# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14118807
_cell_length_b   12.29032425
_cell_length_c   48.02092741
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.02577821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe102
_cell_volume   2407.15859791
_cell_formula_units_Z   102
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  0.081701  0.989284  0.264177  1
  Fe  Fe2  1  0.908523  0.313655  0.273114  1
  Fe  Fe3  1  0.740923  0.642256  0.281803  1
  Fe  Fe4  1  0.398938  0.149949  0.268775  1
  Fe  Fe5  1  0.229731  0.477911  0.277461  1
  Fe  Fe6  1  0.062816  0.805246  0.286242  1
  Fe  Fe7  1  0.588873  0.970052  0.291736  1
  Fe  Fe8  1  0.420873  0.301832  0.301381  1
  Fe  Fe9  1  0.253997  0.630467  0.310057  1
  Fe  Fe10  1  0.896004  0.137580  0.296996  1
  Fe  Fe11  1  0.729264  0.466267  0.305701  1
  Fe  Fe12  1  0.559229  0.796503  0.313976  1
  Fe  Fe13  1  0.096098  0.961517  0.318150  1
  Fe  Fe14  1  0.933443  0.290937  0.327083  1
  Fe  Fe15  1  0.765736  0.620662  0.335721  1
  Fe  Fe16  1  0.395562  0.125520  0.322527  1
  Fe  Fe17  1  0.227595  0.455552  0.331453  1
  Fe  Fe18  1  0.061306  0.785332  0.339982  1
  Fe  Fe19  1  0.605185  0.949982  0.344469  1
  Fe  Fe20  1  0.440473  0.279598  0.353469  1
  Fe  Fe21  1  0.273655  0.609548  0.362177  1
  Fe  Fe22  1  0.897990  0.114856  0.349019  1
  Fe  Fe23  1  0.731543  0.444669  0.357862  1
  Fe  Fe24  1  0.566007  0.774318  0.366437  1
  Fe  Fe25  1  0.111173  0.939021  0.370777  1
  Fe  Fe26  1  0.946610  0.268741  0.379649  1
  Fe  Fe27  1  0.780354  0.598618  0.388378  1
  Fe  Fe28  1  0.402461  0.103767  0.375202  1
  Fe  Fe29  1  0.236472  0.433662  0.384036  1
  Fe  Fe30  1  0.071292  0.763394  0.392706  1
  Fe  Fe31  1  0.616843  0.928120  0.397086  1
  Fe  Fe32  1  0.452196  0.257755  0.405916  1
  Fe  Fe33  1  0.286395  0.587592  0.414664  1
  Fe  Fe34  1  0.907538  0.092870  0.401499  1
  Fe  Fe35  1  0.741902  0.422685  0.410304  1
  Fe  Fe36  1  0.576894  0.752389  0.419011  1
  Fe  Fe37  1  0.122415  0.917167  0.423377  1
  Fe  Fe38  1  0.957722  0.246822  0.432169  1
  Fe  Fe39  1  0.792221  0.576603  0.440926  1
  Fe  Fe40  1  0.412829  0.081944  0.427767  1
  Fe  Fe41  1  0.247427  0.411706  0.436554  1
  Fe  Fe42  1  0.082505  0.741411  0.445289  1
  Fe  Fe43  1  0.627977  0.906218  0.449662  1
  Fe  Fe44  1  0.463229  0.235875  0.458435  1
  Fe  Fe45  1  0.297899  0.565620  0.467198  1
  Fe  Fe46  1  0.918269  0.071008  0.454044  1
  Fe  Fe47  1  0.752984  0.400742  0.462819  1
  Fe  Fe48  1  0.588126  0.730430  0.471569  1
  Fe  Fe49  1  0.133559  0.895252  0.475942  1
  Fe  Fe50  1  0.968756  0.224926  0.484702  1
  Fe  Fe51  1  0.803496  0.554654  0.493470  1
  Fe  Fe52  1  0.423788  0.060056  0.480318  1
  Fe  Fe53  1  0.258527  0.389784  0.489085  1
  Fe  Fe54  1  0.093725  0.719459  0.497845  1
  Fe  Fe55  1  0.639158  0.884281  0.502219  1
  Fe  Fe56  1  0.474300  0.213969  0.510968  1
  Fe  Fe57  1  0.309015  0.543702  0.519743  1
  Fe  Fe58  1  0.929384  0.049091  0.506589  1
  Fe  Fe59  1  0.764055  0.378835  0.515352  1
  Fe  Fe60  1  0.599307  0.708493  0.524125  1
  Fe  Fe61  1  0.144778  0.873300  0.528498  1
  Fe  Fe62  1  0.979856  0.203004  0.537233  1
  Fe  Fe63  1  0.814454  0.532766  0.546021  1
  Fe  Fe64  1  0.435062  0.038108  0.532861  1
  Fe  Fe65  1  0.269562  0.367888  0.541619  1
  Fe  Fe66  1  0.104869  0.697543  0.550410  1
  Fe  Fe67  1  0.650390  0.862322  0.554776  1
  Fe  Fe68  1  0.485381  0.192025  0.563483  1
  Fe  Fe69  1  0.319746  0.521840  0.572289  1
  Fe  Fe70  1  0.940889  0.027119  0.559123  1
  Fe  Fe71  1  0.775088  0.356956  0.567872  1
  Fe  Fe72  1  0.610441  0.686590  0.576701  1
  Fe  Fe73  1  0.155991  0.851317  0.581082  1
  Fe  Fe74  1  0.990812  0.181049  0.589751  1
  Fe  Fe75  1  0.824822  0.510944  0.598585  1
  Fe  Fe76  1  0.446930  0.016092  0.585410  1
  Fe  Fe77  1  0.280673  0.345970  0.594138  1
  Fe  Fe78  1  0.116111  0.675689  0.603010  1
  Fe  Fe79  1  0.661276  0.840393  0.607350  1
  Fe  Fe80  1  0.495741  0.170041  0.615925  1
  Fe  Fe81  1  0.329294  0.499854  0.624768  1
  Fe  Fe82  1  0.953628  0.005162  0.611610  1
  Fe  Fe83  1  0.786811  0.335113  0.620319  1
  Fe  Fe84  1  0.622099  0.664729  0.629318  1
  Fe  Fe85  1  0.165977  0.829379  0.633805  1
  Fe  Fe86  1  0.999689  0.159159  0.642334  1
  Fe  Fe87  1  0.831722  0.489190  0.651260  1
  Fe  Fe88  1  0.461547  0.994049  0.638066  1
  Fe  Fe89  1  0.293841  0.323774  0.646705  1
  Fe  Fe90  1  0.131186  0.653194  0.655637  1
  Fe  Fe91  1  0.668055  0.818208  0.659811  1
  Fe  Fe92  1  0.498020  0.148444  0.668086  1
  Fe  Fe93  1  0.331280  0.477131  0.676791  1
  Fe  Fe94  1  0.973287  0.984244  0.663730  1
  Fe  Fe95  1  0.806410  0.312879  0.672406  1
  Fe  Fe96  1  0.638411  0.644659  0.682052  1
  Fe  Fe97  1  0.164468  0.809465  0.687546  1
  Fe  Fe98  1  0.997553  0.136799  0.696326  1
  Fe  Fe99  1  0.828345  0.464761  0.705012  1
  Fe  Fe100  1  0.486361  0.972455  0.691984  1
  Fe  Fe101  1  0.318761  0.301056  0.700673  1
  Fe  Fe102  1  0.145583  0.625427  0.709610  1
