# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37741787
_cell_length_b   6.36901781
_cell_length_c   46.63862165
_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   1856.08842025
_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  0.801573  0.803625  0.287790  1
  Fe  Fe2  1  0.301573  0.303625  0.287790  1
  Fe  Fe3  1  0.206408  0.708301  0.311759  1
  Fe  Fe4  1  0.706408  0.208301  0.311759  1
  Fe  Fe5  1  0.551573  0.553625  0.287790  1
  Fe  Fe6  1  0.051573  0.053625  0.287790  1
  Fe  Fe7  1  0.956408  0.458301  0.311759  1
  Fe  Fe8  1  0.456408  0.958301  0.311759  1
  Fe  Fe9  1  0.627238  0.629017  0.337510  1
  Fe  Fe10  1  0.127238  0.129017  0.337510  1
  Fe  Fe11  1  0.041909  0.543545  0.362022  1
  Fe  Fe12  1  0.541909  0.043545  0.362022  1
  Fe  Fe13  1  0.377238  0.379017  0.337510  1
  Fe  Fe14  1  0.877238  0.879017  0.337510  1
  Fe  Fe15  1  0.791909  0.293545  0.362022  1
  Fe  Fe16  1  0.291909  0.793545  0.362022  1
  Fe  Fe17  1  0.459498  0.461005  0.387356  1
  Fe  Fe18  1  0.959498  0.961005  0.387356  1
  Fe  Fe19  1  0.875467  0.376838  0.412208  1
  Fe  Fe20  1  0.375467  0.876838  0.412208  1
  Fe  Fe21  1  0.209498  0.211005  0.387356  1
  Fe  Fe22  1  0.709498  0.711005  0.387356  1
  Fe  Fe23  1  0.625467  0.126838  0.412208  1
  Fe  Fe24  1  0.125467  0.626838  0.412208  1
  Fe  Fe25  1  0.292380  0.293620  0.437343  1
  Fe  Fe26  1  0.792380  0.793620  0.437343  1
  Fe  Fe27  1  0.708727  0.209832  0.462307  1
  Fe  Fe28  1  0.208727  0.709832  0.462307  1
  Fe  Fe29  1  0.042380  0.043620  0.437343  1
  Fe  Fe30  1  0.542380  0.543620  0.437343  1
  Fe  Fe31  1  0.458727  0.959832  0.462307  1
  Fe  Fe32  1  0.958727  0.459832  0.462307  1
  Fe  Fe33  1  0.125442  0.126415  0.487383  1
  Fe  Fe34  1  0.625442  0.626415  0.487383  1
  Fe  Fe35  1  0.541875  0.042714  0.512373  1
  Fe  Fe36  1  0.041875  0.542714  0.512373  1
  Fe  Fe37  1  0.875442  0.876415  0.487383  1
  Fe  Fe38  1  0.375442  0.376415  0.487383  1
  Fe  Fe39  1  0.291875  0.792714  0.512373  1
  Fe  Fe40  1  0.791875  0.292714  0.512373  1
  Fe  Fe41  1  0.958590  0.959297  0.537449  1
  Fe  Fe42  1  0.458590  0.459297  0.537449  1
  Fe  Fe43  1  0.374936  0.875509  0.562413  1
  Fe  Fe44  1  0.874936  0.375509  0.562413  1
  Fe  Fe45  1  0.708590  0.709297  0.537449  1
  Fe  Fe46  1  0.208590  0.209297  0.537449  1
  Fe  Fe47  1  0.124936  0.625509  0.562413  1
  Fe  Fe48  1  0.624936  0.125509  0.562413  1
  Fe  Fe49  1  0.791850  0.792291  0.587549  1
  Fe  Fe50  1  0.291850  0.292291  0.587549  1
  Fe  Fe51  1  0.207819  0.708124  0.612401  1
  Fe  Fe52  1  0.707819  0.208124  0.612401  1
  Fe  Fe53  1  0.541850  0.542291  0.587549  1
  Fe  Fe54  1  0.041850  0.042291  0.587549  1
  Fe  Fe55  1  0.957819  0.458124  0.612401  1
  Fe  Fe56  1  0.457819  0.958124  0.612401  1
  Fe  Fe57  1  0.625407  0.625584  0.637735  1
  Fe  Fe58  1  0.125407  0.125584  0.637735  1
  Fe  Fe59  1  0.040079  0.540112  0.662246  1
  Fe  Fe60  1  0.540079  0.040112  0.662246  1
  Fe  Fe61  1  0.375407  0.375584  0.637735  1
  Fe  Fe62  1  0.875407  0.875584  0.637735  1
  Fe  Fe63  1  0.790079  0.290112  0.662246  1
  Fe  Fe64  1  0.290079  0.790112  0.662246  1
  Fe  Fe65  1  0.460909  0.460828  0.687997  1
  Fe  Fe66  1  0.960909  0.960828  0.687997  1
  Fe  Fe67  1  0.865744  0.365504  0.711966  1
  Fe  Fe68  1  0.365744  0.865504  0.711966  1
  Fe  Fe69  1  0.210909  0.210828  0.687997  1
  Fe  Fe70  1  0.710909  0.710828  0.687997  1
  Fe  Fe71  1  0.615744  0.115504  0.711966  1
  Fe  Fe72  1  0.115744  0.615504  0.711966  1
