# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03315458
_cell_length_b   6.56407738
_cell_length_c   75.75519162
_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   Fe108
_cell_volume   2854.51880997
_cell_formula_units_Z   108
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  0.304688  0.925084  0.083000  1
  Fe  Fe2  1  0.638021  0.591751  0.083000  1
  Fe  Fe3  1  0.623498  0.857988  0.107240  1
  Fe  Fe4  1  0.938978  0.820249  0.084244  1
  Fe  Fe5  1  0.272312  0.486916  0.084244  1
  Fe  Fe6  1  0.605645  0.153582  0.084244  1
  Fe  Fe7  1  0.971354  0.258417  0.083000  1
  Fe  Fe8  1  0.956831  0.524655  0.107240  1
  Fe  Fe9  1  0.290164  0.191321  0.107240  1
  Fe  Fe10  1  0.276356  0.724217  0.109297  1
  Fe  Fe11  1  0.609689  0.390884  0.109297  1
  Fe  Fe12  1  0.605416  0.645899  0.134103  1
  Fe  Fe13  1  0.955095  0.773147  0.132690  1
  Fe  Fe14  1  0.288429  0.439813  0.132690  1
  Fe  Fe15  1  0.621762  1.106480  0.132690  1
  Fe  Fe16  1  0.943023  1.057551  0.109297  1
  Fe  Fe17  1  0.938749  0.312566  0.134103  1
  Fe  Fe18  1  0.272083  0.979232  0.134103  1
  Fe  Fe19  1  0.285138  0.693394  0.157775  1
  Fe  Fe20  1  0.618471  0.360061  0.157775  1
  Fe  Fe21  1  0.616033  0.611025  0.182997  1
  Fe  Fe22  1  0.936846  0.561475  0.159352  1
  Fe  Fe23  1  0.270180  0.228142  0.159352  1
  Fe  Fe24  1  0.603513  0.894808  0.159352  1
  Fe  Fe25  1  0.951804  1.026727  0.157775  1
  Fe  Fe26  1  0.949366  0.277692  0.182997  1
  Fe  Fe27  1  0.282700  0.944359  0.182997  1
  Fe  Fe28  1  0.267430  0.479877  0.184452  1
  Fe  Fe29  1  0.600763  0.146544  0.184452  1
  Fe  Fe30  1  0.595017  0.400008  0.209622  1
  Fe  Fe31  1  0.949469  0.526516  0.208234  1
  Fe  Fe32  1  0.282802  0.193182  0.208234  1
  Fe  Fe33  1  0.616136  0.859849  0.208234  1
  Fe  Fe34  1  0.934096  0.813211  0.184452  1
  Fe  Fe35  1  0.928350  1.066675  0.209622  1
  Fe  Fe36  1  0.261684  0.733341  0.209622  1
  Fe  Fe37  1  0.320409  0.404796  0.234515  1
  Fe  Fe38  1  0.653742  1.071462  0.234515  1
  Fe  Fe39  1  0.597188  0.379491  0.260341  1
  Fe  Fe40  1  0.875673  0.353377  0.235035  1
  Fe  Fe41  1  0.209007  1.020044  0.235035  1
  Fe  Fe42  1  0.542340  0.686711  0.235035  1
  Fe  Fe43  1  0.987076  0.738129  0.234515  1
  Fe  Fe44  1  0.930522  1.046158  0.260341  1
  Fe  Fe45  1  0.263855  0.712824  0.260341  1
  Fe  Fe46  1  1.100243  0.379659  0.261046  1
  Fe  Fe47  1  0.433576  1.046325  0.261046  1
  Fe  Fe48  1  0.350656  0.379761  0.286692  1
  Fe  Fe49  1  0.846793  0.379392  0.286510  1
  Fe  Fe50  1  0.180127  1.046059  0.286510  1
  Fe  Fe51  1  0.513460  0.712726  0.286510  1
