# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93155058
_cell_length_b   6.48796916
_cell_length_c   81.46279493
_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   2982.89993172
_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  0.219741  0.516862  0.102012  1
  Fe  Fe2  1  0.697897  0.281946  0.067835  1
  Fe  Fe3  1  0.577908  0.547308  0.089892  1
  Fe  Fe4  1  0.953647  0.570396  0.078251  1
  Fe  Fe5  1  0.313844  0.251249  0.078657  1
  Fe  Fe6  1  0.674609  0.930887  0.079988  1
  Fe  Fe7  1  1.058073  0.946651  0.069456  1
  Fe  Fe8  1  0.950598  0.222846  0.091475  1
  Fe  Fe9  1  0.314748  0.903381  0.092662  1
  Fe  Fe10  1  1.131249  0.439254  0.136349  1
  Fe  Fe11  1  0.585359  0.197447  0.102288  1
  Fe  Fe12  1  0.495355  0.465935  0.124818  1
  Fe  Fe13  1  0.855630  0.493862  0.113103  1
  Fe  Fe14  1  0.223124  0.171012  0.114183  1
  Fe  Fe15  1  0.588312  0.847090  0.114786  1
  Fe  Fe16  1  0.949027  0.871380  0.103035  1
  Fe  Fe17  1  0.859081  0.142723  0.125468  1
  Fe  Fe18  1  0.223081  0.819383  0.126216  1
  Fe  Fe19  1  1.043156  0.357204  0.170884  1
  Fe  Fe20  1  0.496464  1.115902  0.137047  1
  Fe  Fe21  1  0.406081  0.384515  0.159366  1
  Fe  Fe22  1  0.769068  0.411644  0.147842  1
  Fe  Fe23  1  1.133064  1.088614  0.148531  1
  Fe  Fe24  1  0.497120  0.765235  0.149181  1
  Fe  Fe25  1  0.860337  0.792492  0.137700  1
  Fe  Fe26  1  0.770176  1.061288  0.160035  1
  Fe  Fe27  1  1.134047  0.737999  0.160684  1
  Fe  Fe28  1  0.954305  0.275161  0.205402  1
  Fe  Fe29  1  0.407104  1.033992  0.171533  1
  Fe  Fe30  1  0.317282  0.302515  0.193897  1
  Fe  Fe31  1  0.680217  0.329861  0.182388  1
  Fe  Fe32  1  1.044120  1.006647  0.183038  1
  Fe  Fe33  1  0.407963  0.683369  0.183674  1
  Fe  Fe34  1  0.770955  0.710688  0.172174  1
  Fe  Fe35  1  0.681123  0.979290  0.194538  1
  Fe  Fe36  1  1.044941  0.656028  0.195174  1
  Fe  Fe37  1  0.865399  0.193048  0.239914  1
  Fe  Fe38  1  0.318141  0.951929  0.206041  1
  Fe  Fe39  1  0.228372  0.220421  0.228411  1
  Fe  Fe40  1  0.591344  0.247791  0.216907  1
  Fe  Fe41  1  0.955155  0.924561  0.217543  1
  Fe  Fe42  1  0.318955  0.601313  0.218175  1
  Fe  Fe43  1  0.681944  0.628676  0.206674  1
  Fe  Fe44  1  0.592175  0.897189  0.229045  1
  Fe  Fe45  1  0.955968  0.573946  0.229677  1
  Fe  Fe46  1  0.776474  1.110916  0.274423  1
  Fe  Fe47  1  0.229195  0.869814  0.240547  1
  Fe  Fe48  1  1.139450  0.138294  0.262920  1
  Fe  Fe49  1  0.502425  0.165672  0.251417  1
  Fe  Fe50  1  0.866217  0.842438  0.252049  1
  Fe  Fe51  1  0.230005  0.519199  0.252681  1
  Fe  Fe52  1  0.592985  0.546574  0.241179  1
  Fe  Fe53  1  0.503239  0.815060  0.263552  1
  Fe  Fe54  1  0.867025  0.491823  0.264183  1
  Fe  Fe55  1  0.687545  1.028778  0.308931  1
  Fe  Fe56  1  0.140261  0.787682  0.275054  1
