# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83049457
_cell_length_b   14.49406728
_cell_length_c   54.15424319
_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   2221.69833311
_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  0.646248  0.300248  0.282577  1
  Fe  Fe2  1  0.646248  0.066352  0.241374  1
  Fe  Fe3  1  0.646248  0.686707  0.260850  1
  Fe  Fe4  1  1.146248  0.562083  0.241449  1
  Fe  Fe5  1  1.146248  0.182156  0.263335  1
  Fe  Fe6  1  1.146248  0.800338  0.283210  1
  Fe  Fe7  1  1.146248  0.376811  0.250758  1
  Fe  Fe8  1  1.146248  -0.008574  0.273297  1
  Fe  Fe9  1  1.146248  0.608998  0.292623  1
  Fe  Fe10  1  0.646248  0.491292  0.273242  1
  Fe  Fe11  1  0.646248  0.251481  0.231432  1
  Fe  Fe12  1  0.646248  0.876768  0.251330  1
  Fe  Fe13  1  0.646248  0.146534  0.345580  1
  Fe  Fe14  1  0.646248  0.914707  0.304094  1
  Fe  Fe15  1  0.646248  0.531494  0.324258  1
  Fe  Fe16  1  1.146248  0.414548  0.303831  1
  Fe  Fe17  1  1.146248  0.030189  0.325073  1
  Fe  Fe18  1  1.146248  0.646363  0.345305  1
  Fe  Fe19  1  1.146248  0.223437  0.314237  1
  Fe  Fe20  1  1.146248  0.837922  0.335212  1
  Fe  Fe21  1  1.146248  0.454688  0.355694  1
  Fe  Fe22  1  0.646248  0.338715  0.335071  1
  Fe  Fe23  1  0.646248  0.106419  0.293982  1
  Fe  Fe24  1  0.646248  0.722737  0.314019  1
  Fe  Fe25  1  0.646248  -0.007052  0.408057  1
  Fe  Fe26  1  0.646248  0.761454  0.366382  1
  Fe  Fe27  1  0.646248  0.377952  0.387041  1
  Fe  Fe28  1  1.146248  0.262187  0.366327  1
  Fe  Fe29  1  1.146248  0.877025  0.387305  1
  Fe  Fe30  1  1.146248  0.493279  0.407927  1
  Fe  Fe31  1  1.146248  0.069654  0.376826  1
  Fe  Fe32  1  1.146248  0.685042  0.397620  1
  Fe  Fe33  1  1.146248  0.301206  0.418328  1
  Fe  Fe34  1  0.646248  0.185468  0.397568  1
  Fe  Fe35  1  0.646248  0.953542  0.356144  1
  Fe  Fe36  1  0.646248  0.569868  0.376624  1
  Fe  Fe37  1  0.646248  0.839738  0.470542  1
  Fe  Fe38  1  0.646248  0.608523  0.428878  1
  Fe  Fe39  1  0.646248  0.224542  0.449587  1
  Fe  Fe40  1  1.146248  0.108791  0.428808  1
  Fe  Fe41  1  1.146248  0.723986  0.449763  1
  Fe  Fe42  1  1.146248  0.340006  0.470472  1
  Fe  Fe43  1  1.146248  0.916345  0.439297  1
  Fe  Fe44  1  1.146248  0.531901  0.460144  1
  Fe  Fe45  1  1.146248  0.147987  0.480830  1
  Fe  Fe46  1  0.646248  0.032183  0.460053  1
  Fe  Fe47  1  0.646248  0.800542  0.418520  1
  Fe  Fe48  1  0.646248  0.416627  0.439206  1
  Fe  Fe49  1  0.646248  0.686341  0.533023  1
  Fe  Fe50  1  0.646248  0.455249  0.491423  1
  Fe  Fe51  1  0.646248  0.071503  0.512045  1
  Fe  Fe52  1  1.146248  -0.044420  0.491294  1
  Fe  Fe53  1  1.146248  0.570576  0.512309  1
  Fe  Fe54  1  1.146248  0.187074  0.532968  1
  Fe  Fe55  1  1.146248  0.763060  0.501782  1
  Fe  Fe56  1  1.146248  0.378661  0.522726  1
  Fe  Fe57  1  1.146248  -0.005013  0.543206  1
  Fe  Fe58  1  0.646248  0.878874  0.522524  1
  Fe  Fe59  1  0.646248  0.647322  0.481022  1
  Fe  Fe60  1  0.646248  0.263487  0.501730  1
  Fe  Fe61  1  0.646248  0.533980  0.595520  1
  Fe  Fe62  1  0.646248  0.302165  0.554045  1
  Fe  Fe63  1  0.646248  0.918339  0.574277  1
  Fe  Fe64  1  1.146248  0.801994  0.553770  1
  Fe  Fe65  1  1.146248  0.417034  0.575092  1
  Fe  Fe66  1  1.146248  0.033821  0.595257  1
  Fe  Fe67  1  1.146248  0.609813  0.564279  1
  Fe  Fe68  1  1.146248  0.225791  0.585331  1
  Fe  Fe69  1  1.146248  0.842109  0.605369  1
  Fe  Fe70  1  0.646248  0.725091  0.585113  1
  Fe  Fe71  1  0.646248  0.493840  0.543657  1
  Fe  Fe72  1  0.646248  0.110606  0.564138  1
  Fe  Fe73  1  0.646248  0.386445  0.657901  1
  Fe  Fe74  1  0.646248  0.148191  0.616140  1
  Fe  Fe75  1  0.646248  0.766372  0.636015  1
  Fe  Fe76  1  1.146248  0.648280  0.616773  1
  Fe  Fe77  1  1.146248  0.261821  0.638500  1
  Fe  Fe78  1  1.146248  0.882176  0.657976  1
  Fe  Fe79  1  1.146248  0.457236  0.626108  1
  Fe  Fe80  1  1.146248  0.071760  0.648020  1
  Fe  Fe81  1  1.146248  0.697047  0.667918  1
  Fe  Fe82  1  0.646248  0.571718  0.648592  1
  Fe  Fe83  1  0.646248  0.339530  0.606727  1
  Fe  Fe84  1  0.646248  -0.042898  0.626053  1
