# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80730768
_cell_length_b   7.05390916
_cell_length_c   71.08727760
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2217.42188879
_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  0.626330  0.658620  0.110444  1
  Fe  Fe2  1  0.122650  0.668333  0.111679  1
  Fe  Fe3  1  0.606260  0.946555  0.131413  1
  Fe  Fe4  1  0.625951  0.257928  0.116583  1
  Fe  Fe5  1  0.257958  1.028295  0.103302  1
  Fe  Fe6  1  1.080103  0.339082  0.123036  1
  Fe  Fe7  1  0.477536  0.552834  0.139404  1
  Fe  Fe8  1  0.941364  0.622558  0.145158  1
  Fe  Fe9  1  0.359131  0.843796  0.161730  1
  Fe  Fe10  1  0.334829  0.230391  0.152305  1
  Fe  Fe11  1  1.104362  0.947697  0.132891  1
  Fe  Fe12  1  0.830943  0.239621  0.153257  1
  Fe  Fe13  1  0.293542  0.515363  0.172284  1
  Fe  Fe14  1  0.775144  0.539831  0.175517  1
  Fe  Fe15  1  0.159343  0.802428  0.193425  1
  Fe  Fe16  1  0.200428  0.145492  0.182601  1
  Fe  Fe17  1  0.813867  0.919294  0.166365  1
  Fe  Fe18  1  0.665315  0.212996  0.187520  1
  Fe  Fe19  1  1.093384  0.449048  0.203510  1
  Fe  Fe20  1  0.558382  0.512968  0.208710  1
  Fe  Fe21  1  0.956708  0.744783  0.224784  1
  Fe  Fe22  1  1.016030  0.098043  0.214361  1
  Fe  Fe23  1  0.624109  0.858608  0.197710  1
  Fe  Fe24  1  0.481863  0.158830  0.219287  1
  Fe  Fe25  1  0.893015  0.395281  0.235459  1
  Fe  Fe26  1  0.357137  0.459636  0.240433  1
  Fe  Fe27  1  0.758728  0.692206  0.256628  1
  Fe  Fe28  1  0.822957  1.042918  0.245993  1
  Fe  Fe29  1  0.420523  0.812051  0.229959  1
  Fe  Fe30  1  0.287257  0.109129  0.251229  1
  Fe  Fe31  1  0.693112  0.340857  0.267182  1
  Fe  Fe32  1  0.157275  0.407360  0.272342  1
  Fe  Fe33  1  0.560658  0.638596  0.288390  1
  Fe  Fe34  1  0.626489  0.989872  0.277825  1
  Fe  Fe35  1  0.222679  0.757940  0.261713  1
  Fe  Fe36  1  1.090432  1.055764  0.282959  1
  Fe  Fe37  1  0.494947  0.287664  0.299006  1
  Fe  Fe38  1  0.958950  0.353799  0.304132  1
  Fe  Fe39  1  0.362843  0.585417  0.320206  1
  Fe  Fe40  1  0.428695  0.936383  0.309603  1
  Fe  Fe41  1  1.024704  0.704983  0.293557  1
  Fe  Fe42  1  0.892719  1.002715  0.314763  1
  Fe  Fe43  1  0.296952  0.234245  0.330787  1
  Fe  Fe44  1  0.760977  0.300577  0.335947  1
  Fe  Fe45  1  0.164967  0.531978  0.351993  1
  Fe  Fe46  1  0.230722  0.883161  0.341418  1
  Fe  Fe47  1  0.826829  0.651543  0.325345  1
  Fe  Fe48  1  0.694724  0.949296  0.346545  1
  Fe  Fe49  1  1.099240  0.181196  0.362591  1
  Fe  Fe50  1  0.563183  0.247088  0.367725  1
  Fe  Fe51  1  0.966993  0.479020  0.383837  1
  Fe  Fe52  1  1.032396  0.829600  0.373208  1
  Fe  Fe53  1  0.629014  0.598364  0.357160  1
  Fe  Fe54  1  0.496559  0.896103  0.378368  1
  Fe  Fe55  1  0.902414  0.127831  0.394322  1
  Fe  Fe56  1  0.366714  0.194043  0.399557  1
  Fe  Fe57  1  0.769148  0.424909  0.415592  1
  Fe  Fe58  1  0.832535  0.777324  0.405117  1
  Fe  Fe59  1  0.430944  0.544754  0.388922  1
  Fe  Fe60  1  0.296656  0.841679  0.410091  1
  Fe  Fe61  1  0.707809  0.078130  0.426263  1
  Fe  Fe62  1  0.173641  0.138917  0.431190  1
  Fe  Fe63  1  0.565563  0.378352  0.447841  1
  Fe  Fe64  1  0.631290  0.723993  0.436841  1
  Fe  Fe65  1  0.232963  0.492177  0.420767  1
  Fe  Fe66  1  1.096287  0.787912  0.442040  1
  Fe  Fe67  1  0.524356  1.023964  0.458031  1
  Fe  Fe68  1  0.989243  0.091468  0.462950  1
  Fe  Fe69  1  0.375804  0.317666  0.479186  1
  Fe  Fe70  1  0.414527  0.697129  0.470034  1
  Fe  Fe71  1  1.030329  0.434532  0.452126  1
  Fe  Fe72  1  0.896129  0.721597  0.473266  1
  Fe  Fe73  1  0.358729  0.997339  0.492293  1
  Fe  Fe74  1  0.854842  1.006569  0.493245  1
  Fe  Fe75  1  1.085310  0.289263  0.512660  1
  Fe  Fe76  1  0.248307  0.614402  0.500392  1
  Fe  Fe77  1  0.830540  0.393165  0.483820  1
  Fe  Fe78  1  0.712135  0.684126  0.506146  1
  Fe  Fe79  1  1.109568  0.897878  0.522514  1
  Fe  Fe80  1  0.563720  0.979032  0.528968  1
  Fe  Fe81  1  0.931713  0.208665  0.542249  1
  Fe  Fe82  1  1.067021  0.568627  0.533871  1
  Fe  Fe83  1  0.583412  0.290405  0.514138  1
  Fe  Fe84  1  0.563341  0.578340  0.535106  1
