# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92838969
_cell_length_b   6.47866721
_cell_length_c   81.57793975
_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   2981.24393055
_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  1.005616  1.052930  0.071951  1
  Fe  Fe2  1  0.338949  0.719596  0.071951  1
  Fe  Fe3  1  0.333117  0.972786  0.095421  1
  Fe  Fe4  1  0.630853  0.956421  0.073278  1
  Fe  Fe5  1  0.964186  0.623088  0.073278  1
  Fe  Fe6  1  0.297520  0.289754  0.073278  1
  Fe  Fe7  1  0.672282  0.386263  0.071951  1
  Fe  Fe8  1  0.666450  0.639452  0.095421  1
  Fe  Fe9  1  0.999783  0.306119  0.095421  1
  Fe  Fe10  1  0.975123  0.857396  0.097208  1
  Fe  Fe11  1  0.308457  0.524063  0.097208  1
  Fe  Fe12  1  0.311942  0.770004  0.120831  1
  Fe  Fe13  1  0.671457  0.882419  0.119219  1
  Fe  Fe14  1  1.004790  0.549086  0.119219  1
  Fe  Fe15  1  0.338123  0.215752  0.119219  1
  Fe  Fe16  1  0.641790  0.190729  0.097208  1
  Fe  Fe17  1  0.645275  0.436671  0.120831  1
  Fe  Fe18  1  0.978608  1.103338  0.120831  1
  Fe  Fe19  1  1.009808  0.792777  0.142956  1
  Fe  Fe20  1  0.343141  0.459444  0.142956  1
  Fe  Fe21  1  0.347827  0.703038  0.166672  1
  Fe  Fe22  1  0.650159  0.680167  0.144602  1
  Fe  Fe23  1  0.983492  0.346834  0.144602  1
  Fe  Fe24  1  0.316825  1.013500  0.144602  1
  Fe  Fe25  1  0.676475  0.126111  0.142956  1
  Fe  Fe26  1  0.681161  0.369705  0.166672  1
  Fe  Fe27  1  1.014494  1.036372  0.166672  1
  Fe  Fe28  1  0.988132  0.590910  0.168373  1
  Fe  Fe29  1  0.321466  0.257577  0.168373  1
  Fe  Fe30  1  0.326383  0.502556  0.192157  1
  Fe  Fe31  1  0.686430  0.611523  0.190414  1
  Fe  Fe32  1  1.019764  0.278190  0.190414  1
  Fe  Fe33  1  0.353097  0.944856  0.190414  1
  Fe  Fe34  1  0.654799  0.924243  0.168373  1
  Fe  Fe35  1  0.659716  0.169223  0.192157  1
  Fe  Fe36  1  0.993050  0.835890  0.192157  1
  Fe  Fe37  1  1.022859  0.521885  0.213863  1
  Fe  Fe38  1  0.356192  0.188552  0.213863  1
  Fe  Fe39  1  0.350541  0.438097  0.236608  1
  Fe  Fe40  1  0.666238  0.413771  0.216227  1
  Fe  Fe41  1  0.999571  1.080438  0.216227  1
  Fe  Fe42  1  0.332904  0.747105  0.216227  1
  Fe  Fe43  1  0.689526  0.855218  0.213863  1
  Fe  Fe44  1  0.683875  1.104764  0.236608  1
  Fe  Fe45  1  1.017208  0.771431  0.236608  1
  Fe  Fe46  1  1.002070  0.334655  0.240224  1
  Fe  Fe47  1  0.335403  1.001322  0.240224  1
  Fe  Fe48  1  0.322184  0.275326  0.264084  1
  Fe  Fe49  1  0.672326  0.358209  0.257921  1
  Fe  Fe50  1  1.005660  1.024875  0.257921  1
  Fe  Fe51  1  0.338993  0.691542  0.257921  1
  Fe  Fe52  1  0.668736  0.667989  0.240224  1
  Fe  Fe53  1  0.655517  0.941993  0.264084  1
  Fe  Fe54  1  0.988850  0.608659  0.264084  1
  Fe  Fe55  1  0.965391  0.290624  0.278721  1
  Fe  Fe56  1  0.298724  0.957290  0.278721  1
