# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09459915
_cell_length_b   11.92630858
_cell_length_c   44.63636773
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2179.7479618
_cell_formula_units_Z   84
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  0.761583  0.370667  0.337752  1
  Fe  Fe2  1  0.761583  0.154216  0.316796  1
  Fe  Fe3  1  0.761583  0.763204  0.327177  1
  Fe  Fe4  1  0.261583  0.260421  0.327409  1
  Fe  Fe5  1  0.261583  0.044803  0.308313  1
  Fe  Fe6  1  0.261583  0.654135  0.318817  1
  Fe  Fe7  1  0.761583  0.203906  0.370005  1
  Fe  Fe8  1  0.761583  -0.017638  0.346886  1
  Fe  Fe9  1  0.761583  0.592302  0.357522  1
  Fe  Fe10  1  0.261583  0.093212  0.359774  1
  Fe  Fe11  1  0.261583  0.869762  0.337811  1
  Fe  Fe12  1  0.261583  0.480165  0.348437  1
  Fe  Fe13  1  0.761583  0.035093  0.401694  1
  Fe  Fe14  1  0.761583  0.814974  0.380322  1
  Fe  Fe15  1  0.761583  0.425538  0.391065  1
  Fe  Fe16  1  0.261583  0.924566  0.391222  1
  Fe  Fe17  1  0.261583  0.703242  0.370333  1
  Fe  Fe18  1  0.261583  0.314000  0.380777  1
  Fe  Fe19  1  0.761583  0.867521  0.434168  1
  Fe  Fe20  1  0.761583  0.645917  0.412259  1
  Fe  Fe21  1  0.761583  0.257330  0.423600  1
  Fe  Fe22  1  0.261583  0.756844  0.423636  1
  Fe  Fe23  1  0.261583  0.535100  0.401890  1
  Fe  Fe24  1  0.261583  0.146214  0.413103  1
  Fe  Fe25  1  0.761583  0.699365  0.466337  1
  Fe  Fe26  1  0.761583  0.478460  0.444929  1
  Fe  Fe27  1  0.761583  0.088836  0.455687  1
  Fe  Fe28  1  0.261583  0.588746  0.455686  1
  Fe  Fe29  1  0.261583  0.367763  0.434376  1
  Fe  Fe30  1  0.261583  -0.022047  0.445011  1
  Fe  Fe31  1  0.761583  0.531682  0.498760  1
  Fe  Fe32  1  0.761583  0.310491  0.477321  1
  Fe  Fe33  1  0.761583  0.920835  0.487959  1
  Fe  Fe34  1  0.261583  0.421076  0.488095  1
  Fe  Fe35  1  0.261583  0.199704  0.466660  1
  Fe  Fe36  1  0.261583  0.810087  0.477288  1
  Fe  Fe37  1  0.761583  0.363757  0.531068  1
  Fe  Fe38  1  0.761583  0.142293  0.509519  1
  Fe  Fe39  1  0.761583  0.752797  0.520201  1
  Fe  Fe40  1  0.261583  0.253033  0.520363  1
  Fe  Fe41  1  0.261583  0.031501  0.498776  1
  Fe  Fe42  1  0.261583  0.642154  0.509508  1
  Fe  Fe43  1  0.761583  0.195710  0.563306  1
  Fe  Fe44  1  0.761583  -0.025822  0.541719  1
  Fe  Fe45  1  0.761583  0.585057  0.552574  1
  Fe  Fe46  1  0.261583  0.084917  0.552564  1
  Fe  Fe47  1  0.261583  0.863454  0.531015  1
  Fe  Fe48  1  0.261583  0.474413  0.541881  1
  Fe  Fe49  1  0.761583  0.027507  0.595422  1
  Fe  Fe50  1  0.761583  0.806135  0.573987  1
  Fe  Fe51  1  0.761583  0.417123  0.584795  1
  Fe  Fe52  1  0.261583  0.916720  0.584762  1
  Fe  Fe53  1  0.261583  0.695529  0.563322  1
  Fe  Fe54  1  0.261583  0.306376  0.574124  1
  Fe  Fe55  1  0.761583  0.859448  0.627706  1
  Fe  Fe56  1  0.761583  0.638464  0.606397  1
  Fe  Fe57  1  0.761583  0.249258  0.617072  1
  Fe  Fe58  1  0.261583  0.748751  0.617153  1
  Fe  Fe59  1  0.261583  0.527846  0.595745  1
  Fe  Fe60  1  0.261583  0.138374  0.606395  1
  Fe  Fe61  1  0.761583  0.692111  0.660192  1
  Fe  Fe62  1  0.761583  0.470367  0.638446  1
  Fe  Fe63  1  0.761583  0.080997  0.648980  1
  Fe  Fe64  1  0.261583  0.581294  0.649824  1
  Fe  Fe65  1  0.261583  0.359689  0.627914  1
  Fe  Fe66  1  0.261583  -0.030119  0.638482  1
  Fe  Fe67  1  0.761583  0.523969  0.691749  1
  Fe  Fe68  1  0.761583  0.302644  0.670860  1
  Fe  Fe69  1  0.761583  0.913211  0.681305  1
  Fe  Fe70  1  0.261583  0.412237  0.681761  1
  Fe  Fe71  1  0.261583  0.192117  0.660388  1
  Fe  Fe72  1  0.261583  0.801673  0.671018  1
  Fe  Fe73  1  0.761583  0.357448  0.724271  1
  Fe  Fe74  1  0.761583  0.133999  0.702309  1
  Fe  Fe75  1  0.761583  0.747046  0.713645  1
  Fe  Fe76  1  0.261583  0.244849  0.715197  1
  Fe  Fe77  1  0.261583  0.023305  0.692078  1
  Fe  Fe78  1  0.261583  0.634908  0.704561  1
  Fe  Fe79  1  0.761583  0.182407  0.753769  1
  Fe  Fe80  1  0.761583  0.966790  0.734673  1
  Fe  Fe81  1  0.761583  0.573076  0.743266  1
  Fe  Fe82  1  0.261583  0.072995  0.745287  1
  Fe  Fe83  1  0.261583  0.856543  0.724331  1
  Fe  Fe84  1  0.261583  0.464007  0.734906  1