  Fe  Fe57  1  1.050521  1.056158  0.297428  1
  Fe  Fe58  1  0.413498  1.083537  0.285925  1
  Fe  Fe59  1  0.777284  0.760303  0.286557  1
  Fe  Fe60  1  0.141068  0.437067  0.287188  1
  Fe  Fe61  1  0.504046  0.464446  0.275685  1
  Fe  Fe62  1  0.414307  0.732923  0.298059  1
  Fe  Fe63  1  0.778090  0.409688  0.298690  1
  Fe  Fe64  1  0.598615  0.946637  0.343438  1
  Fe  Fe65  1  1.051330  0.705544  0.309562  1
  Fe  Fe66  1  0.961593  0.974018  0.331936  1
  Fe  Fe67  1  0.324568  1.001398  0.320433  1
  Fe  Fe68  1  0.688353  0.678164  0.321064  1
  Fe  Fe69  1  1.052134  0.354929  0.321695  1
  Fe  Fe70  1  0.415113  0.382309  0.310192  1
  Fe  Fe71  1  0.325377  0.650784  0.332567  1
  Fe  Fe72  1  0.689157  0.327549  0.333197  1
  Fe  Fe73  1  0.509705  0.864492  0.377947  1
  Fe  Fe74  1  0.962401  0.623402  0.344069  1
  Fe  Fe75  1  0.872662  0.891874  0.366443  1
  Fe  Fe76  1  0.235644  0.919257  0.354941  1
  Fe  Fe77  1  0.599426  0.596022  0.355572  1
  Fe  Fe78  1  0.963199  0.272789  0.356202  1
  Fe  Fe79  1  0.326176  0.300168  0.344699  1
  Fe  Fe80  1  0.236453  0.568638  0.367074  1
  Fe  Fe81  1  0.600210  0.245405  0.367703  1
  Fe  Fe82  1  0.420781  0.782305  0.412447  1
  Fe  Fe83  1  0.873482  0.541261  0.378578  1
  Fe  Fe84  1  0.783795  0.809741  0.400953  1
  Fe  Fe85  1  0.146715  0.837111  0.389446  1
  Fe  Fe86  1  0.510514  0.513860  0.390080  1
  Fe  Fe87  1  0.874205  0.190638  0.390706  1
  Fe  Fe88  1  0.237238  0.218029  0.379207  1
  Fe  Fe89  1  0.147561  0.486505  0.401585  1
  Fe  Fe90  1  0.511266  0.163259  0.402214  1
  Fe  Fe91  1  0.332601  0.700152  0.446986  1
  Fe  Fe92  1  0.784598  0.459076  0.413085  1
  Fe  Fe93  1  0.694835  0.727537  0.435438  1
  Fe  Fe94  1  1.058020  0.755052  0.423961  1
  Fe  Fe95  1  0.421697  0.431671  0.424600  1
  Fe  Fe96  1  0.785234  1.108533  0.425232  1
  Fe  Fe97  1  0.148097  0.135866  0.413700  1
  Fe  Fe98  1  1.058726  0.404307  0.436087  1
  Fe  Fe99  1  0.421480  1.080944  0.436681  1
  Fe  Fe100  1  0.246012  0.615761  0.481405  1
  Fe  Fe101  1  0.696164  0.377179  0.447628  1
  Fe  Fe102  1  0.606593  0.646986  0.470050  1
  Fe  Fe103  1  0.969507  0.672972  0.458373  1
  Fe  Fe104  1  0.332557  0.348561  0.459090  1
  Fe  Fe105  1  0.692541  1.025511  0.459544  1
  Fe  Fe106  1  1.059634  1.053987  0.448267  1
  Fe  Fe107  1  0.971849  0.323019  0.470757  1
  Fe  Fe108  1  0.334371  0.997504  0.471659  1
  Fe  Fe109  1  1.139256  0.533122  0.515408  1
  Fe  Fe110  1  0.608736  0.294830  0.481699  1
  Fe  Fe111  1  0.524351  0.550941  0.504515  1
  Fe  Fe112  1  0.882909  0.598959  0.492383  1
  Fe  Fe113  1  0.247041  0.262853  0.493968  1
  Fe  Fe114  1  0.603721  0.950016  0.495583  1
  Fe  Fe115  1  0.963734  0.973723  0.481670  1
  Fe  Fe116  1  0.879339  0.233707  0.505458  1
  Fe  Fe117  1  0.206757  0.883778  0.504936  1