  Fe  Fe52  1  0.766910  0.712992  0.261046  1
  Fe  Fe53  1  0.683989  1.046428  0.286692  1
  Fe  Fe54  1  1.017323  0.713094  0.286692  1
  Fe  Fe55  1  1.096808  0.379409  0.312413  1
  Fe  Fe56  1  0.430141  1.046076  0.312413  1
  Fe  Fe57  1  0.347221  0.379512  0.338059  1
  Fe  Fe58  1  0.600670  0.379778  0.312595  1
  Fe  Fe59  1  0.934004  1.046445  0.312595  1
  Fe  Fe60  1  0.267337  0.713111  0.312595  1
  Fe  Fe61  1  0.763474  0.712743  0.312413  1
  Fe  Fe62  1  0.680554  1.046179  0.338059  1
  Fe  Fe63  1  1.013887  0.712845  0.338059  1
  Fe  Fe64  1  0.850275  0.379679  0.338764  1
  Fe  Fe65  1  0.183609  1.046346  0.338764  1
  Fe  Fe66  1  1.127055  0.354375  0.364590  1
  Fe  Fe67  1  0.571790  0.405793  0.364070  1
  Fe  Fe68  1  0.905124  1.072460  0.364070  1
  Fe  Fe69  1  0.238457  0.739127  0.364070  1
  Fe  Fe70  1  0.516942  0.713013  0.338764  1
  Fe  Fe71  1  0.460388  1.021042  0.364590  1
  Fe  Fe72  1  0.793721  0.687708  0.364590  1
  Fe  Fe73  1  0.852447  0.359163  0.389484  1
  Fe  Fe74  1  0.185780  1.025829  0.389484  1
  Fe  Fe75  1  0.180034  0.279293  0.414653  1
  Fe  Fe76  1  0.497995  0.232655  0.390871  1
  Fe  Fe77  1  0.831328  0.899321  0.390871  1
  Fe  Fe78  1  0.164661  0.565988  0.390871  1
  Fe  Fe79  1  0.519113  0.692496  0.389484  1
  Fe  Fe80  1  0.513367  0.945960  0.414653  1
  Fe  Fe81  1  0.846701  0.612627  0.414653  1
  Fe  Fe82  1  0.831431  0.148145  0.416108  1
  Fe  Fe83  1  0.164764  0.814812  0.416108  1
  Fe  Fe84  1  0.162326  1.065777  0.441330  1
  Fe  Fe85  1  0.510617  0.197696  0.439753  1
  Fe  Fe86  1  0.843950  0.864362  0.439753  1
  Fe  Fe87  1  0.177284  0.531029  0.439753  1
  Fe  Fe88  1  0.498097  0.481478  0.416108  1
  Fe  Fe89  1  0.495659  0.732443  0.441330  1
  Fe  Fe90  1  0.828993  0.399110  0.441330  1
  Fe  Fe91  1  0.842048  1.113271  0.465002  1
  Fe  Fe92  1  0.175381  0.779938  0.465002  1
  Fe  Fe93  1  0.171108  1.034953  0.489808  1
  Fe  Fe94  1  0.492368  0.986024  0.466416  1
  Fe  Fe95  1  0.825702  0.652691  0.466416  1
  Fe  Fe96  1  0.159035  0.319357  0.466416  1
  Fe  Fe97  1  0.508714  0.446605  0.465002  1
  Fe  Fe98  1  0.504441  0.701620  0.489808  1
  Fe  Fe99  1  0.837774  0.368287  0.489808  1
  Fe  Fe100  1  0.823966  0.901182  0.491865  1
  Fe  Fe101  1  0.157299  0.567849  0.491865  1
  Fe  Fe102  1  1.142776  0.834087  0.516105  1
  Fe  Fe103  1  0.508485  0.938922  0.514861  1
  Fe  Fe104  1  0.841819  0.605588  0.514861  1
  Fe  Fe105  1  0.175152  0.272255  0.514861  1
  Fe  Fe106  1  0.490633  0.234516  0.491865  1
  Fe  Fe107  1  0.476109  0.500753  0.516105  1
  Fe  Fe108  1  0.809443  0.167420  0.516105  1
