# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21173693
_cell_length_b   8.20959344
_cell_length_c   48.04936877
_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   3173.80310881
_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  0.699300  0.950292  0.301361  1
  Fe  Fe2  1  0.198748  0.448998  0.301330  1
  Fe  Fe3  1  0.116305  0.867471  0.331949  1
  Fe  Fe4  1  0.616324  0.367213  0.332398  1
  Fe  Fe5  1  0.949714  0.699904  0.301362  1
  Fe  Fe6  1  0.448417  0.199331  0.301330  1
  Fe  Fe7  1  0.366658  0.616878  0.332397  1
  Fe  Fe8  1  0.866926  0.116843  0.331944  1
  Fe  Fe9  1  0.657897  0.658428  0.316170  1
  Fe  Fe10  1  0.158339  0.158880  0.316676  1
  Fe  Fe11  1  0.241468  0.734702  0.286877  1
  Fe  Fe12  1  0.734064  0.242120  0.286877  1
  Fe  Fe13  1  0.824721  0.825255  0.347545  1
  Fe  Fe14  1  0.488295  0.488940  0.286625  1
  Fe  Fe15  1  0.407692  0.907816  0.316215  1
  Fe  Fe16  1  0.907281  0.408240  0.316217  1
  Fe  Fe17  1  0.533351  0.783628  0.363130  1
  Fe  Fe18  1  0.032812  0.283807  0.363107  1
  Fe  Fe19  1  0.949460  0.700085  0.394544  1
  Fe  Fe20  1  0.449683  0.199843  0.394549  1
  Fe  Fe21  1  0.783124  0.533857  0.363131  1
  Fe  Fe22  1  0.283307  0.033317  0.363107  1
  Fe  Fe23  1  0.199364  0.450161  0.394549  1
  Fe  Fe24  1  0.699604  0.949939  0.394544  1
  Fe  Fe25  1  0.491431  0.491928  0.379145  1
  Fe  Fe26  1  0.991371  0.991869  0.378848  1
  Fe  Fe27  1  0.074569  0.575586  0.347506  1
  Fe  Fe28  1  0.575054  0.075100  0.347505  1
  Fe  Fe29  1  0.657852  0.658312  0.410221  1
  Fe  Fe30  1  0.324728  0.325261  0.347688  1
  Fe  Fe31  1  0.241061  0.742116  0.378968  1
  Fe  Fe32  1  0.741622  0.241553  0.378966  1
  Fe  Fe33  1  0.365874  0.616547  0.425946  1
  Fe  Fe34  1  0.866085  0.116335  0.425889  1
  Fe  Fe35  1  0.782425  0.532807  0.457212  1
  Fe  Fe36  1  0.282379  0.032830  0.457175  1
  Fe  Fe37  1  0.616103  0.366318  0.425945  1
  Fe  Fe38  1  0.115890  0.866530  0.425889  1
  Fe  Fe39  1  0.032420  0.282788  0.457175  1
  Fe  Fe40  1  0.532397  0.782836  0.457212  1
  Fe  Fe41  1  0.324171  0.324598  0.441515  1
  Fe  Fe42  1  0.824188  0.824617  0.441551  1
  Fe  Fe43  1  0.907717  0.408274  0.410182  1
  Fe  Fe44  1  0.407816  0.908176  0.410182  1
  Fe  Fe45  1  0.490602  0.490996  0.472883  1
  Fe  Fe46  1  0.157771  0.158229  0.410134  1
  Fe  Fe47  1  0.074109  0.574656  0.441537  1
  Fe  Fe48  1  0.574228  0.074537  0.441537  1
  Fe  Fe49  1  0.198795  0.449183  0.488513  1
  Fe  Fe50  1  0.698816  0.949178  0.488537  1
  Fe  Fe51  1  0.615258  0.365542  0.519845  1
  Fe  Fe52  1  0.115206  0.865602  0.519859  1
  Fe  Fe53  1  0.448806  0.199172  0.488513  1
  Fe  Fe54  1  0.948800  0.699195  0.488537  1
