# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01346900
_cell_length_b   10.43525231
_cell_length_c   46.92086449
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   1965.11907818
_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  0.753299  0.533320  0.284883  1
  Fe  Fe2  1  0.753299  0.306963  0.263220  1
  Fe  Fe3  1  0.753299  0.924389  0.274328  1
  Fe  Fe4  1  0.253299  0.378043  0.289797  1
  Fe  Fe5  1  0.253299  0.155959  0.267936  1
  Fe  Fe6  1  0.253299  0.766225  0.278614  1
  Fe  Fe7  1  0.753299  0.345481  0.317922  1
  Fe  Fe8  1  0.753299  0.133304  0.298099  1
  Fe  Fe9  1  0.753299  0.741964  0.308594  1
  Fe  Fe10  1  0.253299  0.196463  0.322506  1
  Fe  Fe11  1  0.253299  0.980402  0.302160  1
  Fe  Fe12  1  0.253299  0.588946  0.312757  1
  Fe  Fe13  1  0.753299  0.162343  0.350935  1
  Fe  Fe14  1  0.753299  0.949864  0.329673  1
  Fe  Fe15  1  0.753299  0.555682  0.340103  1
  Fe  Fe16  1  0.253299  1.014667  0.355133  1
  Fe  Fe17  1  0.253299  0.801576  0.333695  1
  Fe  Fe18  1  0.253299  0.407753  0.343927  1
  Fe  Fe19  1  0.753299  0.979201  0.383212  1
  Fe  Fe20  1  0.753299  0.767109  0.361936  1
  Fe  Fe21  1  0.753299  0.373469  0.372215  1
  Fe  Fe22  1  0.253299  0.832185  0.387258  1
  Fe  Fe23  1  0.253299  0.619785  0.365858  1
  Fe  Fe24  1  0.253299  0.226620  0.376303  1
  Fe  Fe25  1  0.753299  0.796503  0.415423  1
  Fe  Fe26  1  0.753299  0.584530  0.393923  1
  Fe  Fe27  1  0.753299  0.191085  0.404570  1
  Fe  Fe28  1  0.253299  0.649679  0.419402  1
  Fe  Fe29  1  0.253299  0.437766  0.397841  1
  Fe  Fe30  1  0.253299  0.044281  0.408634  1
  Fe  Fe31  1  0.753299  0.614097  0.447575  1
  Fe  Fe32  1  0.753299  0.402448  0.426063  1
  Fe  Fe33  1  0.753299  1.008481  0.436817  1
  Fe  Fe34  1  0.253299  0.467392  0.451554  1
  Fe  Fe35  1  0.253299  0.255795  0.430060  1
  Fe  Fe36  1  0.253299  0.861719  0.440835  1
  Fe  Fe37  1  0.753299  0.431782  0.479754  1
  Fe  Fe38  1  0.753299  0.220155  0.458274  1
  Fe  Fe39  1  0.753299  0.825994  0.469024  1
  Fe  Fe40  1  0.253299  0.285094  0.483751  1
  Fe  Fe41  1  0.253299  0.073469  0.462280  1
  Fe  Fe42  1  0.253299  0.679266  0.473021  1
  Fe  Fe43  1  0.753299  0.249397  0.511951  1
  Fe  Fe44  1  0.753299  0.037772  0.490480  1
  Fe  Fe45  1  0.753299  0.643600  0.501210  1
  Fe  Fe46  1  0.253299  0.102710  0.515957  1
  Fe  Fe47  1  0.253299  0.891084  0.494477  1
  Fe  Fe48  1  0.253299  0.496871  0.505207  1
  Fe  Fe49  1  0.753299  0.067071  0.544171  1
  Fe  Fe50  1  0.753299  0.855474  0.522677  1
  Fe  Fe51  1  0.753299  0.461147  0.533396  1
  Fe  Fe52  1  0.253299  0.920417  0.548168  1
  Fe  Fe53  1  0.253299  0.708769  0.526656  1
  Fe  Fe54  1  0.253299  0.314385  0.537414  1
  Fe  Fe55  1  0.753299  0.885100  0.576390  1
  Fe  Fe56  1  0.753299  0.673187  0.554829  1
  Fe  Fe57  1  0.753299  0.278585  0.565597  1
  Fe  Fe58  1  0.253299  0.738336  0.580308  1
  Fe  Fe59  1  0.253299  0.526363  0.558809  1
  Fe  Fe60  1  0.253299  0.131781  0.569661  1
  Fe  Fe61  1  0.753299  0.703081  0.608374  1
  Fe  Fe62  1  0.753299  0.490680  0.586973  1
  Fe  Fe63  1  0.753299  0.096246  0.597928  1
  Fe  Fe64  1  0.253299  0.555757  0.612295  1
  Fe  Fe65  1  0.253299  0.343665  0.591019  1
  Fe  Fe66  1  0.253299  0.949397  0.602016  1
  Fe  Fe67  1  0.753299  0.521290  0.640536  1
  Fe  Fe68  1  0.753299  0.308199  0.619098  1
  Fe  Fe69  1  0.753299  0.915113  0.630304  1
  Fe  Fe70  1  0.253299  0.373001  0.644558  1
  Fe  Fe71  1  0.253299  0.160523  0.623296  1
  Fe  Fe72  1  0.253299  0.767184  0.634128  1
  Fe  Fe73  1  0.753299  0.342464  0.672071  1
  Fe  Fe74  1  0.753299  0.126403  0.651725  1
  Fe  Fe75  1  0.753299  0.733920  0.661474  1
  Fe  Fe76  1  0.253299  0.189562  0.676132  1
  Fe  Fe77  1  0.253299  0.977385  0.656309  1
  Fe  Fe78  1  0.253299  0.580902  0.665637  1
  Fe  Fe79  1  0.753299  0.166906  0.706295  1
  Fe  Fe80  1  0.753299  0.944823  0.684434  1
  Fe  Fe81  1  0.753299  0.556641  0.695617  1
  Fe  Fe82  1  0.253299  1.015903  0.711011  1
  Fe  Fe83  1  0.253299  0.789545  0.689348  1
  Fe  Fe84  1  0.253299  0.398477  0.699903  1
