# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13782027
_cell_length_b   8.13905351
_cell_length_c   47.91546034
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe112
_cell_volume   3109.51946077
_cell_formula_units_Z   112
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  0.421044  0.421466  0.362897  1
  Fe  Fe2  1  0.043759  0.044162  0.306230  1
  Fe  Fe3  1  0.976680  0.475676  0.332716  1
  Fe  Fe4  1  0.475247  0.977102  0.332717  1
  Fe  Fe5  1  0.726249  0.726678  0.332817  1
  Fe  Fe6  1  0.226474  0.226903  0.332941  1
  Fe  Fe7  1  0.291793  0.796870  0.306271  1
  Fe  Fe8  1  0.796465  0.292193  0.306271  1
  Fe  Fe9  1  0.451366  0.695817  0.348222  1
  Fe  Fe10  1  0.950604  0.200412  0.349313  1
  Fe  Fe11  1  0.008054  0.757699  0.319025  1
  Fe  Fe12  1  0.509008  0.264240  0.319509  1
  Fe  Fe13  1  0.695393  0.451789  0.348220  1
  Fe  Fe14  1  0.199990  0.951025  0.349313  1
  Fe  Fe15  1  0.263836  0.509433  0.319509  1
  Fe  Fe16  1  0.757273  0.008477  0.319025  1
  Fe  Fe17  1  0.318400  0.318828  0.417841  1
  Fe  Fe18  1  0.923489  0.923915  0.361425  1
  Fe  Fe19  1  0.870100  0.374139  0.390035  1
  Fe  Fe20  1  0.373712  0.870528  0.390036  1
  Fe  Fe21  1  0.622032  0.622455  0.390165  1
  Fe  Fe22  1  0.122885  0.123312  0.390466  1
  Fe  Fe23  1  0.173358  0.674499  0.361588  1
  Fe  Fe24  1  0.674075  0.173783  0.361588  1
  Fe  Fe25  1  0.344502  0.595947  0.404114  1
  Fe  Fe26  1  0.845493  0.095737  0.403929  1
  Fe  Fe27  1  0.897180  0.648189  0.375160  1
  Fe  Fe28  1  0.398268  0.145826  0.375373  1
  Fe  Fe29  1  0.595521  0.344929  0.404115  1
  Fe  Fe30  1  0.095309  0.845921  0.403929  1
  Fe  Fe31  1  0.145400  0.398695  0.375373  1
  Fe  Fe32  1  0.647763  0.897606  0.375160  1
  Fe  Fe33  1  0.214429  0.214861  0.474094  1
  Fe  Fe34  1  0.819024  0.819451  0.417662  1
  Fe  Fe35  1  0.766792  0.267276  0.446130  1
  Fe  Fe36  1  0.266847  0.767222  0.446130  1
  Fe  Fe37  1  0.516655  0.517084  0.446117  1
  Fe  Fe38  1  0.017121  0.017551  0.446100  1
  Fe  Fe39  1  0.068191  0.570021  0.417748  1
  Fe  Fe40  1  0.569593  0.068618  0.417748  1
  Fe  Fe41  1  0.240263  0.491041  0.460025  1
  Fe  Fe42  1  0.740923  0.990881  0.460015  1
  Fe  Fe43  1  0.792866  0.543958  0.432122  1
  Fe  Fe44  1  0.294053  0.042703  0.432087  1
  Fe  Fe45  1  0.490610  0.240693  0.460025  1
  Fe  Fe46  1  0.990451  0.741353  0.460015  1
  Fe  Fe47  1  0.042273  0.294482  0.432087  1
  Fe  Fe48  1  0.543530  0.793294  0.432122  1
  Fe  Fe49  1  0.109823  0.110258  0.530325  1
  Fe  Fe50  1  0.714619  0.715050  0.474183  1
  Fe  Fe51  1  0.662255  0.162577  0.502212  1
  Fe  Fe52  1  0.162145  0.662688  0.502212  1
  Fe  Fe53  1  0.412166  0.412599  0.502193  1