  Fe  Fe57  1  0.234521  0.209494  0.300015  1
  Fe  Fe58  1  0.599956  0.250059  0.289368  1
  Fe  Fe59  1  0.933289  0.916725  0.289368  1
  Fe  Fe60  1  0.266622  0.583392  0.289368  1
  Fe  Fe61  1  0.632057  0.623957  0.278721  1
  Fe  Fe62  1  0.567854  0.876161  0.300015  1
  Fe  Fe63  1  0.901188  0.542827  0.300015  1
  Fe  Fe64  1  0.877728  0.224791  0.314652  1
  Fe  Fe65  1  0.211061  0.891458  0.314652  1
  Fe  Fe66  1  0.197842  0.165462  0.338513  1
  Fe  Fe67  1  0.527585  0.141909  0.320815  1
  Fe  Fe68  1  0.860919  0.808576  0.320815  1
  Fe  Fe69  1  0.194252  0.475242  0.320815  1
  Fe  Fe70  1  0.544395  0.558125  0.314652  1
  Fe  Fe71  1  0.531175  0.832129  0.338513  1
  Fe  Fe72  1  0.864509  0.498796  0.338513  1
  Fe  Fe73  1  0.849370  1.062020  0.342128  1
  Fe  Fe74  1  0.182704  0.728687  0.342128  1
  Fe  Fe75  1  0.177053  0.978232  0.364873  1
  Fe  Fe76  1  0.533674  1.086346  0.362509  1
  Fe  Fe77  1  0.867007  0.753013  0.362509  1
  Fe  Fe78  1  0.200341  0.419679  0.362509  1
  Fe  Fe79  1  0.516037  0.395354  0.342128  1
  Fe  Fe80  1  0.510386  0.644899  0.364873  1
  Fe  Fe81  1  0.843719  0.311566  0.364873  1
  Fe  Fe82  1  0.873529  0.997561  0.386580  1
  Fe  Fe83  1  0.206862  0.664228  0.386580  1
  Fe  Fe84  1  0.211779  0.909207  0.410363  1
  Fe  Fe85  1  0.513481  0.888594  0.388323  1
  Fe  Fe86  1  0.846815  0.555261  0.388323  1
  Fe  Fe87  1  0.180148  0.221928  0.388323  1
  Fe  Fe88  1  0.540195  0.330894  0.386580  1
  Fe  Fe89  1  0.545113  0.575874  0.410363  1
  Fe  Fe90  1  0.878446  0.242541  0.410363  1
  Fe  Fe91  1  0.852084  0.797079  0.412064  1
  Fe  Fe92  1  0.185418  0.463746  0.412064  1
  Fe  Fe93  1  0.190104  0.707340  0.435780  1
  Fe  Fe94  1  0.549753  0.819950  0.434134  1
  Fe  Fe95  1  0.883086  0.486617  0.434134  1
  Fe  Fe96  1  0.216419  0.153284  0.434134  1
  Fe  Fe97  1  0.518751  0.130412  0.412064  1
  Fe  Fe98  1  0.523437  0.374007  0.435780  1
  Fe  Fe99  1  0.856770  1.040673  0.435780  1
  Fe  Fe100  1  0.887970  0.730113  0.457905  1
  Fe  Fe101  1  0.221303  0.396780  0.457905  1
  Fe  Fe102  1  0.224788  0.642722  0.481528  1
  Fe  Fe103  1  0.528455  0.617698  0.459518  1
  Fe  Fe104  1  0.861788  0.284365  0.459518  1
  Fe  Fe105  1  0.195122  0.951032  0.459518  1
  Fe  Fe106  1  0.554637  1.063447  0.457905  1
  Fe  Fe107  1  0.558122  0.309388  0.481528  1
  Fe  Fe108  1  0.891455  0.976055  0.481528  1
  Fe  Fe109  1  0.866795  0.527332  0.483315  1
  Fe  Fe110  1  0.200128  0.193999  0.483315  1
  Fe  Fe111  1  0.194296  0.447188  0.506786  1
  Fe  Fe112  1  0.569059  0.543697  0.505458  1
  Fe  Fe113  1  0.902392  0.210363  0.505458  1
  Fe  Fe114  1  0.235725  0.877030  0.505458  1
  Fe  Fe115  1  0.533461  0.860665  0.483315  1
  Fe  Fe116  1  0.527629  1.113854  0.506786  1
  Fe  Fe117  1  0.860963  0.780521  0.506786  1
