# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37898622
_cell_length_b   6.37049263
_cell_length_c   46.62101701
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1856.27382827
_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  0.801205  0.803264  0.287936  1
  Fe  Fe2  1  0.301205  0.303264  0.287936  1
  Fe  Fe3  1  0.205970  0.707861  0.311927  1
  Fe  Fe4  1  0.705970  0.207861  0.311927  1
  Fe  Fe5  1  0.551205  0.553264  0.287936  1
  Fe  Fe6  1  0.051205  0.053264  0.287936  1
  Fe  Fe7  1  0.955970  0.457861  0.311927  1
  Fe  Fe8  1  0.455970  0.957861  0.311927  1
  Fe  Fe9  1  0.626968  0.628746  0.337665  1
  Fe  Fe10  1  0.126968  0.128746  0.337665  1
  Fe  Fe11  1  0.041679  0.543308  0.362181  1
  Fe  Fe12  1  0.541679  0.043308  0.362181  1
  Fe  Fe13  1  0.376968  0.378746  0.337665  1
  Fe  Fe14  1  0.876968  0.878746  0.337665  1
  Fe  Fe15  1  0.791679  0.293308  0.362181  1
  Fe  Fe16  1  0.291679  0.793308  0.362181  1
  Fe  Fe17  1  0.459293  0.460794  0.387522  1
  Fe  Fe18  1  0.959293  0.960794  0.387522  1
  Fe  Fe19  1  0.875280  0.376642  0.412378  1
  Fe  Fe20  1  0.375280  0.876642  0.412378  1
  Fe  Fe21  1  0.209293  0.210794  0.387522  1
  Fe  Fe22  1  0.709293  0.710794  0.387522  1
  Fe  Fe23  1  0.625280  0.126642  0.412378  1
  Fe  Fe24  1  0.125280  0.626642  0.412378  1
  Fe  Fe25  1  0.292223  0.293452  0.437519  1
  Fe  Fe26  1  0.792223  0.793452  0.437519  1
  Fe  Fe27  1  0.708588  0.209680  0.462487  1
  Fe  Fe28  1  0.208588  0.709680  0.462487  1
  Fe  Fe29  1  0.042223  0.043452  0.437519  1
  Fe  Fe30  1  0.542223  0.543452  0.437519  1
  Fe  Fe31  1  0.458588  0.959680  0.462487  1
  Fe  Fe32  1  0.958588  0.459680  0.462487  1
  Fe  Fe33  1  0.125331  0.126288  0.487568  1
  Fe  Fe34  1  0.625331  0.626288  0.487568  1
  Fe  Fe35  1  0.541783  0.042604  0.512562  1
  Fe  Fe36  1  0.041783  0.542604  0.512562  1
  Fe  Fe37  1  0.875331  0.876288  0.487568  1
  Fe  Fe38  1  0.375331  0.376288  0.487568  1
  Fe  Fe39  1  0.291783  0.792604  0.512562  1
  Fe  Fe40  1  0.791783  0.292604  0.512562  1
  Fe  Fe41  1  0.958526  0.959213  0.537643  1
  Fe  Fe42  1  0.458526  0.459213  0.537643  1
  Fe  Fe43  1  0.374891  0.875441  0.562610  1
  Fe  Fe44  1  0.874891  0.375441  0.562610  1
  Fe  Fe45  1  0.708526  0.709213  0.537643  1
  Fe  Fe46  1  0.208526  0.209213  0.537643  1
  Fe  Fe47  1  0.124891  0.625441  0.562610  1
  Fe  Fe48  1  0.624891  0.125441  0.562610  1
  Fe  Fe49  1  0.791833  0.792251  0.587752  1
  Fe  Fe50  1  0.291833  0.292251  0.587752  1
  Fe  Fe51  1  0.207821  0.708099  0.612607  1
  Fe  Fe52  1  0.707821  0.208099  0.612607  1
  Fe  Fe53  1  0.541833  0.542251  0.587752  1
  Fe  Fe54  1  0.041833  0.042251  0.587752  1
  Fe  Fe55  1  0.957821  0.458099  0.612607  1
  Fe  Fe56  1  0.457821  0.958099  0.612607  1
  Fe  Fe57  1  0.625435  0.625585  0.637949  1
  Fe  Fe58  1  0.125435  0.125585  0.637949  1
  Fe  Fe59  1  0.040145  0.540146  0.662464  1
  Fe  Fe60  1  0.540145  0.040146  0.662464  1
  Fe  Fe61  1  0.375435  0.375585  0.637949  1
  Fe  Fe62  1  0.875435  0.875585  0.637949  1
  Fe  Fe63  1  0.790145  0.290146  0.662464  1
  Fe  Fe64  1  0.290145  0.790146  0.662464  1
  Fe  Fe65  1  0.461143  0.461032  0.688203  1
  Fe  Fe66  1  0.961143  0.961032  0.688203  1
  Fe  Fe67  1  0.865909  0.365629  0.712194  1
  Fe  Fe68  1  0.365909  0.865629  0.712194  1
  Fe  Fe69  1  0.211143  0.211032  0.688203  1
  Fe  Fe70  1  0.711143  0.711032  0.688203  1
  Fe  Fe71  1  0.615909  0.115629  0.712194  1
  Fe  Fe72  1  0.115909  0.615629  0.712194  1
