# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98335429
_cell_length_b   7.79240156
_cell_length_c   46.73705884
_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   1721.77232398
_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  0.495187  0.614453  0.291580  1
  Fe  Fe2  1  0.713450  0.051376  0.320005  1
  Fe  Fe3  1  0.597669  0.320131  0.303507  1
  Fe  Fe4  1  0.393603  0.911908  0.280320  1
  Fe  Fe5  1  0.097669  0.320131  0.303507  1
  Fe  Fe6  1  0.893603  0.911908  0.280320  1
  Fe  Fe7  1  0.995187  0.614453  0.291580  1
  Fe  Fe8  1  0.213450  0.051376  0.320005  1
  Fe  Fe9  1  0.932466  0.490790  0.341724  1
  Fe  Fe10  1  0.154792  0.936512  0.368427  1
  Fe  Fe11  1  0.046539  0.218668  0.355984  1
  Fe  Fe12  1  0.823676  0.772169  0.330247  1
  Fe  Fe13  1  0.546539  0.218668  0.355984  1
  Fe  Fe14  1  0.323676  0.772169  0.330247  1
  Fe  Fe15  1  0.432466  0.490790  0.341724  1
  Fe  Fe16  1  0.654792  0.936512  0.368427  1
  Fe  Fe17  1  0.377175  0.381651  0.393019  1
  Fe  Fe18  1  0.596801  0.822680  0.417739  1
  Fe  Fe19  1  0.487409  0.103053  0.405639  1
  Fe  Fe20  1  0.264262  0.656060  0.379853  1
  Fe  Fe21  1  0.987409  0.103053  0.405639  1
  Fe  Fe22  1  0.764262  0.656060  0.379853  1
  Fe  Fe23  1  0.877175  0.381651  0.393019  1
  Fe  Fe24  1  0.096801  0.822680  0.417739  1
  Fe  Fe25  1  0.819201  0.268138  0.442987  1
  Fe  Fe26  1  0.040217  0.711202  0.467819  1
  Fe  Fe27  1  0.929315  0.989103  0.455308  1
  Fe  Fe28  1  0.708397  0.545893  0.430368  1
  Fe  Fe29  1  0.429315  0.989103  0.455308  1
  Fe  Fe30  1  0.208397  0.545893  0.430368  1
  Fe  Fe31  1  0.319201  0.268138  0.442987  1
  Fe  Fe32  1  0.540217  0.711202  0.467819  1
  Fe  Fe33  1  0.261482  0.154915  0.492827  1
  Fe  Fe34  1  0.482770  0.598481  0.517755  1
  Fe  Fe35  1  0.372255  0.876831  0.505295  1
  Fe  Fe36  1  0.150967  0.433265  0.480367  1
  Fe  Fe37  1  0.872255  0.876831  0.505295  1
  Fe  Fe38  1  0.650967  0.433265  0.480367  1
  Fe  Fe39  1  0.761482  0.154915  0.492827  1
  Fe  Fe40  1  0.982770  0.598481  0.517755  1
  Fe  Fe41  1  0.704423  0.042642  0.542814  1
  Fe  Fe42  1  0.925340  0.485853  0.567754  1
  Fe  Fe43  1  0.814537  0.763608  0.555135  1
  Fe  Fe44  1  0.593520  0.320543  0.530303  1
  Fe  Fe45  1  0.314537  0.763608  0.555135  1
  Fe  Fe46  1  0.093520  0.320543  0.530303  1
  Fe  Fe47  1  0.204423  0.042642  0.542814  1
  Fe  Fe48  1  0.425340  0.485853  0.567754  1
  Fe  Fe49  1  0.146329  0.928693  0.592483  1
  Fe  Fe50  1  0.369475  0.375686  0.618269  1
  Fe  Fe51  1  0.256563  0.650095  0.605103  1
  Fe  Fe52  1  0.036936  0.209066  0.580383  1
  Fe  Fe53  1  0.756563  0.650095  0.605103  1
  Fe  Fe54  1  0.536936  0.209066  0.580383  1
  Fe  Fe55  1  0.646329  0.928693  0.592483  1
  Fe  Fe56  1  0.869475  0.375686  0.618269  1
  Fe  Fe57  1  0.587198  0.813078  0.642138  1
  Fe  Fe58  1  0.810061  0.259577  0.667875  1
  Fe  Fe59  1  0.701271  0.540956  0.656398  1
  Fe  Fe60  1  0.478945  0.095234  0.629695  1
  Fe  Fe61  1  0.201271  0.540956  0.656398  1
  Fe  Fe62  1  0.978945  0.095234  0.629695  1
  Fe  Fe63  1  0.087198  0.813078  0.642138  1
  Fe  Fe64  1  0.310061  0.259577  0.667875  1
  Fe  Fe65  1  0.036068  0.711615  0.694615  1
  Fe  Fe66  1  0.240134  0.119838  0.717802  1
  Fe  Fe67  1  0.138550  0.417293  0.706542  1
  Fe  Fe68  1  0.920287  0.980370  0.678117  1
  Fe  Fe69  1  0.638550  0.417293  0.706542  1
  Fe  Fe70  1  0.420287  0.980370  0.678117  1
  Fe  Fe71  1  0.536068  0.711615  0.694615  1
  Fe  Fe72  1  0.740134  0.119838  0.717802  1
