# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26451314
_cell_length_b   11.37439897
_cell_length_c   51.17694754
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   1900.29601614
_cell_formula_units_Z   84
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  0.535868  0.076313  0.257582  1
  Fe  Fe2  1  0.535868  0.678231  0.303349  1
  Fe  Fe3  1  0.535868  0.379536  0.280626  1
  Fe  Fe4  1  1.035868  0.230613  0.269175  1
  Fe  Fe5  1  1.035868  0.827856  0.314663  1
  Fe  Fe6  1  1.035868  0.528959  0.292414  1
  Fe  Fe7  1  1.035868  0.028959  0.292414  1
  Fe  Fe8  1  1.035868  0.730613  0.269175  1
  Fe  Fe9  1  1.035868  0.327856  0.314663  1
  Fe  Fe10  1  0.535868  0.178231  0.303349  1
  Fe  Fe11  1  0.535868  0.879536  0.280626  1
  Fe  Fe12  1  0.535868  0.576313  0.257582  1
  Fe  Fe13  1  0.535868  0.978186  0.325490  1
  Fe  Fe14  1  0.535868  0.578200  0.369921  1
  Fe  Fe15  1  0.535868  0.278200  0.347781  1
  Fe  Fe16  1  1.035868  0.128281  0.336630  1
  Fe  Fe17  1  1.035868  0.728156  0.381047  1
  Fe  Fe18  1  1.035868  0.428288  0.358848  1
  Fe  Fe19  1  1.035868  0.928288  0.358848  1
  Fe  Fe20  1  1.035868  0.628281  0.336630  1
  Fe  Fe21  1  1.035868  0.228156  0.381047  1
  Fe  Fe22  1  0.535868  0.078200  0.369921  1
  Fe  Fe23  1  0.535868  0.778200  0.347781  1
  Fe  Fe24  1  0.535868  0.478186  0.325490  1
  Fe  Fe25  1  0.535868  0.878176  0.392125  1
  Fe  Fe26  1  0.535868  0.478097  0.436500  1
  Fe  Fe27  1  0.535868  0.178120  0.414318  1
  Fe  Fe28  1  1.035868  0.028156  0.403216  1
  Fe  Fe29  1  1.035868  0.628074  0.447597  1
  Fe  Fe30  1  1.035868  0.328117  0.425408  1
  Fe  Fe31  1  1.035868  0.828117  0.425408  1
  Fe  Fe32  1  1.035868  0.528156  0.403216  1
  Fe  Fe33  1  1.035868  0.128074  0.447597  1
  Fe  Fe34  1  0.535868  0.978097  0.436500  1
  Fe  Fe35  1  0.535868  0.678120  0.414318  1
  Fe  Fe36  1  0.535868  0.378176  0.392125  1
  Fe  Fe37  1  0.535868  0.778061  0.458689  1
  Fe  Fe38  1  0.535868  0.377988  0.503064  1
  Fe  Fe39  1  0.535868  0.078023  0.480877  1
  Fe  Fe40  1  1.035868  0.928043  0.469782  1
  Fe  Fe41  1  1.035868  0.527970  0.514158  1
  Fe  Fe42  1  1.035868  0.228008  0.491970  1
  Fe  Fe43  1  1.035868  0.728008  0.491970  1
  Fe  Fe44  1  1.035868  0.428043  0.469782  1
  Fe  Fe45  1  1.035868  0.027970  0.514158  1
  Fe  Fe46  1  0.535868  0.877988  0.503064  1
  Fe  Fe47  1  0.535868  0.578023  0.480877  1
  Fe  Fe48  1  0.535868  0.278061  0.458689  1
  Fe  Fe49  1  0.535868  0.677957  0.525250  1
  Fe  Fe50  1  0.535868  0.277875  0.569631  1
  Fe  Fe51  1  0.535868  0.977914  0.547439  1
  Fe  Fe52  1  1.035868  0.827934  0.536347  1
  Fe  Fe53  1  1.035868  0.427855  0.580721  1
  Fe  Fe54  1  1.035868  0.127911  0.558529  1
  Fe  Fe55  1  1.035868  0.627911  0.558529  1
  Fe  Fe56  1  1.035868  0.327934  0.536347  1
  Fe  Fe57  1  1.035868  0.927855  0.580721  1
  Fe  Fe58  1  0.535868  0.777875  0.569631  1
  Fe  Fe59  1  0.535868  0.477914  0.547439  1
  Fe  Fe60  1  0.535868  0.177957  0.525250  1
  Fe  Fe61  1  0.535868  0.577875  0.591800  1
  Fe  Fe62  1  0.535868  0.177750  0.636217  1
  Fe  Fe63  1  0.535868  0.877743  0.613998  1
  Fe  Fe64  1  1.035868  0.727831  0.602926  1
  Fe  Fe65  1  1.035868  0.327845  0.647356  1
  Fe  Fe66  1  1.035868  0.027831  0.625066  1
  Fe  Fe67  1  1.035868  0.527831  0.625066  1
  Fe  Fe68  1  1.035868  0.227831  0.602926  1
  Fe  Fe69  1  1.035868  0.827845  0.647356  1
  Fe  Fe70  1  0.535868  0.677750  0.636217  1
  Fe  Fe71  1  0.535868  0.377743  0.613998  1
  Fe  Fe72  1  0.535868  0.077875  0.591800  1
  Fe  Fe73  1  0.535868  0.478174  0.658184  1
  Fe  Fe74  1  0.535868  0.075418  0.703671  1
  Fe  Fe75  1  0.535868  0.777072  0.680432  1
  Fe  Fe76  1  1.035868  0.627800  0.669497  1
  Fe  Fe77  1  1.035868  0.229718  0.715265  1
  Fe  Fe78  1  1.035868  0.926495  0.692220  1
  Fe  Fe79  1  1.035868  0.426495  0.692220  1
  Fe  Fe80  1  1.035868  0.127800  0.669497  1
  Fe  Fe81  1  1.035868  0.729718  0.715265  1
  Fe  Fe82  1  0.535868  0.575418  0.703671  1
  Fe  Fe83  1  0.535868  0.277072  0.680432  1
  Fe  Fe84  1  0.535868  0.978174  0.658184  1
