# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01620572
_cell_length_b   8.67580325
_cell_length_c   49.15406395
_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   Fe72
_cell_volume   1712.71489754
_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  0.752956  0.940803  0.300203  1
  Fe  Fe2  1  0.752956  0.670404  0.286106  1
  Fe  Fe3  1  0.752956  0.383675  0.273814  1
  Fe  Fe4  1  0.252956  0.934741  0.271640  1
  Fe  Fe5  1  0.252956  0.492371  0.296291  1
  Fe  Fe6  1  0.252956  0.211874  0.283898  1
  Fe  Fe7  1  0.752956  0.748580  0.337053  1
  Fe  Fe8  1  0.752956  0.477873  0.323940  1
  Fe  Fe9  1  0.752956  0.205719  0.312383  1
  Fe  Fe10  1  0.252956  0.762327  0.310333  1
  Fe  Fe11  1  0.252956  0.306374  0.333544  1
  Fe  Fe12  1  0.252956  0.033193  0.322520  1
  Fe  Fe13  1  0.752956  0.561871  0.373890  1
  Fe  Fe14  1  0.752956  0.291476  0.361513  1
  Fe  Fe15  1  0.752956  0.019395  0.349773  1
  Fe  Fe16  1  0.252956  0.576355  0.346109  1
  Fe  Fe17  1  0.252956  0.121134  0.371011  1
  Fe  Fe18  1  0.252956  0.848096  0.358986  1
  Fe  Fe19  1  0.752956  0.375715  0.410968  1
  Fe  Fe20  1  0.752956  0.104495  0.398754  1
  Fe  Fe21  1  0.752956  0.832489  0.386548  1
  Fe  Fe22  1  0.252956  0.391747  0.383100  1
  Fe  Fe23  1  0.252956  0.934277  0.407974  1
  Fe  Fe24  1  0.252956  0.662263  0.395619  1
  Fe  Fe25  1  0.752956  0.189278  0.448020  1
  Fe  Fe26  1  0.752956  0.917852  0.435748  1
  Fe  Fe27  1  0.752956  0.646456  0.423409  1
  Fe  Fe28  1  0.252956  0.205785  0.420199  1
  Fe  Fe29  1  0.252956  0.747882  0.444902  1
  Fe  Fe30  1  0.252956  0.476597  0.432541  1
  Fe  Fe31  1  0.752956  1.002874  0.485020  1
  Fe  Fe32  1  0.752956  0.731548  0.472714  1
  Fe  Fe33  1  0.752956  0.460365  0.460366  1
  Fe  Fe34  1  0.252956  0.019341  0.457204  1
  Fe  Fe35  1  0.252956  0.561676  0.481867  1
  Fe  Fe36  1  0.252956  0.290522  0.469521  1
  Fe  Fe37  1  0.752956  0.816493  0.522006  1
  Fe  Fe38  1  0.752956  0.545312  0.509688  1
  Fe  Fe39  1  0.752956  0.274158  0.497343  1
  Fe  Fe40  1  0.252956  0.832960  0.494190  1
  Fe  Fe41  1  0.252956  0.375469  0.518844  1
  Fe  Fe42  1  0.252956  0.104287  0.506496  1
  Fe  Fe43  1  0.752956  0.630050  0.559011  1
  Fe  Fe44  1  0.752956  0.359238  0.546669  1
  Fe  Fe45  1  0.752956  0.087953  0.534308  1
  Fe  Fe46  1  0.252956  0.646557  0.531190  1
  Fe  Fe47  1  0.252956  0.189379  0.555800  1
  Fe  Fe48  1  0.252956  0.917983  0.543462  1
  Fe  Fe49  1  0.752956  0.444088  0.596110  1
  Fe  Fe50  1  0.752956  0.173572  0.583591  1
  Fe  Fe51  1  0.752956  0.901558  0.571236  1
  Fe  Fe52  1  0.252956  0.460120  0.568242  1
  Fe  Fe53  1  0.252956  1.003345  0.592662  1
  Fe  Fe54  1  0.252956  0.731340  0.580456  1
  Fe  Fe55  1  0.752956  0.259479  0.633101  1
  Fe  Fe56  1  0.752956  0.987739  0.620224  1
  Fe  Fe57  1  0.752956  0.714701  0.608199  1
  Fe  Fe58  1  0.252956  0.273963  0.605320  1
  Fe  Fe59  1  0.252956  0.816440  0.629437  1
  Fe  Fe60  1  0.252956  0.544358  0.617697  1
  Fe  Fe61  1  0.752956  0.073508  0.668877  1
  Fe  Fe62  1  0.752956  0.802642  0.656690  1
  Fe  Fe63  1  0.752956  0.529461  0.645666  1
  Fe  Fe64  1  0.252956  0.087255  0.642157  1
  Fe  Fe65  1  0.252956  0.630116  0.666827  1
  Fe  Fe66  1  0.252956  0.357962  0.655270  1
  Fe  Fe67  1  0.752956  0.901093  0.707570  1
  Fe  Fe68  1  0.752956  0.623961  0.695312  1
  Fe  Fe69  1  0.752956  0.343464  0.682919  1
  Fe  Fe70  1  0.252956  0.895031  0.679007  1
  Fe  Fe71  1  0.252956  0.452159  0.705396  1
  Fe  Fe72  1  0.252956  0.165431  0.693104  1
