# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01178090
_cell_length_b   8.43525173
_cell_length_c   50.87690680
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   105.13057537
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe64
_cell_volume   1662.00880984
_cell_formula_units_Z   64
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  0.302549  0.962036  0.238930  1
  Fe  Fe2  1  0.539170  0.429982  0.252148  1
  Fe  Fe3  1  0.919422  0.190913  0.245635  1
  Fe  Fe4  1  0.158725  0.670618  0.258463  1
  Fe  Fe5  1  0.775733  0.909553  0.265999  1
  Fe  Fe6  1  1.022421  0.398950  0.280949  1
  Fe  Fe7  1  0.402061  0.158484  0.274351  1
  Fe  Fe8  1  0.642185  0.639568  0.287505  1
  Fe  Fe9  1  0.262049  0.882141  0.293955  1
  Fe  Fe10  1  0.506046  0.368361  0.308461  1
  Fe  Fe11  1  0.883322  0.123555  0.301127  1
  Fe  Fe12  1  0.126733  0.610651  0.315165  1
  Fe  Fe13  1  0.746367  0.851905  0.322039  1
  Fe  Fe14  1  0.988883  0.336323  0.336089  1
  Fe  Fe15  1  0.367535  0.093862  0.329091  1
  Fe  Fe16  1  0.610067  0.579290  0.343106  1
  Fe  Fe17  1  0.230374  0.821264  0.349968  1
  Fe  Fe18  1  0.472546  0.305692  0.363925  1
  Fe  Fe19  1  0.851344  0.063297  0.356925  1
  Fe  Fe20  1  0.093459  0.548056  0.370878  1
  Fe  Fe21  1  0.714204  0.790488  0.377848  1
  Fe  Fe22  1  0.956156  0.274873  0.391759  1
  Fe  Fe23  1  0.335115  0.032617  0.384798  1
  Fe  Fe24  1  0.577100  0.517243  0.398729  1
  Fe  Fe25  1  0.197861  0.759514  0.405685  1
  Fe  Fe26  1  0.439826  0.244102  0.419610  1
  Fe  Fe27  1  0.818831  1.001835  0.412651  1
  Fe  Fe28  1  1.060733  0.486382  0.426570  1
  Fe  Fe29  1  0.681570  0.728699  0.433535  1
  Fe  Fe30  1  0.923488  0.213279  0.447458  1
  Fe  Fe31  1  0.302496  0.970979  0.440496  1
  Fe  Fe32  1  0.544412  0.455576  0.454420  1
  Fe  Fe33  1  0.165243  0.697854  0.461381  1
  Fe  Fe34  1  0.407158  0.182451  0.475305  1
  Fe  Fe35  1  0.786167  0.940151  0.468343  1
  Fe  Fe36  1  1.028084  0.424731  0.482266  1
  Fe  Fe37  1  0.648921  0.667048  0.489230  1
  Fe  Fe38  1  0.890824  0.151595  0.503149  1
  Fe  Fe39  1  0.269829  0.909328  0.496190  1
  Fe  Fe40  1  0.511793  0.393916  0.510115  1
  Fe  Fe41  1  0.132554  0.636187  0.517071  1
  Fe  Fe42  1  0.374539  0.120813  0.531003  1
  Fe  Fe43  1  0.753499  0.878557  0.524042  1
  Fe  Fe44  1  0.995450  0.362942  0.537953  1
  Fe  Fe45  1  0.616195  0.605374  0.544923  1
  Fe  Fe46  1  0.858311  0.090133  0.558875  1
  Fe  Fe47  1  0.237108  0.847738  0.551876  1
  Fe  Fe48  1  0.479281  0.332166  0.565833  1
  Fe  Fe49  1  0.099588  0.574140  0.572695  1
  Fe  Fe50  1  0.342120  0.059568  0.586710  1
  Fe  Fe51  1  0.720771  0.817107  0.579712  1
  Fe  Fe52  1  0.963288  0.301525  0.593761  1
  Fe  Fe53  1  0.582921  0.542779  0.600635  1
  Fe  Fe54  1  0.826332  0.029875  0.614674  1
  Fe  Fe55  1  0.203609  0.785069  0.607340  1
  Fe  Fe56  1  0.447605  0.271289  0.621845  1
  Fe  Fe57  1  1.067470  0.513862  0.628296  1
  Fe  Fe58  1  0.307593  0.994946  0.641449  1
  Fe  Fe59  1  0.687233  0.754480  0.634852  1
  Fe  Fe60  1  0.933922  0.243877  0.649801  1
  Fe  Fe61  1  0.550930  0.482812  0.657338  1
  Fe  Fe62  1  0.790233  0.962517  0.670165  1
  Fe  Fe63  1  0.170484  0.723448  0.663653  1
  Fe  Fe64  1  0.407106  0.191394  0.676871  1
