# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82260343
_cell_length_b   7.08188756
_cell_length_c   70.72143524
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2221.80689125
_cell_formula_units_Z   84
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  0.753778  0.866083  0.128118  1
  Fe  Fe2  1  0.253778  0.866083  0.128118  1
  Fe  Fe3  1  0.312853  0.227179  0.119212  1
  Fe  Fe4  1  0.722303  0.568305  0.108460  1
  Fe  Fe5  1  0.812853  0.227179  0.119212  1
  Fe  Fe6  1  0.222303  0.568305  0.108460  1
  Fe  Fe7  1  0.605178  0.802493  0.161040  1
  Fe  Fe8  1  1.105178  0.802493  0.161040  1
  Fe  Fe9  1  1.022294  0.152486  0.149861  1
  Fe  Fe10  1  0.333335  0.512379  0.140490  1
  Fe  Fe11  1  0.522294  0.152486  0.149861  1
  Fe  Fe12  1  0.833335  0.512379  0.140490  1
  Fe  Fe13  1  0.315280  0.729634  0.191947  1
  Fe  Fe14  1  0.815280  0.729634  0.191947  1
  Fe  Fe15  1  0.625275  0.088935  0.182255  1
  Fe  Fe16  1  1.044943  0.441007  0.170958  1
  Fe  Fe17  1  1.125275  0.088935  0.182255  1
  Fe  Fe18  1  0.544943  0.441007  0.170958  1
  Fe  Fe19  1  0.911619  0.663284  0.224418  1
  Fe  Fe20  1  0.411619  0.663284  0.224418  1
  Fe  Fe21  1  0.337174  1.016988  0.212990  1
  Fe  Fe22  1  0.894407  0.376162  0.203544  1
  Fe  Fe23  1  0.837174  1.016988  0.212990  1
  Fe  Fe24  1  0.394407  0.376162  0.203544  1
  Fe  Fe25  1  0.608479  0.592681  0.255456  1
  Fe  Fe26  1  1.108479  0.592681  0.255456  1
  Fe  Fe27  1  1.187209  0.948761  0.245523  1
  Fe  Fe28  1  0.607935  0.304500  0.234298  1
  Fe  Fe29  1  0.687209  0.948761  0.245523  1
  Fe  Fe30  1  1.107935  0.304500  0.234298  1
  Fe  Fe31  1  0.313544  0.529695  0.286486  1
  Fe  Fe32  1  0.813544  0.529695  0.286486  1
  Fe  Fe33  1  0.892223  0.885699  0.276536  1
  Fe  Fe34  1  0.250430  0.239216  0.266011  1
  Fe  Fe35  1  0.392223  0.885699  0.276536  1
  Fe  Fe36  1  0.750430  0.239216  0.266011  1
  Fe  Fe37  1  1.163685  0.460982  0.319011  1
  Fe  Fe38  1  0.663685  0.460982  0.319011  1
  Fe  Fe39  1  0.588710  0.815380  0.307566  1
  Fe  Fe40  1  0.892989  0.173725  0.297721  1
  Fe  Fe41  1  1.088710  0.815380  0.307566  1
  Fe  Fe42  1  0.392989  0.173725  0.297721  1
  Fe  Fe43  1  0.878214  0.389667  0.349820  1
  Fe  Fe44  1  0.378214  0.389667  0.349820  1
  Fe  Fe45  1  1.182493  0.748013  0.339975  1
  Fe  Fe46  1  0.607517  0.102411  0.328530  1
  Fe  Fe47  1  0.682493  0.748013  0.339975  1
  Fe  Fe48  1  1.107517  0.102411  0.328530  1
  Fe  Fe49  1  0.520773  0.324177  0.381530  1
  Fe  Fe50  1  1.020773  0.324177  0.381530  1
  Fe  Fe51  1  0.878980  0.677694  0.371005  1
  Fe  Fe52  1  0.457658  1.033697  0.361055  1
  Fe  Fe53  1  0.378980  0.677694  0.371005  1
  Fe  Fe54  1  0.957658  1.033697  0.361055  1
  Fe  Fe55  1  1.163268  0.258892  0.413243  1
  Fe  Fe56  1  0.663268  0.258892  0.413243  1
  Fe  Fe57  1  0.583994  0.614632  0.402018  1
  Fe  Fe58  1  1.162724  0.970712  0.392085  1
  Fe  Fe59  1  1.083994  0.614632  0.402018  1
  Fe  Fe60  1  0.662724  0.970712  0.392085  1
  Fe  Fe61  1  0.876796  0.187231  0.443997  1
  Fe  Fe62  1  0.376796  0.187231  0.443997  1
  Fe  Fe63  1  0.434028  0.546405  0.434551  1
  Fe  Fe64  1  0.859584  0.900109  0.423123  1
  Fe  Fe65  1  0.934028  0.546405  0.434551  1
  Fe  Fe66  1  0.359584  0.900109  0.423123  1
  Fe  Fe67  1  0.726259  0.122386  0.476583  1
  Fe  Fe68  1  0.226259  0.122386  0.476583  1
  Fe  Fe69  1  1.145928  0.474458  0.465286  1
  Fe  Fe70  1  0.455923  0.833759  0.455594  1
  Fe  Fe71  1  0.645928  0.474458  0.465286  1
  Fe  Fe72  1  0.955923  0.833759  0.455594  1
  Fe  Fe73  1  0.437868  1.051014  0.507051  1
  Fe  Fe74  1  0.937868  1.051014  0.507051  1
  Fe  Fe75  1  0.748908  0.410907  0.497680  1
  Fe  Fe76  1  1.166024  0.760900  0.486501  1
  Fe  Fe77  1  0.248908  0.410907  0.497680  1
  Fe  Fe78  1  0.666024  0.760900  0.486501  1
  Fe  Fe79  1  1.048899  0.995088  0.539081  1
  Fe  Fe80  1  0.548899  0.995088  0.539081  1
  Fe  Fe81  1  0.458349  0.336214  0.528329  1
  Fe  Fe82  1  1.017424  0.697310  0.519423  1
  Fe  Fe83  1  0.958349  0.336214  0.528329  1
  Fe  Fe84  1  0.517424  0.697310  0.519423  1
