# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14128799
_cell_length_b   8.13787234
_cell_length_c   48.99441854
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1944.69128075
_cell_formula_units_Z   72
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  0.492751  0.604308  0.291765  1
  Fe  Fe2  1  0.715633  0.049982  0.316410  1
  Fe  Fe3  1  0.603413  0.325578  0.303481  1
  Fe  Fe4  1  0.380989  0.880720  0.280504  1
  Fe  Fe5  1  0.103413  0.325578  0.303481  1
  Fe  Fe6  1  0.880989  0.880720  0.280504  1
  Fe  Fe7  1  0.992751  0.604308  0.291765  1
  Fe  Fe8  1  0.215633  0.049982  0.316410  1
  Fe  Fe9  1  0.936277  0.491153  0.340924  1
  Fe  Fe10  1  0.159207  0.937043  0.366249  1
  Fe  Fe11  1  0.048222  0.215097  0.353649  1
  Fe  Fe12  1  0.825649  0.769906  0.329101  1
  Fe  Fe13  1  0.548222  0.215097  0.353649  1
  Fe  Fe14  1  0.325649  0.769906  0.329101  1
  Fe  Fe15  1  0.436277  0.491153  0.340924  1
  Fe  Fe16  1  0.659207  0.937043  0.366249  1
  Fe  Fe17  1  0.380789  0.380217  0.391263  1
  Fe  Fe18  1  0.602661  0.823960  0.416290  1
  Fe  Fe19  1  0.491829  0.102302  0.403815  1
  Fe  Fe20  1  0.269577  0.657763  0.378731  1
  Fe  Fe21  1  0.991829  0.102302  0.403815  1
  Fe  Fe22  1  0.769577  0.657763  0.378731  1
  Fe  Fe23  1  0.880789  0.380217  0.391263  1
  Fe  Fe24  1  0.102661  0.823960  0.416290  1
  Fe  Fe25  1  0.824623  0.267903  0.441411  1
  Fe  Fe26  1  0.046546  0.711758  0.466467  1
  Fe  Fe27  1  0.935534  0.989728  0.453910  1
  Fe  Fe28  1  0.713649  0.545948  0.428888  1
  Fe  Fe29  1  0.435534  0.989728  0.453910  1
  Fe  Fe30  1  0.213649  0.545948  0.428888  1
  Fe  Fe31  1  0.324623  0.267903  0.441411  1
  Fe  Fe32  1  0.546546  0.711758  0.466467  1
  Fe  Fe33  1  0.268410  0.155497  0.491525  1
  Fe  Fe34  1  0.490347  0.599382  0.516590  1
  Fe  Fe35  1  0.379414  0.877512  0.504073  1
  Fe  Fe36  1  0.157477  0.433627  0.479008  1
  Fe  Fe37  1  0.879414  0.877512  0.504073  1
  Fe  Fe38  1  0.657477  0.433627  0.479008  1
  Fe  Fe39  1  0.768410  0.155497  0.491525  1
  Fe  Fe40  1  0.990347  0.599382  0.516590  1
  Fe  Fe41  1  0.712290  0.043281  0.541687  1
  Fe  Fe42  1  0.934175  0.487061  0.566710  1
  Fe  Fe43  1  0.823201  0.765106  0.554186  1
  Fe  Fe44  1  0.601278  0.321250  0.529131  1
  Fe  Fe45  1  0.323201  0.765106  0.554186  1
  Fe  Fe46  1  0.101278  0.321250  0.529131  1
  Fe  Fe47  1  0.212290  0.043281  0.541687  1
  Fe  Fe48  1  0.434175  0.487061  0.566710  1
  Fe  Fe49  1  0.155995  0.930707  0.591783  1
  Fe  Fe50  1  0.378247  0.375245  0.616867  1
  Fe  Fe51  1  0.267035  0.652792  0.604335  1
  Fe  Fe52  1  0.045163  0.209049  0.579307  1
  Fe  Fe53  1  0.767035  0.652792  0.604335  1
  Fe  Fe54  1  0.545163  0.209049  0.579307  1
  Fe  Fe55  1  0.655995  0.930707  0.591783  1
  Fe  Fe56  1  0.878247  0.375245  0.616867  1
  Fe  Fe57  1  0.599602  0.817911  0.641948  1
  Fe  Fe58  1  0.822175  0.263103  0.666496  1
  Fe  Fe59  1  0.711547  0.541855  0.654674  1
  Fe  Fe60  1  0.488617  0.095966  0.629349  1
  Fe  Fe61  1  0.211547  0.541855  0.654674  1
  Fe  Fe62  1  0.988617  0.095966  0.629349  1
  Fe  Fe63  1  0.099602  0.817911  0.641948  1
  Fe  Fe64  1  0.322175  0.263103  0.666496  1
  Fe  Fe65  1  0.044411  0.707431  0.692117  1
  Fe  Fe66  1  0.266836  0.152289  0.715093  1
  Fe  Fe67  1  0.155073  0.428701  0.703832  1
  Fe  Fe68  1  0.932191  0.983027  0.679188  1
  Fe  Fe69  1  0.655073  0.428701  0.703832  1
  Fe  Fe70  1  0.432191  0.983027  0.679188  1
  Fe  Fe71  1  0.544411  0.707431  0.692117  1
  Fe  Fe72  1  0.766836  0.152289  0.715093  1
