  0.504573  0.335779  0.523629  1
  Fe  Fe54  1  0.662409  0.651435  0.542108  1
  Fe  Fe55  1  0.846747  0.020141  0.505158  1
  Fe  Fe56  1  1.004573  0.335779  0.523629  1
  Fe  Fe57  1  0.162409  0.651435  0.542108  1
  Fe  Fe58  1  1.004573  0.835779  0.523629  1
  Fe  Fe59  1  0.162409  0.151435  0.542108  1
  Fe  Fe60  1  0.846747  0.520141  0.505158  1
  Fe  Fe61  1  0.978085  0.782758  0.579055  1
  Fe  Fe62  1  0.135887  0.098347  0.597502  1
  Fe  Fe63  1  0.820228  0.467057  0.560577  1
  Fe  Fe64  1  0.820228  0.967057  0.560577  1
  Fe  Fe65  1  0.978085  0.282758  0.579055  1
  Fe  Fe66  1  0.135887  0.598347  0.597502  1
  Fe  Fe67  1  0.320228  0.967057  0.560577  1
  Fe  Fe68  1  0.478085  0.282758  0.579055  1
  Fe  Fe69  1  0.635887  0.598347  0.597502  1
  Fe  Fe70  1  0.478085  0.782758  0.579055  1
  Fe  Fe71  1  0.635887  0.098347  0.597502  1
  Fe  Fe72  1  0.320228  0.467057  0.560577  1
  Fe  Fe73  1  0.451492  0.729524  0.634567  1
  Fe  Fe74  1  0.609728  0.046020  0.652796  1
  Fe  Fe75  1  0.293626  0.413811  0.616052  1
  Fe  Fe76  1  0.293626  0.913811  0.616052  1
  Fe  Fe77  1  0.451492  0.229524  0.634567  1
  Fe  Fe78  1  0.609728  0.546020  0.652796  1
  Fe  Fe79  1  0.793626  0.913811  0.616052  1
  Fe  Fe80  1  0.951492  0.229524  0.634567  1
  Fe  Fe81  1  0.109728  0.546020  0.652796  1
  Fe  Fe82  1  0.951492  0.729524  0.634567  1
  Fe  Fe83  1  0.109728  0.046020  0.652796  1
  Fe  Fe84  1  0.793626  0.413811  0.616052  1
  Fe  Fe85  1  0.926397  0.679338  0.691728  1
  Fe  Fe86  1  0.082352  0.991261  0.708618  1
  Fe  Fe87  1  0.766780  0.360096  0.671946  1
  Fe  Fe88  1  0.766780  0.860096  0.671946  1
  Fe  Fe89  1  0.926397  0.179338  0.691728  1
  Fe  Fe90  1  0.082352  0.491261  0.708618  1
  Fe  Fe91  1  0.266780  0.860096  0.671946  1
  Fe  Fe92  1  0.426397  0.179338  0.691728  1
  Fe  Fe93  1  0.582352  0.491261  0.708618  1
  Fe  Fe94  1  0.426397  0.679338  0.691728  1
  Fe  Fe95  1  0.582352  0.991261  0.708618  1
  Fe  Fe96  1  0.266780  0.360096  0.671946  1
