# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04258086
_cell_length_b   8.99194065
_cell_length_c   47.19452651
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe66
_cell_volume   1672.11284713
_cell_formula_units_Z   66
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  0.118536  0.819400  0.281063  1
  Fe  Fe2  1  0.274291  0.131516  0.294790  1
  Fe  Fe3  1  0.430500  0.444096  0.308966  1
  Fe  Fe4  1  0.538060  0.657872  0.275244  1
  Fe  Fe5  1  0.695518  0.973733  0.287922  1
  Fe  Fe6  1  0.853441  0.289948  0.301257  1
  Fe  Fe7  1  0.590167  0.763347  0.322891  1
  Fe  Fe8  1  0.747831  0.078857  0.336359  1
  Fe  Fe9  1  0.905168  0.393666  0.350136  1
  Fe  Fe10  1  0.010321  0.603620  0.314569  1
  Fe  Fe11  1  0.168830  0.920764  0.329565  1
  Fe  Fe12  1  0.325931  0.235134  0.343469  1
  Fe  Fe13  1  0.062598  0.708601  0.363853  1
  Fe  Fe14  1  0.220703  0.024924  0.378163  1
  Fe  Fe15  1  0.378586  0.340806  0.391974  1
  Fe  Fe16  1  0.483941  0.551237  0.357111  1
  Fe  Fe17  1  0.642000  0.867455  0.371232  1
  Fe  Fe18  1  0.799709  0.182996  0.385043  1
  Fe  Fe19  1  0.536213  0.656161  0.405791  1
  Fe  Fe20  1  0.694088  0.972019  0.419805  1
  Fe  Fe21  1  0.851933  0.287820  0.433663  1
  Fe  Fe22  1  0.957429  0.498541  0.398836  1
  Fe  Fe23  1  0.115010  0.813811  0.412719  1
  Fe  Fe24  1  0.273018  0.129936  0.426735  1
  Fe  Fe25  1  0.009640  0.603341  0.447530  1
  Fe  Fe26  1  0.167382  0.918934  0.461424  1
  Fe  Fe27  1  0.325241  0.234760  0.475359  1
  Fe  Fe28  1  0.430798  0.445604  0.440606  1
  Fe  Fe29  1  0.588489  0.761093  0.454481  1
  Fe  Fe30  1  0.746336  0.076896  0.468415  1
  Fe  Fe31  1  0.483032  0.550451  0.489263  1
  Fe  Fe32  1  0.640785  0.866064  0.503152  1
  Fe  Fe33  1  0.798563  0.181730  0.517051  1
  Fe  Fe34  1  0.904136  0.392604  0.482303  1
  Fe  Fe35  1  0.061914  0.708269  0.496203  1
  Fe  Fe36  1  0.219667  0.023882  0.510091  1
  Fe  Fe37  1  0.956363  0.497438  0.530939  1
  Fe  Fe38  1  0.114210  0.813240  0.544874  1
  Fe  Fe39  1  0.271901  0.128729  0.558748  1
  Fe  Fe40  1  0.377458  0.339574  0.523995  1
  Fe  Fe41  1  0.535317  0.655400  0.537931  1
  Fe  Fe42  1  0.693059  0.970992  0.551824  1
  Fe  Fe43  1  0.429681  0.444398  0.572619  1
  Fe  Fe44  1  0.587689  0.760523  0.586636  1
  Fe  Fe45  1  0.745270  0.075792  0.600518  1
  Fe  Fe46  1  0.850766  0.286513  0.565692  1
  Fe  Fe47  1  0.008611  0.602314  0.579549  1
  Fe  Fe48  1  0.166486  0.918172  0.593564  1
  Fe  Fe49  1  0.902990  0.391337  0.614312  1
  Fe  Fe50  1  0.060699  0.706878  0.628123  1
  Fe  Fe51  1  0.218758  0.023096  0.642243  1
  Fe  Fe52  1  0.324113  0.233528  0.607381  1
  Fe  Fe53  1  0.481995  0.549409  0.621192  1
  Fe  Fe54  1  0.640101  0.865733  0.635501  1
  Fe  Fe55  1  0.376768  0.339199  0.655885  1
  Fe  Fe56  1  0.533869  0.653569  0.669790  1
  Fe  Fe57  1  0.692378  0.970713  0.684785  1
  Fe  Fe58  1  0.797531  0.180667  0.649218  1
  Fe  Fe59  1  0.954868  0.495476  0.662996  1
  Fe  Fe60  1  0.112532  0.810987  0.676463  1
  Fe  Fe61  1  0.849258  0.284386  0.698098  1
  Fe  Fe62  1  0.007181  0.600601  0.711433  1
  Fe  Fe63  1  0.164639  0.916462  0.724110  1
  Fe  Fe64  1  0.272199  0.130237  0.690388  1
  Fe  Fe65  1  0.428408  0.442818  0.704565  1
  Fe  Fe66  1  0.584163  0.754933  0.718292  1
