# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95093956
_cell_length_b   7.94438943
_cell_length_c   46.50284441
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe112
_cell_volume   2878.02201215
_cell_formula_units_Z   112
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  0.708409  0.963690  0.300623  1
  Fe  Fe2  1  0.207595  0.456990  0.300685  1
  Fe  Fe3  1  0.116878  0.868424  0.332838  1
  Fe  Fe4  1  0.620111  0.368152  0.332363  1
  Fe  Fe5  1  0.955690  0.708924  0.300676  1
  Fe  Fe6  1  0.462319  0.209708  0.300639  1
  Fe  Fe7  1  0.367180  0.618148  0.332840  1
  Fe  Fe8  1  0.866871  0.121385  0.332357  1
  Fe  Fe9  1  0.659915  0.671104  0.316427  1
  Fe  Fe10  1  0.169792  0.161220  0.316439  1
  Fe  Fe11  1  0.250690  0.752028  0.286126  1
  Fe  Fe12  1  0.572832  0.074049  0.348512  1
  Fe  Fe13  1  0.001972  0.002997  0.286665  1
  Fe  Fe14  1  0.501649  0.503257  0.286668  1
  Fe  Fe15  1  0.412965  0.914258  0.315936  1
  Fe  Fe16  1  0.905212  0.406608  0.313392  1
  Fe  Fe17  1  0.533477  0.783889  0.363412  1
  Fe  Fe18  1  0.033855  0.286810  0.362114  1
  Fe  Fe19  1  0.949779  0.700711  0.394059  1
  Fe  Fe20  1  0.449611  0.201319  0.394844  1
  Fe  Fe21  1  0.785654  0.535064  0.362116  1
  Fe  Fe22  1  0.282778  0.034617  0.363409  1
  Fe  Fe23  1  0.199633  0.450843  0.394060  1
  Fe  Fe24  1  0.700294  0.950628  0.394836  1
  Fe  Fe25  1  0.493945  0.492235  0.379254  1
  Fe  Fe26  1  0.991151  0.994999  0.379241  1
  Fe  Fe27  1  0.073377  0.574659  0.346433  1
  Fe  Fe28  1  0.407913  0.908894  0.410314  1
  Fe  Fe29  1  0.825598  0.831013  0.347320  1
  Fe  Fe30  1  0.329829  0.326810  0.347337  1
  Fe  Fe31  1  0.240724  0.741816  0.379171  1
  Fe  Fe32  1  0.741901  0.242996  0.379112  1
  Fe  Fe33  1  0.366471  0.616703  0.425913  1
  Fe  Fe34  1  0.865726  0.117496  0.426184  1
  Fe  Fe35  1  0.782830  0.532874  0.457167  1
  Fe  Fe36  1  0.282066  0.033602  0.457213  1
  Fe  Fe37  1  0.616595  0.366639  0.426193  1
  Fe  Fe38  1  0.115773  0.867395  0.425908  1
  Fe  Fe39  1  0.032038  0.283655  0.457160  1
  Fe  Fe40  1  0.532779  0.782892  0.457219  1
  Fe  Fe41  1  0.323848  0.325557  0.441509  1
  Fe  Fe42  1  0.824681  0.824730  0.441511  1
  Fe  Fe43  1  0.908068  0.409091  0.409756  1
  Fe  Fe44  1  0.240528  0.741304  0.472814  1
  Fe  Fe45  1  0.659335  0.658138  0.410095  1
  Fe  Fe46  1  0.157131  0.160319  0.410086  1
  Fe  Fe47  1  0.074169  0.575071  0.441221  1
  Fe  Fe48  1  0.574152  0.075000  0.441736  1
  Fe  Fe49  1  0.198504  0.449546  0.488431  1
  Fe  Fe50  1  0.698790  0.949203  0.488621  1
  Fe  Fe51  1  0.615086  0.365458  0.520033  1
  Fe  Fe52  1  0.114849  0.865760  0.519828  1
  Fe  Fe53  1  0.448503  0.199489  0.488618  1
