# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93150893
_cell_length_b   6.48794576
_cell_length_c   81.46279495
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe117
_cell_volume   2982.86822928
_cell_formula_units_Z   117
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  0.219750  0.516870  0.102012  1
  Fe  Fe2  1  0.697907  0.281954  0.067834  1
  Fe  Fe3  1  0.577918  0.547316  0.089891  1
  Fe  Fe4  1  0.953658  0.570404  0.078250  1
  Fe  Fe5  1  0.313853  0.251257  0.078656  1
  Fe  Fe6  1  0.674618  0.930895  0.079987  1
  Fe  Fe7  1  1.058084  0.946658  0.069455  1
  Fe  Fe8  1  0.950607  0.222853  0.091475  1
  Fe  Fe9  1  0.314756  0.903388  0.092661  1
  Fe  Fe10  1  1.131258  0.439261  0.136348  1
  Fe  Fe11  1  0.585368  0.197454  0.102287  1
  Fe  Fe12  1  0.495364  0.465942  0.124817  1
  Fe  Fe13  1  0.855640  0.493869  0.113102  1
  Fe  Fe14  1  0.223132  0.171019  0.114182  1
  Fe  Fe15  1  0.588319  0.847096  0.114785  1
  Fe  Fe16  1  0.949035  0.871386  0.103035  1
  Fe  Fe17  1  0.859090  0.142730  0.125467  1
  Fe  Fe18  1  0.223089  0.819389  0.126216  1
  Fe  Fe19  1  1.043164  0.357210  0.170884  1
  Fe  Fe20  1  0.496472  1.115908  0.137046  1
  Fe  Fe21  1  0.406089  0.384521  0.159365  1
  Fe  Fe22  1  0.769077  0.411650  0.147841  1
  Fe  Fe23  1  1.133072  1.088620  0.148530  1
  Fe  Fe24  1  0.497126  0.765241  0.149180  1
  Fe  Fe25  1  0.860344  0.792498  0.137699  1
  Fe  Fe26  1  0.770183  1.061294  0.160034  1
  Fe  Fe27  1  1.134054  0.738005  0.160684  1
  Fe  Fe28  1  0.954312  0.275167  0.205402  1
  Fe  Fe29  1  0.407112  1.033997  0.171533  1
  Fe  Fe30  1  0.317289  0.302521  0.193896  1
  Fe  Fe31  1  0.680225  0.329866  0.182387  1
  Fe  Fe32  1  1.044127  1.006652  0.183038  1
  Fe  Fe33  1  0.407969  0.683374  0.183673  1
  Fe  Fe34  1  0.770961  0.710694  0.172174  1
  Fe  Fe35  1  0.681129  0.979295  0.194537  1
  Fe  Fe36  1  1.044947  0.656033  0.195173  1
  Fe  Fe37  1  0.865405  0.193052  0.239914  1
  Fe  Fe38  1  0.318147  0.951934  0.206040  1
  Fe  Fe39  1  0.228379  0.220426  0.228410  1
  Fe  Fe40  1  0.591351  0.247796  0.216906  1
  Fe  Fe41  1  0.955161  0.924566  0.217542  1
  Fe  Fe42  1  0.318960  0.601317  0.218175  1
  Fe  Fe43  1  0.681949  0.628681  0.206674  1
  Fe  Fe44  1  0.592181  0.897193  0.229045  1
  Fe  Fe45  1  0.955973  0.573950  0.229677  1
  Fe  Fe46  1  0.776479  1.110920  0.274423  1
  Fe  Fe47  1  0.229201  0.869819  0.240547  1
  Fe  Fe48  1  1.139455  0.138298  0.262920  1
  Fe  Fe49  1  0.502431  0.165676  0.251417  1
  Fe  Fe50  1  0.866222  0.842442  0.252049  1
  Fe  Fe51  1  0.230009  0.519203  0.252681  1
  Fe  Fe52  1  0.592990  0.546578  0.241179  1
  Fe  Fe53  1  0.503244  0.815064  0.263552  1
  Fe  Fe54  1  0.867029  0.491827  0.264183  1
  Fe  Fe55  1  0.687550  1.028781  0.308931  1
  Fe  Fe56  1  0.140266  0.787685  0.275054  1
