# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18302615
_cell_length_b   7.15213735
_cell_length_c   47.91674566
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe90
_cell_volume   2449.33509778
_cell_formula_units_Z   90
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  0.174290  0.567028  0.292145  1
  Fe  Fe2  1  0.729977  0.234189  0.292289  1
  Fe  Fe3  1  0.507654  0.566870  0.292289  1
  Fe  Fe4  1  0.952027  0.901095  0.292103  1
  Fe  Fe5  1  0.063341  0.234030  0.292145  1
  Fe  Fe6  1  0.840775  0.567878  0.292237  1
  Fe  Fe7  1  0.285603  0.899964  0.292103  1
  Fe  Fe8  1  0.396856  0.233181  0.292237  1
  Fe  Fe9  1  0.618815  0.900529  0.292242  1
  Fe  Fe10  1  0.952000  0.401072  0.334643  1
  Fe  Fe11  1  0.508352  0.066395  0.334845  1
  Fe  Fe12  1  0.285631  0.399987  0.334643  1
  Fe  Fe13  1  0.729279  0.734664  0.334845  1
  Fe  Fe14  1  0.841425  0.067354  0.334755  1
  Fe  Fe15  1  0.618815  0.400529  0.334865  1
  Fe  Fe16  1  0.062647  0.734526  0.334564  1
  Fe  Fe17  1  0.174984  0.066533  0.334564  1
  Fe  Fe18  1  0.396205  0.733705  0.334755  1
  Fe  Fe19  1  0.064147  0.232954  0.377236  1
  Fe  Fe20  1  0.285584  0.900337  0.377778  1
  Fe  Fe21  1  0.397636  0.232552  0.377639  1
  Fe  Fe22  1  0.507005  0.567725  0.377823  1
  Fe  Fe23  1  0.618815  0.900529  0.378318  1
  Fe  Fe24  1  0.730626  0.233334  0.377823  1
  Fe  Fe25  1  0.839995  0.568507  0.377639  1
  Fe  Fe26  1  0.952046  0.900722  0.377778  1
  Fe  Fe27  1  0.173484  0.568105  0.377236  1
  Fe  Fe28  1  0.838501  0.064442  0.421082  1
  Fe  Fe29  1  0.065970  0.733258  0.420570  1
  Fe  Fe30  1  0.171661  0.067801  0.420570  1
  Fe  Fe31  1  0.285060  0.402854  0.419573  1
  Fe  Fe32  1  0.399129  0.736617  0.421082  1
  Fe  Fe33  1  0.504356  0.068649  0.421585  1
  Fe  Fe34  1  0.618815  0.400529  0.420540  1
  Fe  Fe35  1  0.733275  0.732410  0.421585  1
  Fe  Fe36  1  0.952571  0.398205  0.419573  1
  Fe  Fe37  1  0.618815  0.900529  0.465229  1
  Fe  Fe38  1  0.870125  0.550334  0.463556  1
  Fe  Fe39  1  0.952653  0.889602  0.464335  1
  Fe  Fe40  1  0.038187  0.227918  0.462874  1
  Fe  Fe41  1  0.199444  0.573141  0.462874  1
  Fe  Fe42  1  0.284978  0.911457  0.464335  1
  Fe  Fe43  1  0.367505  0.250724  0.463556  1
  Fe  Fe44  1  0.534641  0.576091  0.463389  1
  Fe  Fe45  1  0.702990  0.224968  0.463389  1
  Fe  Fe46  1  0.445955  0.819683  0.508762  1
  Fe  Fe47  1  0.768095  0.652062  0.508084  1
  Fe  Fe48  1  0.791676  0.981376  0.508762  1
  Fe  Fe49  1  0.130173  0.066597  0.507312  1
  Fe  Fe50  1  0.118815  0.400529  0.506432  1
  Fe  Fe51  1  0.107458  0.734462  0.507312  1
  Fe  Fe52  1  0.469536  0.148997  0.508084  1
  Fe  Fe53  1  0.442847  0.484551  0.508232  1
  Fe  Fe54  1  0.794783  0.316508  0.508232  1
  Fe  Fe55  1  0.282501  0.620172  0.550532  1
  Fe  Fe56  1  0.618815  0.400529  0.551018  1
  Fe  Fe57  1  0.616289  0.734311  0.552043  1
  Fe  Fe58  1  0.951481  0.847765  0.551069  1
  Fe  Fe59  1  0.955130  0.180887  0.550532  1
  Fe  Fe60  1  0.950562  0.515071  0.550025  1
  Fe  Fe61  1  0.286150  0.953294  0.551069  1
  Fe  Fe62  1  0.287069  0.285988  0.550025  1
  Fe  Fe63  1  0.621342  0.066748  0.552043  1
  Fe  Fe64  1  0.118815  0.400529  0.593257  1
  Fe  Fe65  1  0.450871  0.179300  0.593942  1
  Fe  Fe66  1  0.451628  0.512298  0.593739  1
  Fe  Fe67  1  0.786397  0.955237  0.594370  1
  Fe  Fe68  1  0.786003  0.288761  0.593739  1
  Fe  Fe69  1  0.786759  0.621759  0.593942  1
  Fe  Fe70  1  0.118987  0.733764  0.593823  1
  Fe  Fe71  1  0.118644  0.067295  0.593823  1
  Fe  Fe72  1  0.451234  0.845822  0.594370  1
  Fe  Fe73  1  0.951949  0.177943  0.636802  1
  Fe  Fe74  1  0.284810  0.956681  0.637011  1
  Fe  Fe75  1  0.284671  0.290048  0.636706  1
  Fe  Fe76  1  0.619388  0.733711  0.636926  1
  Fe  Fe77  1  0.618242  0.067348  0.636926  1
  Fe  Fe78  1  0.618815  0.400529  0.636679  1
  Fe  Fe79  1  0.952960  0.511011  0.636706  1
  Fe  Fe80  1  0.952821  0.844377  0.637011  1
  Fe  Fe81  1  0.285682  0.623116  0.636802  1
  Fe  Fe82  1  0.785292  0.956010  0.679398  1
  Fe  Fe83  1  0.119440  0.733733  0.679433  1
  Fe  Fe84  1  0.118190  0.067326  0.679433  1
  Fe  Fe85  1  0.452518  0.511682  0.679235  1
  Fe  Fe86  1  0.452339  0.845049  0.679398  1
  Fe  Fe87  1  0.451405  0.178575  0.679295  1
  Fe  Fe88  1  0.785113  0.289377  0.679235  1
  Fe  Fe89  1  0.786225  0.622484  0.679295  1
  Fe  Fe90  1  0.118815  0.400529  0.679280  1