  Fe  Fe54  1  0.948825  0.699229  0.488434  1
  Fe  Fe55  1  0.864869  0.115675  0.520031  1
  Fe  Fe56  1  0.365148  0.615465  0.519830  1
  Fe  Fe57  1  0.156579  0.157810  0.504262  1
  Fe  Fe58  1  0.657157  0.657238  0.504270  1
  Fe  Fe59  1  0.740506  0.241247  0.473130  1
  Fe  Fe60  1  0.073052  0.573611  0.535407  1
  Fe  Fe61  1  0.490694  0.491227  0.472974  1
  Fe  Fe62  1  0.990466  0.991453  0.472969  1
  Fe  Fe63  1  0.906821  0.407474  0.504276  1
  Fe  Fe64  1  0.406820  0.907479  0.504258  1
  Fe  Fe65  1  0.030956  0.282050  0.551379  1
  Fe  Fe66  1  0.531659  0.781406  0.551311  1
  Fe  Fe67  1  0.447024  0.198310  0.582659  1
  Fe  Fe68  1  0.947885  0.697407  0.582466  1
  Fe  Fe69  1  0.280908  0.032145  0.551305  1
  Fe  Fe70  1  0.781574  0.531435  0.551384  1
  Fe  Fe71  1  0.697940  0.947408  0.582667  1
  Fe  Fe72  1  0.197014  0.448267  0.582461  1
  Fe  Fe73  1  0.989107  0.990295  0.566911  1
  Fe  Fe74  1  0.489854  0.489551  0.566910  1
  Fe  Fe75  1  0.573057  0.073590  0.535678  1
  Fe  Fe76  1  0.905540  0.405834  0.598687  1
  Fe  Fe77  1  0.322957  0.323831  0.535548  1
  Fe  Fe78  1  0.823286  0.823506  0.535554  1
  Fe  Fe79  1  0.739353  0.239770  0.567130  1
  Fe  Fe80  1  0.239400  0.739865  0.566584  1
  Fe  Fe81  1  0.863487  0.114395  0.614182  1
  Fe  Fe82  1  0.363759  0.614009  0.613380  1
  Fe  Fe83  1  0.279673  0.031419  0.645196  1
  Fe  Fe84  1  0.779948  0.529300  0.646292  1
  Fe  Fe85  1  0.113713  0.864055  0.613383  1
  Fe  Fe86  1  0.614133  0.363741  0.614175  1
  Fe  Fe87  1  0.531262  0.779890  0.645192  1
  Fe  Fe88  1  0.029179  0.280106  0.646291  1
  Fe  Fe89  1  0.823945  0.820781  0.629651  1
  Fe  Fe90  1  0.320558  0.324136  0.629641  1
  Fe  Fe91  1  0.405531  0.905876  0.598175  1
  Fe  Fe92  1  0.735344  0.235444  0.661597  1
  Fe  Fe93  1  0.154824  0.157051  0.598506  1
  Fe  Fe94  1  0.656752  0.655144  0.598511  1
  Fe  Fe95  1  0.571509  0.071752  0.629434  1
  Fe  Fe96  1  0.070643  0.570868  0.629746  1
  Fe  Fe97  1  0.697972  0.942613  0.675930  1
  Fe  Fe98  1  0.192760  0.444548  0.677101  1
  Fe  Fe99  1  0.105574  0.853429  0.707254  1
  Fe  Fe100  1  0.601693  0.356258  0.707619  1
  Fe  Fe101  1  0.944487  0.692811  0.677107  1
  Fe  Fe102  1  0.442525  0.198050  0.675923  1
  Fe  Fe103  1  0.353467  0.605545  0.707247  1
  Fe  Fe104  1  0.856257  0.101659  0.707630  1
  Fe  Fe105  1  0.647454  0.656765  0.693467  1
  Fe  Fe106  1  0.156749  0.147498  0.693481  1
  Fe  Fe107  1  0.237089  0.737217  0.659625  1
  Fe  Fe108  1  0.560597  0.060688  0.720955  1
  Fe  Fe109  1  0.991904  0.989203  0.660454  1
  Fe  Fe110  1  0.489127  0.491962  0.660440  1
  Fe  Fe111  1  0.396390  0.896437  0.691155  1
  Fe  Fe112  1  0.897770  0.397789  0.692710  1
