# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15188120
_cell_length_b   11.22424128
_cell_length_c   46.90171157
_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   Fe78
_cell_volume   2185.70025785
_cell_formula_units_Z   78
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  0.751887  0.517127  0.305672  1
  Fe  Fe2  1  0.751887  0.304185  0.285490  1
  Fe  Fe3  1  0.751887  0.911338  0.295798  1
  Fe  Fe4  1  0.251887  0.386239  0.309421  1
  Fe  Fe5  1  0.251887  0.174688  0.288682  1
  Fe  Fe6  1  0.251887  0.781243  0.299344  1
  Fe  Fe7  1  0.751887  0.334435  0.339130  1
  Fe  Fe8  1  0.751887  0.121050  0.317144  1
  Fe  Fe9  1  0.751887  0.727198  0.327625  1
  Fe  Fe10  1  0.251887  0.202199  0.342650  1
  Fe  Fe11  1  0.251887  0.990077  0.320615  1
  Fe  Fe12  1  0.251887  0.595530  0.331099  1
  Fe  Fe13  1  0.751887  0.149626  0.372155  1
  Fe  Fe14  1  0.751887  0.937572  0.350116  1
  Fe  Fe15  1  0.751887  0.544892  0.360832  1
  Fe  Fe16  1  0.251887  0.016818  0.375876  1
  Fe  Fe17  1  0.251887  0.805386  0.353715  1
  Fe  Fe18  1  0.251887  0.412506  0.364765  1
  Fe  Fe19  1  0.751887  0.965849  0.405620  1
  Fe  Fe20  1  0.751887  0.754720  0.383293  1
  Fe  Fe21  1  0.751887  0.360891  0.394513  1
  Fe  Fe22  1  0.251887  0.832899  0.409384  1
  Fe  Fe23  1  0.251887  0.622127  0.386965  1
  Fe  Fe24  1  0.251887  0.227847  0.398235  1
  Fe  Fe25  1  0.751887  0.782145  0.439043  1
  Fe  Fe26  1  0.751887  0.571486  0.416714  1
  Fe  Fe27  1  0.751887  0.176787  0.427884  1
  Fe  Fe28  1  0.251887  0.649230  0.442789  1
  Fe  Fe29  1  0.251887  0.438629  0.420512  1
  Fe  Fe30  1  0.251887  0.043859  0.431640  1
  Fe  Fe31  1  0.751887  0.598422  0.472478  1
  Fe  Fe32  1  0.751887  0.387646  0.450207  1
  Fe  Fe33  1  0.751887  0.992992  0.461335  1
  Fe  Fe34  1  0.251887  0.465502  0.476252  1
  Fe  Fe35  1  0.251887  0.254702  0.453955  1
  Fe  Fe36  1  0.251887  0.860060  0.465106  1
  Fe  Fe37  1  0.751887  0.414620  0.505938  1
  Fe  Fe38  1  0.751887  0.203808  0.483627  1
  Fe  Fe39  1  0.751887  0.809213  0.494783  1
  Fe  Fe40  1  0.251887  0.281694  0.509695  1
  Fe  Fe41  1  0.251887  0.070882  0.487385  1
  Fe  Fe42  1  0.251887  0.676289  0.498539  1
  Fe  Fe43  1  0.751887  0.230799  0.539367  1
  Fe  Fe44  1  0.751887  0.020000  0.517070  1
  Fe  Fe45  1  0.751887  0.625442  0.528216  1
  Fe  Fe46  1  0.251887  0.097856  0.543115  1
  Fe  Fe47  1  0.251887  0.887080  0.520844  1
  Fe  Fe48  1  0.251887  0.492510  0.531987  1
  Fe  Fe49  1  0.751887  0.046873  0.572810  1
  Fe  Fe50  1  0.751887  0.836272  0.550533  1
  Fe  Fe51  1  0.751887  0.441643  0.561682  1
  Fe  Fe52  1  0.251887  0.914015  0.576608  1
  Fe  Fe53  1  0.251887  0.703357  0.554279  1
  Fe  Fe54  1  0.251887  0.308714  0.565438  1
  Fe  Fe55  1  0.751887  0.863374  0.606357  1
  Fe  Fe56  1  0.751887  0.652603  0.583938  1
  Fe  Fe57  1  0.751887  0.257654  0.595087  1
  Fe  Fe58  1  0.251887  0.730781  0.610029  1
  Fe  Fe59  1  0.251887  0.519653  0.587702  1
  Fe  Fe60  1  0.251887  0.124611  0.598809  1
  Fe  Fe61  1  0.751887  0.680115  0.639608  1
  Fe  Fe62  1  0.751887  0.468683  0.617446  1
  Fe  Fe63  1  0.751887  0.072996  0.628557  1
  Fe  Fe64  1  0.251887  0.547930  0.643206  1
  Fe  Fe65  1  0.251887  0.335876  0.621167  1
  Fe  Fe66  1  0.251887  0.940609  0.632490  1
  Fe  Fe67  1  0.751887  0.495425  0.672708  1
  Fe  Fe68  1  0.751887  0.283303  0.650672  1
  Fe  Fe69  1  0.751887  0.889972  0.662223  1
  Fe  Fe70  1  0.251887  0.364452  0.676178  1
  Fe  Fe71  1  0.251887  0.151067  0.654192  1
  Fe  Fe72  1  0.251887  0.758304  0.665697  1
  Fe  Fe73  1  0.751887  0.310814  0.704640  1
  Fe  Fe74  1  0.751887  0.099263  0.683901  1
  Fe  Fe75  1  0.751887  0.704259  0.693978  1
  Fe  Fe76  1  0.251887  0.181317  0.707832  1
  Fe  Fe77  1  0.251887  0.968374  0.687650  1
  Fe  Fe78  1  0.251887  0.574163  0.697524  1
