# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80691952
_cell_length_b   7.54251539
_cell_length_c   61.17122623
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2040.11622132
_cell_formula_units_Z   84
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  0.265812  0.098823  0.172315  1
  Fe  Fe2  1  0.765812  0.098823  0.172315  1
  Fe  Fe3  1  0.643555  0.450306  0.163063  1
  Fe  Fe4  1  1.016132  0.797020  0.154431  1
  Fe  Fe5  1  1.143555  0.450306  0.163063  1
  Fe  Fe6  1  0.516132  0.797020  0.154431  1
  Fe  Fe7  1  0.947173  1.000093  0.205466  1
  Fe  Fe8  1  0.447173  1.000093  0.205466  1
  Fe  Fe9  1  0.327265  0.354425  0.196855  1
  Fe  Fe10  1  0.702725  0.705606  0.187999  1
  Fe  Fe11  1  0.827265  0.354425  0.196855  1
  Fe  Fe12  1  1.202725  0.705606  0.187999  1
  Fe  Fe13  1  0.627606  0.901801  0.238407  1
  Fe  Fe14  1  1.127606  0.901801  0.238407  1
  Fe  Fe15  1  1.002802  0.254864  0.229482  1
  Fe  Fe16  1  0.379144  0.609040  0.220648  1
  Fe  Fe17  1  0.502802  0.254864  0.229482  1
  Fe  Fe18  1  0.879144  0.609040  0.220648  1
  Fe  Fe19  1  0.305753  0.803023  0.271238  1
  Fe  Fe20  1  0.805753  0.803023  0.271238  1
  Fe  Fe21  1  0.681307  0.156991  0.262261  1
  Fe  Fe22  1  1.057677  0.510673  0.253350  1
  Fe  Fe23  1  1.181307  0.156991  0.262261  1
  Fe  Fe24  1  0.557677  0.510673  0.253350  1
  Fe  Fe25  1  0.983920  0.704732  0.304054  1
  Fe  Fe26  1  0.483920  0.704732  0.304054  1
  Fe  Fe27  1  0.359908  0.058789  0.295048  1
  Fe  Fe28  1  0.736116  0.412768  0.286090  1
  Fe  Fe29  1  0.859908  0.058789  0.295048  1
  Fe  Fe30  1  0.236116  0.412768  0.286090  1
  Fe  Fe31  1  0.662142  0.606560  0.336854  1
  Fe  Fe32  1  1.162142  0.606560  0.336854  1
  Fe  Fe33  1  1.038391  0.960699  0.327841  1
  Fe  Fe34  1  0.414669  0.314756  0.318850  1
  Fe  Fe35  1  0.538391  0.960699  0.327841  1
  Fe  Fe36  1  0.914669  0.314756  0.318850  1
  Fe  Fe37  1  0.340481  0.508494  0.369648  1
  Fe  Fe38  1  0.840481  0.508494  0.369648  1
  Fe  Fe39  1  0.716830  0.862638  0.360634  1
  Fe  Fe40  1  1.093176  0.216762  0.351627  1
  Fe  Fe41  1  1.216830  0.862638  0.360634  1
  Fe  Fe42  1  0.593176  0.216762  0.351627  1
  Fe  Fe43  1  1.018910  0.410472  0.402434  1
  Fe  Fe44  1  0.518910  0.410472  0.402434  1
  Fe  Fe45  1  0.395256  0.764596  0.393427  1
  Fe  Fe46  1  0.771605  0.118740  0.384413  1
  Fe  Fe47  1  0.895256  0.764596  0.393427  1
  Fe  Fe48  1  0.271605  0.118740  0.384413  1
  Fe  Fe49  1  0.697417  0.312478  0.435210  1
  Fe  Fe50  1  1.197417  0.312478  0.435210  1
  Fe  Fe51  1  1.073695  0.666536  0.426219  1
  Fe  Fe52  1  0.449945  1.020674  0.417206  1
  Fe  Fe53  1  0.573695  0.666536  0.426219  1
  Fe  Fe54  1  0.949945  1.020674  0.417206  1
  Fe  Fe55  1  0.375970  0.214467  0.467970  1
  Fe  Fe56  1  0.875970  0.214467  0.467970  1
  Fe  Fe57  1  0.752178  0.568445  0.459012  1
  Fe  Fe58  1  1.128166  0.922502  0.450007  1
  Fe  Fe59  1  0.252178  0.568445  0.459012  1
  Fe  Fe60  1  0.628166  0.922502  0.450007  1
  Fe  Fe61  1  1.054409  0.116561  0.500710  1
  Fe  Fe62  1  0.554409  0.116561  0.500710  1
  Fe  Fe63  1  0.430780  0.470243  0.491799  1
  Fe  Fe64  1  0.806334  0.824211  0.482822  1
  Fe  Fe65  1  0.930780  0.470243  0.491799  1
  Fe  Fe66  1  0.306334  0.824211  0.482822  1
  Fe  Fe67  1  0.732942  1.018195  0.533412  1
  Fe  Fe68  1  0.232942  1.018195  0.533412  1
  Fe  Fe69  1  1.109285  0.372371  0.524579  1
  Fe  Fe70  1  0.484480  0.725433  0.515654  1
  Fe  Fe71  1  0.609285  0.372371  0.524579  1
  Fe  Fe72  1  0.984480  0.725433  0.515654  1
  Fe  Fe73  1  0.409362  0.921628  0.566061  1
  Fe  Fe74  1  0.909362  0.921628  0.566061  1
  Fe  Fe75  1  0.784821  0.272809  0.557206  1
  Fe  Fe76  1  1.164914  0.627141  0.548595  1
  Fe  Fe77  1  0.284821  0.272809  0.557206  1
  Fe  Fe78  1  0.664914  0.627141  0.548595  1
  Fe  Fe79  1  1.095955  0.830215  0.599629  1
  Fe  Fe80  1  0.595955  0.830215  0.599629  1
  Fe  Fe81  1  0.468531  0.176929  0.590998  1
  Fe  Fe82  1  0.846275  0.528412  0.581746  1
  Fe  Fe83  1  0.968531  0.176929  0.590998  1
  Fe  Fe84  1  0.346275  0.528412  0.581746  1
