# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50221842
_cell_length_b   12.98008262
_cell_length_c   46.54615562
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.97422179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2679.00609404
_cell_formula_units_Z   96
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  0.330315  0.979901  0.282377  1
  Fe  Fe2  1  0.495794  0.309691  0.290814  1
  Fe  Fe3  1  0.662347  0.640029  0.300020  1
  Fe  Fe4  1  0.732712  0.144342  0.286272  1
  Fe  Fe5  1  0.898764  0.474796  0.295381  1
  Fe  Fe6  1  0.068860  0.805743  0.304028  1
  Fe  Fe7  1  0.822873  0.970259  0.308296  1
  Fe  Fe8  1  0.986476  0.300013  0.317248  1
  Fe  Fe9  1  0.152575  0.630148  0.326416  1
  Fe  Fe10  1  0.232298  0.135146  0.312752  1
  Fe  Fe11  1  0.398104  0.465067  0.321817  1
  Fe  Fe12  1  0.564898  0.795197  0.330921  1
  Fe  Fe13  1  0.315400  0.959777  0.336173  1
  Fe  Fe14  1  0.479864  0.289789  0.345170  1
  Fe  Fe15  1  0.644947  0.619577  0.354367  1
  Fe  Fe16  1  0.728557  0.124686  0.340572  1
  Fe  Fe17  1  0.894386  0.454756  0.349725  1
  Fe  Fe18  1  0.059718  0.784243  0.358890  1
  Fe  Fe19  1  0.809260  0.949252  0.363705  1
  Fe  Fe20  1  0.973894  0.279459  0.372926  1
  Fe  Fe21  1  0.139048  0.609293  0.382142  1
  Fe  Fe22  1  0.224095  0.114511  0.368369  1
  Fe  Fe23  1  0.389681  0.444401  0.377519  1
  Fe  Fe24  1  0.554777  0.774261  0.386716  1
  Fe  Fe25  1  0.303485  0.939082  0.391602  1
  Fe  Fe26  1  0.468446  0.269140  0.400804  1
  Fe  Fe27  1  0.633451  0.599040  0.410019  1
  Fe  Fe28  1  0.719326  0.104096  0.396181  1
  Fe  Fe29  1  0.884676  0.434096  0.405390  1
  Fe  Fe30  1  0.049616  0.763919  0.414630  1
  Fe  Fe31  1  0.798158  0.928847  0.419374  1
  Fe  Fe32  1  0.963122  0.258832  0.428626  1
  Fe  Fe33  1  0.128124  0.588750  0.437860  1
  Fe  Fe34  1  0.214350  0.093862  0.424025  1
  Fe  Fe35  1  0.379535  0.423813  0.433232  1
  Fe  Fe36  1  0.544461  0.753697  0.442480  1
  Fe  Fe37  1  0.292913  0.918598  0.447226  1
  Fe  Fe38  1  0.457907  0.248560  0.456480  1
  Fe  Fe39  1  0.622891  0.578481  0.465710  1
  Fe  Fe40  1  0.709265  0.083577  0.451854  1
  Fe  Fe41  1  0.874366  0.413521  0.461083  1
  Fe  Fe42  1  0.039288  0.743415  0.470347  1
  Fe  Fe43  1  0.787741  0.908346  0.475053  1
  Fe  Fe44  1  0.952707  0.238277  0.484320  1
  Fe  Fe45  1  0.117711  0.568203  0.493557  1
  Fe  Fe46  1  0.204144  0.073311  0.479700  1
  Fe  Fe47  1  0.369185  0.403245  0.488929  1
  Fe  Fe48  1  0.534132  0.733161  0.498192  1
  Fe  Fe49  1  0.282575  0.898081  0.502906  1
  Fe  Fe50  1  0.447523  0.227997  0.512169  1
  Fe  Fe51  1  0.612563  0.557931  0.521398  1
  Fe  Fe52  1  0.698996  0.063039  0.507541  1
  Fe  Fe53  1  0.864001  0.392965  0.516778  1
  Fe  Fe54  1  0.028966  0.722896  0.526044  1
  Fe  Fe55  1  0.777419  0.887827  0.530751  1
  Fe  Fe56  1  0.942341  0.217720  0.540015  1
  Fe  Fe57  1  0.107442  0.547665  0.549244  1
  Fe  Fe58  1  0.193816  0.052761  0.535388  1
  Fe  Fe59  1  0.358801  0.382682  0.544618  1
  Fe  Fe60  1  0.523795  0.712644  0.553872  1
  Fe  Fe61  1  0.272246  0.877545  0.558618  1
  Fe  Fe62  1  0.437172  0.207429  0.567866  1
  Fe  Fe63  1  0.602357  0.537380  0.577073  1
  Fe  Fe64  1  0.688583  0.042492  0.563238  1
  Fe  Fe65  1  0.853585  0.372410  0.572472  1
  Fe  Fe66  1  0.018550  0.702395  0.581724  1
  Fe  Fe67  1  0.767092  0.867323  0.586468  1
  Fe  Fe68  1  0.932031  0.197146  0.595708  1
  Fe  Fe69  1  0.097381  0.527146  0.604917  1
  Fe  Fe70  1  0.183256  0.032202  0.591079  1
  Fe  Fe71  1  0.348261  0.362101  0.600294  1
  Fe  Fe72  1  0.513222  0.692159  0.609496  1
  Fe  Fe73  1  0.261930  0.856981  0.614382  1
  Fe  Fe74  1  0.427026  0.186841  0.623579  1
  Fe  Fe75  1  0.592612  0.516731  0.632729  1
  Fe  Fe76  1  0.677659  0.021949  0.618956  1
  Fe  Fe77  1  0.842813  0.351783  0.628172  1
  Fe  Fe78  1  0.007447  0.681990  0.637393  1
  Fe  Fe79  1  0.756989  0.846998  0.642208  1
  Fe  Fe80  1  0.922321  0.176486  0.651373  1
  Fe  Fe81  1  0.088150  0.506556  0.660526  1
  Fe  Fe82  1  0.171760  0.011665  0.646731  1
  Fe  Fe83  1  0.336843  0.341453  0.655928  1
  Fe  Fe84  1  0.501307  0.671465  0.664925  1
  Fe  Fe85  1  0.251809  0.836045  0.670177  1
  Fe  Fe86  1  0.418603  0.166175  0.679281  1
  Fe  Fe87  1  0.584410  0.496096  0.688346  1
  Fe  Fe88  1  0.664132  1.001094  0.674682  1
  Fe  Fe89  1  0.830232  0.331229  0.683850  1
  Fe  Fe90  1  0.993834  0.660983  0.692802  1
  Fe  Fe91  1  0.747847  0.825499  0.697070  1
  Fe  Fe92  1  0.917943  0.156446  0.705717  1
  Fe  Fe93  1  0.083996  0.486900  0.714826  1
  Fe  Fe94  1  0.154360  0.991213  0.701078  1
  Fe  Fe95  1  0.320913  0.321551  0.710284  1
  Fe  Fe96  1  0.486392  0.651340  0.718721  1