  Fe  Fe54  1  0.912293  0.912725  0.502222  1
  Fe  Fe55  1  0.964329  0.465331  0.474177  1
  Fe  Fe56  1  0.464900  0.964760  0.474177  1
  Fe  Fe57  1  0.135986  0.386388  0.516209  1
  Fe  Fe58  1  0.636110  0.886461  0.516266  1
  Fe  Fe59  1  0.688331  0.438891  0.488253  1
  Fe  Fe60  1  0.188578  0.938754  0.488232  1
  Fe  Fe61  1  0.385954  0.136420  0.516209  1
  Fe  Fe62  1  0.886028  0.636543  0.516266  1
  Fe  Fe63  1  0.938322  0.189010  0.488231  1
  Fe  Fe64  1  0.438460  0.688763  0.488253  1
  Fe  Fe65  1  0.005204  0.005642  0.586722  1
  Fe  Fe66  1  0.610095  0.610529  0.530426  1
  Fe  Fe67  1  0.557282  0.057924  0.558285  1
  Fe  Fe68  1  0.057488  0.557718  0.558285  1
  Fe  Fe69  1  0.307478  0.307915  0.558204  1
  Fe  Fe70  1  0.807409  0.807843  0.558318  1
  Fe  Fe71  1  0.860097  0.360430  0.530415  1
  Fe  Fe72  1  0.359996  0.860531  0.530415  1
  Fe  Fe73  1  0.032170  0.281045  0.572546  1
  Fe  Fe74  1  0.531555  0.782471  0.572644  1
  Fe  Fe75  1  0.584036  0.334285  0.544364  1
  Fe  Fe76  1  0.083755  0.834275  0.544410  1
  Fe  Fe77  1  0.280608  0.032608  0.572545  1
  Fe  Fe78  1  0.782036  0.531990  0.572644  1
  Fe  Fe79  1  0.833840  0.084190  0.544410  1
  Fe  Fe80  1  0.333851  0.584471  0.544364  1
  Fe  Fe81  1  0.899039  0.899479  0.642726  1
  Fe  Fe82  1  0.506082  0.506519  0.586517  1
  Fe  Fe83  1  0.450305  0.955385  0.614692  1
  Fe  Fe84  1  0.954946  0.450745  0.614693  1
  Fe  Fe85  1  0.203165  0.203604  0.615118  1
  Fe  Fe86  1  0.703280  0.703714  0.614915  1
  Fe  Fe87  1  0.756119  0.255911  0.586609  1
  Fe  Fe88  1  0.255474  0.756556  0.586608  1
  Fe  Fe89  1  0.927977  0.176154  0.629207  1
  Fe  Fe90  1  0.428344  0.678811  0.629016  1
  Fe  Fe91  1  0.478331  0.229404  0.600031  1
  Fe  Fe92  1  0.978318  0.729077  0.600297  1
  Fe  Fe93  1  0.175715  0.928417  0.629207  1
  Fe  Fe94  1  0.678372  0.428782  0.629017  1
  Fe  Fe95  1  0.728639  0.978755  0.600297  1
  Fe  Fe96  1  0.228964  0.478771  0.600031  1
  Fe  Fe97  1  0.778943  0.779406  0.697980  1
  Fe  Fe98  1  0.402085  0.402530  0.641150  1
  Fe  Fe99  1  0.345516  0.845301  0.671483  1
  Fe  Fe100  1  0.844861  0.345950  0.671483  1
  Fe  Fe101  1  0.094090  0.094531  0.671710  1
  Fe  Fe102  1  0.596959  0.597399  0.671639  1
  Fe  Fe103  1  0.651153  0.153413  0.641315  1
  Fe  Fe104  1  0.152971  0.651597  0.641316  1
  Fe  Fe105  1  0.806678  0.065039  0.684817  1
  Fe  Fe106  1  0.310457  0.558355  0.684295  1
  Fe  Fe107  1  0.375313  0.127594  0.657542  1
  Fe  Fe108  1  0.879446  0.620692  0.656295  1
  Fe  Fe109  1  0.064597  0.807141  0.684817  1
  Fe  Fe110  1  0.557893  0.310914  0.684294  1
  Fe  Fe111  1  0.620251  0.879884  0.656293  1
  Fe  Fe112  1  0.127156  0.375751  0.657542  1
