# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07037827
_cell_length_b   9.00408556
_cell_length_c   47.37514441
_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   1692.33654908
_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  0.122631  0.828181  0.281531  1
  Fe  Fe2  1  0.274990  0.134035  0.295361  1
  Fe  Fe3  1  0.430420  0.445136  0.309009  1
  Fe  Fe4  1  0.542541  0.667141  0.275307  1
  Fe  Fe5  1  0.697101  0.977902  0.288574  1
  Fe  Fe6  1  0.852523  0.289345  0.301937  1
  Fe  Fe7  1  0.590425  0.764975  0.322785  1
  Fe  Fe8  1  0.748108  0.080758  0.336673  1
  Fe  Fe9  1  0.906101  0.396989  0.349950  1
  Fe  Fe10  1  0.010503  0.604970  0.313520  1
  Fe  Fe11  1  0.169389  0.923126  0.329766  1
  Fe  Fe12  1  0.326478  0.237685  0.343593  1
  Fe  Fe13  1  0.062427  0.709908  0.363584  1
  Fe  Fe14  1  0.220825  0.026924  0.378268  1
  Fe  Fe15  1  0.378778  0.343086  0.391999  1
  Fe  Fe16  1  0.484180  0.553292  0.356968  1
  Fe  Fe17  1  0.641872  0.868889  0.371257  1
  Fe  Fe18  1  0.800060  0.185515  0.385103  1
  Fe  Fe19  1  0.535955  0.657713  0.405751  1
  Fe  Fe20  1  0.693862  0.973739  0.419806  1
  Fe  Fe21  1  0.851695  0.289653  0.433706  1
  Fe  Fe22  1  0.957416  0.500498  0.398791  1
  Fe  Fe23  1  0.114680  0.815269  0.412660  1
  Fe  Fe24  1  0.272817  0.131770  0.426774  1
  Fe  Fe25  1  0.009197  0.604917  0.447542  1
  Fe  Fe26  1  0.166802  0.920362  0.461422  1
  Fe  Fe27  1  0.324598  0.236197  0.475400  1
  Fe  Fe28  1  0.430453  0.447302  0.440644  1
  Fe  Fe29  1  0.587968  0.762580  0.454481  1
  Fe  Fe30  1  0.745725  0.078327  0.468437  1
  Fe  Fe31  1  0.482307  0.551864  0.489315  1
  Fe  Fe32  1  0.639904  0.867300  0.503192  1
  Fe  Fe33  1  0.797561  0.182858  0.517088  1
  Fe  Fe34  1  0.903460  0.394046  0.482353  1
  Fe  Fe35  1  0.061116  0.709604  0.496248  1
  Fe  Fe36  1  0.218714  0.025040  0.510126  1
  Fe  Fe37  1  0.955295  0.498577  0.531004  1
  Fe  Fe38  1  0.113052  0.814323  0.544960  1
  Fe  Fe39  1  0.270567  0.129602  0.558797  1
  Fe  Fe40  1  0.376422  0.340707  0.524041  1
  Fe  Fe41  1  0.534219  0.656542  0.538019  1
  Fe  Fe42  1  0.691824  0.971986  0.551899  1
  Fe  Fe43  1  0.428204  0.445134  0.572667  1
  Fe  Fe44  1  0.586341  0.761635  0.586781  1
  Fe  Fe45  1  0.743605  0.076405  0.600650  1
  Fe  Fe46  1  0.849325  0.287251  0.565734  1
  Fe  Fe47  1  0.007159  0.603165  0.579634  1
  Fe  Fe48  1  0.165066  0.919191  0.593690  1
  Fe  Fe49  1  0.900961  0.391389  0.614338  1
  Fe  Fe50  1  0.059148  0.708015  0.628184  1
  Fe  Fe51  1  0.216840  0.023612  0.642472  1
  Fe  Fe52  1  0.322242  0.233818  0.607442  1
  Fe  Fe53  1  0.480195  0.549980  0.621173  1
  Fe  Fe54  1  0.638593  0.866996  0.635857  1
  Fe  Fe55  1  0.374543  0.339219  0.655848  1
  Fe  Fe56  1  0.531631  0.653778  0.669675  1
  Fe  Fe57  1  0.690517  0.971934  0.685921  1
  Fe  Fe58  1  0.794919  0.179914  0.649491  1
  Fe  Fe59  1  0.952912  0.496146  0.662767  1
  Fe  Fe60  1  0.110595  0.811929  0.676656  1
  Fe  Fe61  1  0.848497  0.287559  0.697504  1
  Fe  Fe62  1  0.003920  0.599002  0.710866  1
  Fe  Fe63  1  0.158479  0.909763  0.724134  1
  Fe  Fe64  1  0.270600  0.131768  0.690431  1
  Fe  Fe65  1  0.426030  0.442869  0.704080  1
  Fe  Fe66  1  0.578389  0.748723  0.717910  1
