# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01274875
_cell_length_b   12.30952341
_cell_length_c   51.36844180
_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   2496.55970456
_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  0.301244  0.024377  0.236563  1
  Fe  Fe2  1  0.139971  0.342472  0.245526  1
  Fe  Fe3  1  0.976901  0.668916  0.254394  1
  Fe  Fe4  1  0.721813  0.179759  0.241148  1
  Fe  Fe5  1  0.558299  0.505630  0.250013  1
  Fe  Fe6  1  0.395516  0.832851  0.258460  1
  Fe  Fe7  1  0.815833  0.995399  0.263765  1
  Fe  Fe8  1  0.647850  0.327901  0.274181  1
  Fe  Fe9  1  0.484127  0.655495  0.283032  1
  Fe  Fe10  1  0.229736  0.164820  0.269787  1
  Fe  Fe11  1  0.065891  0.491620  0.278602  1
  Fe  Fe12  1  0.902892  0.818899  0.287404  1
  Fe  Fe13  1  0.321407  0.983662  0.291623  1
  Fe  Fe14  1  0.155341  0.313886  0.301626  1
  Fe  Fe15  1  0.991416  0.641910  0.310615  1
  Fe  Fe16  1  0.738951  0.147577  0.296556  1
  Fe  Fe17  1  0.573257  0.477921  0.306149  1
  Fe  Fe18  1  0.409570  0.806338  0.315021  1
  Fe  Fe19  1  0.828342  0.970038  0.319653  1
  Fe  Fe20  1  0.663461  0.298754  0.329217  1
  Fe  Fe21  1  0.498716  0.628232  0.338485  1
  Fe  Fe22  1  0.245951  0.134328  0.324456  1
  Fe  Fe23  1  0.080807  0.463824  0.333964  1
  Fe  Fe24  1  0.917025  0.792237  0.342995  1
  Fe  Fe25  1  0.335403  0.956315  0.347557  1
  Fe  Fe26  1  0.170804  0.285002  0.356981  1
  Fe  Fe27  1  1.006230  0.614125  0.366285  1
  Fe  Fe28  1  0.753261  0.120458  0.352252  1
  Fe  Fe29  1  0.588448  0.449546  0.361648  1
  Fe  Fe30  1  0.424333  0.778401  0.370848  1
  Fe  Fe31  1  0.842590  0.942502  0.375441  1
  Fe  Fe32  1  0.678216  0.271075  0.384762  1
  Fe  Fe33  1  0.513731  0.600027  0.394066  1
  Fe  Fe34  1  0.260499  0.106710  0.380090  1
  Fe  Fe35  1  0.095899  0.435583  0.389434  1
  Fe  Fe36  1  0.931731  0.764394  0.398683  1
  Fe  Fe37  1  0.349847  0.928636  0.403291  1
  Fe  Fe38  1  0.185572  0.257221  0.412573  1
  Fe  Fe39  1  1.021161  0.586037  0.421868  1
  Fe  Fe40  1  0.767785  0.092883  0.407923  1
  Fe  Fe41  1  0.603334  0.421619  0.417224  1
  Fe  Fe42  1  0.439130  0.750389  0.426494  1
  Fe  Fe43  1  0.857167  0.914709  0.431119  1
  Fe  Fe44  1  0.692934  0.243346  0.440390  1
  Fe  Fe45  1  0.528563  0.572070  0.449674  1
  Fe  Fe46  1  0.275107  0.079010  0.435749  1
  Fe  Fe47  1  0.110724  0.407710  0.445035  1
  Fe  Fe48  1  0.946503  0.736420  0.454307  1
  Fe  Fe49  1  0.364527  0.900745  0.458934  1
  Fe  Fe50  1  0.200306  0.229454  0.468206  1
  Fe  Fe51  1  1.035923  0.558154  0.477492  1
  Fe  Fe52  1  0.782467  0.065094  0.463567  1
  Fe  Fe53  1  0.618096  0.393819  0.472851  1
  Fe  Fe54  1  0.453863  0.722456  0.482122  1
  Fe  Fe55  1  0.871900  0.886776  0.486747  1
  Fe  Fe56  1  0.707696  0.215545  0.496017  1
  Fe  Fe57  1  0.543245  0.544282  0.505318  1
  Fe  Fe58  1  0.289869  0.051128  0.491373  1
  Fe  Fe59  1  0.125458  0.379943  0.500668  1
  Fe  Fe60  1  0.961183  0.708529  0.509950  1
  Fe  Fe61  1  0.379299  0.872771  0.514558  1
  Fe  Fe62  1  0.215131  0.201581  0.523807  1
  Fe  Fe63  1  1.050531  0.530454  0.533151  1
  Fe  Fe64  1  0.797299  0.037138  0.519175  1
  Fe  Fe65  1  0.632814  0.366090  0.528479  1
  Fe  Fe66  1  0.468440  0.694662  0.537800  1
  Fe  Fe67  1  0.886697  0.858764  0.542393  1
  Fe  Fe68  1  0.722582  0.187619  0.551593  1
  Fe  Fe69  1  0.557769  0.516707  0.560989  1
  Fe  Fe70  1  0.304800  0.023040  0.546956  1
  Fe  Fe71  1  0.140226  0.352162  0.556260  1
  Fe  Fe72  1  0.975627  0.680849  0.565684  1
  Fe  Fe73  1  0.394005  0.844928  0.570246  1
  Fe  Fe74  1  0.230223  0.173340  0.579277  1
  Fe  Fe75  1  0.065079  0.502837  0.588785  1
  Fe  Fe76  1  0.812314  1.008933  0.574756  1
  Fe  Fe77  1  0.647569  0.338411  0.584024  1
  Fe  Fe78  1  0.482688  0.667126  0.593588  1
  Fe  Fe79  1  0.901461  0.830827  0.598220  1
  Fe  Fe80  1  0.737773  0.159244  0.607092  1
  Fe  Fe81  1  0.572079  0.489588  0.616685  1
  Fe  Fe82  1  0.319614  0.995254  0.602626  1
  Fe  Fe83  1  0.155689  0.323278  0.611615  1
  Fe  Fe84  1  0.989623  0.653503  0.621618  1
  Fe  Fe85  1  0.408138  0.818266  0.625837  1
  Fe  Fe86  1  0.245139  0.145545  0.634639  1
  Fe  Fe87  1  0.081294  0.472345  0.643454  1
  Fe  Fe88  1  0.826903  0.981670  0.630209  1
  Fe  Fe89  1  0.663180  0.309264  0.639060  1
  Fe  Fe90  1  0.495197  0.641766  0.649476  1
  Fe  Fe91  1  0.915514  0.804313  0.654781  1
  Fe  Fe92  1  0.752731  0.131535  0.663228  1
  Fe  Fe93  1  0.589217  0.457406  0.672093  1
  Fe  Fe94  1  0.334129  0.968249  0.658847  1
  Fe  Fe95  1  0.171059  0.294692  0.667715  1
  Fe  Fe96  1  1.009786  0.612788  0.676678  1
