# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01080975
_cell_length_b   12.30258416
_cell_length_c   51.41225998
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.71307684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2496.07401796
_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  0.301306  0.024763  0.236227  1
  Fe  Fe2  1  0.139985  0.342923  0.245186  1
  Fe  Fe3  1  0.976927  0.669355  0.254054  1
  Fe  Fe4  1  0.721832  0.180191  0.240808  1
  Fe  Fe5  1  0.558317  0.506078  0.249674  1
  Fe  Fe6  1  0.395561  0.833262  0.258122  1
  Fe  Fe7  1  0.815888  0.995795  0.263427  1
  Fe  Fe8  1  0.647886  0.328312  0.273838  1
  Fe  Fe9  1  0.484173  0.655898  0.282691  1
  Fe  Fe10  1  0.229773  0.165229  0.269442  1
  Fe  Fe11  1  0.065929  0.492032  0.278260  1
  Fe  Fe12  1  0.902947  0.819291  0.287064  1
  Fe  Fe13  1  0.321464  0.984055  0.291277  1
  Fe  Fe14  1  0.155392  0.314276  0.301275  1
  Fe  Fe15  1  0.991474  0.642292  0.310266  1
  Fe  Fe16  1  0.739003  0.147966  0.296206  1
  Fe  Fe17  1  0.573312  0.478305  0.305799  1
  Fe  Fe18  1  0.409629  0.806722  0.314671  1
  Fe  Fe19  1  0.828406  0.970418  0.319300  1
  Fe  Fe20  1  0.663525  0.299123  0.328860  1
  Fe  Fe21  1  0.498784  0.628596  0.338128  1
  Fe  Fe22  1  0.246013  0.134704  0.324101  1
  Fe  Fe23  1  0.080873  0.464190  0.333607  1
  Fe  Fe24  1  0.917096  0.792601  0.342637  1
  Fe  Fe25  1  0.335477  0.956678  0.347197  1
  Fe  Fe26  1  0.170879  0.285355  0.356618  1
  Fe  Fe27  1  1.006308  0.614471  0.365920  1
  Fe  Fe28  1  0.753335  0.120816  0.351890  1
  Fe  Fe29  1  0.588525  0.449895  0.361283  1
  Fe  Fe30  1  0.424414  0.778747  0.370482  1
  Fe  Fe31  1  0.842674  0.942846  0.375074  1
  Fe  Fe32  1  0.678303  0.271411  0.384391  1
  Fe  Fe33  1  0.513821  0.600357  0.393693  1
  Fe  Fe34  1  0.260584  0.107051  0.379721  1
  Fe  Fe35  1  0.095987  0.435916  0.389062  1
  Fe  Fe36  1  0.931823  0.764722  0.398309  1
  Fe  Fe37  1  0.349942  0.928961  0.402916  1
  Fe  Fe38  1  0.185670  0.257540  0.412195  1
  Fe  Fe39  1  1.021261  0.586350  0.421488  1
  Fe  Fe40  1  0.767882  0.093205  0.407546  1
  Fe  Fe41  1  0.603432  0.421935  0.416845  1
  Fe  Fe42  1  0.439232  0.750699  0.426113  1
  Fe  Fe43  1  0.857273  0.915016  0.430737  1
  Fe  Fe44  1  0.693043  0.243647  0.440005  1
  Fe  Fe45  1  0.528674  0.572366  0.449287  1
  Fe  Fe46  1  0.275215  0.079315  0.435366  1
  Fe  Fe47  1  0.110833  0.408009  0.444648  1
  Fe  Fe48  1  0.946616  0.736713  0.453919  1
  Fe  Fe49  1  0.364643  0.901035  0.458544  1
  Fe  Fe50  1  0.200426  0.229738  0.467814  1
  Fe  Fe51  1  1.036045  0.558432  0.477097  1
  Fe  Fe52  1  0.782585  0.065381  0.463176  1
  Fe  Fe53  1  0.618217  0.394100  0.472458  1
  Fe  Fe54  1  0.453986  0.722731  0.481726  1
  Fe  Fe55  1  0.872027  0.887048  0.486350  1
  Fe  Fe56  1  0.707827  0.215812  0.495618  1
  Fe  Fe57  1  0.543378  0.544542  0.504916  1
  Fe  Fe58  1  0.289998  0.051397  0.490975  1
  Fe  Fe59  1  0.125589  0.380207  0.500268  1
  Fe  Fe60  1  0.961317  0.708786  0.509547  1
  Fe  Fe61  1  0.379436  0.873025  0.514153  1
  Fe  Fe62  1  0.215272  0.201831  0.523400  1
  Fe  Fe63  1  1.050675  0.530696  0.532742  1
  Fe  Fe64  1  0.797439  0.037390  0.518770  1
  Fe  Fe65  1  0.632957  0.366336  0.528071  1
  Fe  Fe66  1  0.468585  0.694901  0.537389  1
  Fe  Fe67  1  0.886845  0.859000  0.541981  1
  Fe  Fe68  1  0.722734  0.187852  0.551180  1
  Fe  Fe69  1  0.557924  0.516931  0.560573  1
  Fe  Fe70  1  0.304951  0.023276  0.546543  1
  Fe  Fe71  1  0.140380  0.352392  0.555845  1
  Fe  Fe72  1  0.975782  0.681069  0.565266  1
  Fe  Fe73  1  0.394163  0.845147  0.569826  1
  Fe  Fe74  1  0.230386  0.173557  0.578856  1
  Fe  Fe75  1  0.065246  0.503044  0.588362  1
  Fe  Fe76  1  0.812475  1.009151  0.574335  1
  Fe  Fe77  1  0.647734  0.338624  0.583603  1
  Fe  Fe78  1  0.482853  0.667329  0.593162  1
  Fe  Fe79  1  0.901630  0.831025  0.597792  1
  Fe  Fe80  1  0.737948  0.159442  0.606663  1
  Fe  Fe81  1  0.572257  0.489781  0.616256  1
  Fe  Fe82  1  0.319785  0.995455  0.602197  1
  Fe  Fe83  1  0.155868  0.323471  0.611188  1
  Fe  Fe84  1  0.989795  0.653692  0.621185  1
  Fe  Fe85  1  0.408313  0.818456  0.625399  1
  Fe  Fe86  1  0.245330  0.145715  0.634202  1
  Fe  Fe87  1  0.081486  0.472518  0.643021  1
  Fe  Fe88  1  0.827087  0.981849  0.629771  1
  Fe  Fe89  1  0.663373  0.309435  0.638625  1
  Fe  Fe90  1  0.495372  0.641952  0.649036  1
  Fe  Fe91  1  0.915698  0.804485  0.654341  1
  Fe  Fe92  1  0.752943  0.131669  0.662789  1
  Fe  Fe93  1  0.589428  0.457556  0.671655  1
  Fe  Fe94  1  0.334333  0.968392  0.658409  1
  Fe  Fe95  1  0.171275  0.294825  0.667276  1
  Fe  Fe96  1  1.009954  0.612984  0.676235  1