  Fe  Fe55  1  0.865258  0.115550  0.519858  1
  Fe  Fe56  1  0.365199  0.615602  0.519845  1
  Fe  Fe57  1  0.157022  0.157383  0.504183  1
  Fe  Fe58  1  0.657026  0.657387  0.504204  1
  Fe  Fe59  1  0.740675  0.240935  0.472880  1
  Fe  Fe60  1  0.240541  0.741070  0.472880  1
  Fe  Fe61  1  0.323420  0.323747  0.535499  1
  Fe  Fe62  1  0.990611  0.991006  0.472876  1
  Fe  Fe63  1  0.907061  0.407353  0.504193  1
  Fe  Fe64  1  0.406993  0.907422  0.504193  1
  Fe  Fe65  1  0.031675  0.281938  0.551191  1
  Fe  Fe66  1  0.531618  0.781992  0.551192  1
  Fe  Fe67  1  0.447964  0.198392  0.582503  1
  Fe  Fe68  1  0.948098  0.698270  0.582513  1
  Fe  Fe69  1  0.281628  0.031985  0.551192  1
  Fe  Fe70  1  0.781680  0.531929  0.551192  1
  Fe  Fe71  1  0.697989  0.948379  0.582514  1
  Fe  Fe72  1  0.198114  0.448242  0.582503  1
  Fe  Fe73  1  0.989862  0.990156  0.566843  1
  Fe  Fe74  1  0.489861  0.490153  0.566792  1
  Fe  Fe75  1  0.573410  0.073773  0.535515  1
  Fe  Fe76  1  0.073444  0.573738  0.535515  1
  Fe  Fe77  1  0.156339  0.156601  0.598206  1
  Fe  Fe78  1  0.823431  0.823760  0.535530  1
  Fe  Fe79  1  0.739891  0.240099  0.566822  1
  Fe  Fe80  1  0.239806  0.740185  0.566823  1
  Fe  Fe81  1  0.864549  0.114616  0.613811  1
  Fe  Fe82  1  0.364536  0.614721  0.613726  1
  Fe  Fe83  1  0.280939  0.031390  0.645232  1
  Fe  Fe84  1  0.780902  0.531211  0.645227  1
  Fe  Fe85  1  0.114372  0.864791  0.613811  1
  Fe  Fe86  1  0.614480  0.364775  0.613726  1
  Fe  Fe87  1  0.531005  0.781116  0.645228  1
  Fe  Fe88  1  0.031178  0.281151  0.645232  1
  Fe  Fe89  1  0.822611  0.822849  0.629482  1
  Fe  Fe90  1  0.322760  0.322993  0.629592  1
  Fe  Fe91  1  0.406213  0.906557  0.598200  1
  Fe  Fe92  1  0.906296  0.406473  0.598200  1
  Fe  Fe93  1  0.988721  0.988909  0.660868  1
  Fe  Fe94  1  0.656284  0.656544  0.598183  1
  Fe  Fe95  1  0.572253  0.073206  0.629499  1
  Fe  Fe96  1  0.072974  0.572482  0.629497  1
  Fe  Fe97  1  0.696663  0.948937  0.676217  1
  Fe  Fe98  1  0.198269  0.447544  0.676504  1
  Fe  Fe99  1  0.116172  0.865436  0.706777  1
  Fe  Fe100  1  0.616335  0.367207  0.706342  1
  Fe  Fe101  1  0.948741  0.696850  0.676211  1
  Fe  Fe102  1  0.447344  0.198470  0.676505  1
  Fe  Fe103  1  0.367098  0.616437  0.706342  1
  Fe  Fe104  1  0.865344  0.116303  0.706778  1
  Fe  Fe105  1  0.657612  0.657779  0.692078  1
  Fe  Fe106  1  0.155847  0.156011  0.691682  1
  Fe  Fe107  1  0.239400  0.739299  0.660595  1
  Fe  Fe108  1  0.739116  0.239583  0.660595  1
  Fe  Fe109  1  0.828455  0.828532  0.720870  1
  Fe  Fe110  1  0.489513  0.489696  0.660614  1
  Fe  Fe111  1  0.405659  0.906510  0.691645  1
  Fe  Fe112  1  0.906346  0.405838  0.691645  1