  Fe  Fe57  1  1.050526  1.056161  0.297428  1
  Fe  Fe58  1  0.413503  1.083541  0.285925  1
  Fe  Fe59  1  0.777288  0.760306  0.286557  1
  Fe  Fe60  1  0.141071  0.437070  0.287188  1
  Fe  Fe61  1  0.504050  0.464449  0.275685  1
  Fe  Fe62  1  0.414311  0.732926  0.298059  1
  Fe  Fe63  1  0.778093  0.409691  0.298690  1
  Fe  Fe64  1  0.598619  0.946639  0.343438  1
  Fe  Fe65  1  1.051333  0.705547  0.309562  1
  Fe  Fe66  1  0.961597  0.974020  0.331936  1
  Fe  Fe67  1  0.324573  1.001401  0.320433  1
  Fe  Fe68  1  0.688357  0.678166  0.321064  1
  Fe  Fe69  1  1.052137  0.354931  0.321695  1
  Fe  Fe70  1  0.415115  0.382311  0.310192  1
  Fe  Fe71  1  0.325380  0.650786  0.332567  1
  Fe  Fe72  1  0.689159  0.327551  0.333197  1
  Fe  Fe73  1  0.509708  0.864494  0.377947  1
  Fe  Fe74  1  0.962404  0.623404  0.344069  1
  Fe  Fe75  1  0.872666  0.891876  0.366443  1
  Fe  Fe76  1  0.235647  0.919259  0.354941  1
  Fe  Fe77  1  0.599429  0.596024  0.355572  1
  Fe  Fe78  1  0.963201  0.272791  0.356202  1
  Fe  Fe79  1  0.326178  0.300170  0.344700  1
  Fe  Fe80  1  0.236455  0.568640  0.367075  1
  Fe  Fe81  1  0.600211  0.245406  0.367704  1
  Fe  Fe82  1  0.420783  0.782305  0.412448  1
  Fe  Fe83  1  0.873484  0.541263  0.378578  1
  Fe  Fe84  1  0.783797  0.809742  0.400954  1
  Fe  Fe85  1  0.146717  0.837112  0.389447  1
  Fe  Fe86  1  0.510516  0.513861  0.390080  1
  Fe  Fe87  1  0.874206  0.190639  0.390706  1
  Fe  Fe88  1  0.237239  0.218030  0.379207  1
  Fe  Fe89  1  0.147562  0.486506  0.401586  1
  Fe  Fe90  1  0.511266  0.163259  0.402214  1
  Fe  Fe91  1  0.332604  0.700151  0.446987  1
  Fe  Fe92  1  0.784599  0.459076  0.413085  1
  Fe  Fe93  1  0.694837  0.727537  0.435438  1
  Fe  Fe94  1  1.058022  0.755052  0.423961  1
  Fe  Fe95  1  0.421698  0.431671  0.424601  1
  Fe  Fe96  1  0.785234  1.108533  0.425233  1
  Fe  Fe97  1  0.148096  0.135866  0.413701  1
  Fe  Fe98  1  1.058726  0.404307  0.436088  1
  Fe  Fe99  1  0.421478  1.080943  0.436682  1
  Fe  Fe100  1  0.246018  0.615751  0.481405  1
  Fe  Fe101  1  0.696164  0.377179  0.447628  1
  Fe  Fe102  1  0.606600  0.646985  0.470051  1
  Fe  Fe103  1  0.969510  0.672971  0.458373  1
  Fe  Fe104  1  0.332557  0.348557  0.459091  1
  Fe  Fe105  1  0.692535  1.025509  0.459544  1
  Fe  Fe106  1  1.059632  1.053987  0.448268  1
  Fe  Fe107  1  0.971848  0.323021  0.470758  1
  Fe  Fe108  1  0.334368  0.997498  0.471660  1
  Fe  Fe109  1  1.139276  0.533082  0.515410  1
  Fe  Fe110  1  0.608736  0.294827  0.481700  1
  Fe  Fe111  1  0.524356  0.550943  0.504516  1
  Fe  Fe112  1  0.882924  0.598970  0.492385  1
  Fe  Fe113  1  0.247039  0.262840  0.493969  1
  Fe  Fe114  1  0.603719  0.950013  0.495585  1
  Fe  Fe115  1  0.963726  0.973720  0.481670  1
  Fe  Fe116  1  0.879335  0.233700  0.505459  1
  Fe  Fe117  1  0.206696  0.883737  0.504937  1
