# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14113680
_cell_length_b   8.14126399
_cell_length_c   48.98484127
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1945.06427701
_cell_formula_units_Z   72
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  0.880545  0.379846  0.280603  1
  Fe  Fe2  1  0.103117  0.825004  0.303614  1
  Fe  Fe3  1  0.215303  0.549321  0.316493  1
  Fe  Fe4  1  0.992376  0.103594  0.291884  1
  Fe  Fe5  1  0.715303  0.549321  0.316493  1
  Fe  Fe6  1  0.492376  0.103594  0.291884  1
  Fe  Fe7  1  0.380545  0.379846  0.280603  1
  Fe  Fe8  1  0.603117  0.825004  0.303614  1
  Fe  Fe9  1  0.325370  0.269298  0.329213  1
  Fe  Fe10  1  0.547949  0.714519  0.353745  1
  Fe  Fe11  1  0.658974  0.436535  0.366348  1
  Fe  Fe12  1  0.436044  0.990635  0.341053  1
  Fe  Fe13  1  0.158974  0.436535  0.366348  1
  Fe  Fe14  1  0.936044  0.990635  0.341053  1
  Fe  Fe15  1  0.825370  0.269298  0.329213  1
  Fe  Fe16  1  0.047949  0.714519  0.353745  1
  Fe  Fe17  1  0.769376  0.157310  0.378850  1
  Fe  Fe18  1  0.991631  0.601866  0.403914  1
  Fe  Fe19  1  0.102495  0.323585  0.416398  1
  Fe  Fe20  1  0.880571  0.879739  0.391366  1
  Fe  Fe21  1  0.602495  0.323585  0.416398  1
  Fe  Fe22  1  0.380571  0.879739  0.391366  1
  Fe  Fe23  1  0.269376  0.157310  0.378850  1
  Fe  Fe24  1  0.491631  0.601866  0.403914  1
  Fe  Fe25  1  0.213481  0.045571  0.428991  1
  Fe  Fe26  1  0.435402  0.489427  0.454012  1
  Fe  Fe27  1  0.546421  0.211474  0.466566  1
  Fe  Fe28  1  0.324468  0.767556  0.441511  1
  Fe  Fe29  1  0.046421  0.211474  0.466566  1
  Fe  Fe30  1  0.824468  0.767556  0.441511  1
  Fe  Fe31  1  0.713481  0.045571  0.428991  1
  Fe  Fe32  1  0.935402  0.489427  0.454012  1
  Fe  Fe33  1  0.657366  0.933371  0.479106  1
  Fe  Fe34  1  0.879329  0.377313  0.504168  1
  Fe  Fe35  1  0.990279  0.099218  0.516686  1
  Fe  Fe36  1  0.768316  0.655276  0.491623  1
  Fe  Fe37  1  0.490279  0.099218  0.516686  1
  Fe  Fe38  1  0.268316  0.655276  0.491623  1
  Fe  Fe39  1  0.157366  0.933371  0.479106  1
  Fe  Fe40  1  0.379329  0.377313  0.504168  1
  Fe  Fe41  1  0.101224  0.821115  0.529226  1
  Fe  Fe42  1  0.323177  0.265034  0.554281  1
  Fe  Fe43  1  0.434164  0.987018  0.566801  1
  Fe  Fe44  1  0.212242  0.543163  0.541779  1
  Fe  Fe45  1  0.934164  0.987018  0.566801  1
  Fe  Fe46  1  0.712242  0.543163  0.541779  1
  Fe  Fe47  1  0.601224  0.821115  0.529226  1
  Fe  Fe48  1  0.823177  0.265034  0.554281  1
  Fe  Fe49  1  0.545150  0.709004  0.579394  1
  Fe  Fe50  1  0.767074  0.152851  0.604426  1
  Fe  Fe51  1  0.878268  0.875280  0.616942  1
  Fe  Fe52  1  0.656014  0.430724  0.591878  1
  Fe  Fe53  1  0.378268  0.875280  0.616942  1
  Fe  Fe54  1  0.156014  0.430724  0.591878  1
  Fe  Fe55  1  0.045150  0.709004  0.579394  1
  Fe  Fe56  1  0.267074  0.152851  0.604426  1
  Fe  Fe57  1  0.988670  0.596055  0.629444  1
  Fe  Fe58  1  0.211601  0.041955  0.654739  1
  Fe  Fe59  1  0.322275  0.763292  0.666578  1
  Fe  Fe60  1  0.099696  0.318070  0.642047  1
  Fe  Fe61  1  0.822275  0.763292  0.666578  1
  Fe  Fe62  1  0.599696  0.318070  0.642047  1
  Fe  Fe63  1  0.488670  0.596055  0.629444  1
  Fe  Fe64  1  0.711601  0.041955  0.654739  1
  Fe  Fe65  1  0.432341  0.483269  0.679299  1
  Fe  Fe66  1  0.655269  0.928995  0.703908  1
  Fe  Fe67  1  0.767099  0.652744  0.715189  1
  Fe  Fe68  1  0.544527  0.207586  0.692178  1
  Fe  Fe69  1  0.267099  0.652744  0.715189  1
  Fe  Fe70  1  0.044527  0.207586  0.692178  1
  Fe  Fe71  1  0.932341  0.483269  0.679299  1
  Fe  Fe72  1  0.155269  0.928995  0.703908  1
