# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56933909
_cell_length_b   12.71747733
_cell_length_c   47.15500672
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.08218259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe54
_cell_volume   1532.60266913
_cell_formula_units_Z   54
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  0.870944  0.878395  0.322627  1
  Fe  Fe2  1  0.030065  0.235338  0.292956  1
  Fe  Fe3  1  0.954352  0.558468  0.308631  1
  Fe  Fe4  1  0.459447  0.058067  0.307602  1
  Fe  Fe5  1  0.360026  0.378522  0.323122  1
  Fe  Fe6  1  0.525154  0.734191  0.293708  1
  Fe  Fe7  1  0.541914  0.842669  0.370256  1
  Fe  Fe8  1  0.729959  0.198877  0.339474  1
  Fe  Fe9  1  0.617056  0.520973  0.355583  1
  Fe  Fe10  1  0.130522  0.020432  0.354836  1
  Fe  Fe11  1  1.000908  0.341236  0.370448  1
  Fe  Fe12  1  0.226901  0.699610  0.340699  1
  Fe  Fe13  1  0.329361  0.810629  0.418159  1
  Fe  Fe14  1  0.405841  0.163328  0.386337  1
  Fe  Fe15  1  0.259979  0.481891  0.402052  1
  Fe  Fe16  1  0.768626  0.986043  0.402056  1
  Fe  Fe17  1  0.626526  0.305405  0.417886  1
  Fe  Fe18  1  0.890614  0.663429  0.388114  1
  Fe  Fe19  1  0.836503  0.768238  0.464373  1
  Fe  Fe20  1  0.213899  0.126537  0.434298  1
  Fe  Fe21  1  0.037974  0.446121  0.450307  1
  Fe  Fe22  1  0.027396  0.949380  0.450168  1
  Fe  Fe23  1  0.856472  0.268751  0.466041  1
  Fe  Fe24  1  0.417153  0.620775  0.434195  1
  Fe  Fe25  1  0.196608  0.732600  0.512096  1
  Fe  Fe26  1  0.625230  0.090510  0.481288  1
  Fe  Fe27  1  0.438025  0.411861  0.497510  1
  Fe  Fe28  1  0.420724  0.910585  0.496783  1
  Fe  Fe29  1  0.233519  0.231936  0.513005  1
  Fe  Fe30  1  0.662141  0.589846  0.482197  1
  Fe  Fe31  1  0.441596  0.701671  0.560098  1
  Fe  Fe32  1  1.002277  0.053695  0.528252  1
  Fe  Fe33  1  0.831353  0.373066  0.544125  1
  Fe  Fe34  1  0.820775  0.876326  0.543986  1
  Fe  Fe35  1  0.644850  0.195909  0.559995  1
  Fe  Fe36  1  0.022246  0.554208  0.529920  1
  Fe  Fe37  1  0.968135  0.659017  0.606179  1
  Fe  Fe38  1  0.232223  0.017041  0.576407  1
  Fe  Fe39  1  0.090123  0.336403  0.592237  1
  Fe  Fe40  1  0.598770  0.840555  0.592241  1
  Fe  Fe41  1  0.452908  0.159118  0.607956  1
  Fe  Fe42  1  0.529388  0.511817  0.576134  1
  Fe  Fe43  1  0.631848  0.622836  0.653594  1
  Fe  Fe44  1  0.857842  0.981210  0.623845  1
  Fe  Fe45  1  0.728227  0.302014  0.639457  1
  Fe  Fe46  1  0.241693  0.801473  0.638710  1
  Fe  Fe47  1  0.128790  0.123569  0.654819  1
  Fe  Fe48  1  0.316835  0.479777  0.624037  1
  Fe  Fe49  1  0.333595  0.588255  0.700585  1
  Fe  Fe50  1  0.498723  0.943924  0.671171  1
  Fe  Fe51  1  0.399302  0.264379  0.686691  1
  Fe  Fe52  1  0.904397  0.763978  0.685662  1
  Fe  Fe53  1  0.828684  0.087108  0.701337  1
  Fe  Fe54  1  0.987805  0.444051  0.671666  1
