# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45818368
_cell_length_b   8.70691254
_cell_length_c   46.61110414
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.97392598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe64
_cell_volume   1747.86633266
_cell_formula_units_Z   64
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  0.290977  0.888052  0.280525  1
  Fe  Fe2  1  0.528015  0.374091  0.293042  1
  Fe  Fe3  1  0.739388  0.132440  0.286289  1
  Fe  Fe4  1  0.985692  0.617704  0.299034  1
  Fe  Fe5  1  0.774475  0.861486  0.305554  1
  Fe  Fe6  1  0.016445  0.352017  0.319716  1
  Fe  Fe7  1  0.225749  0.107681  0.312881  1
  Fe  Fe8  1  0.473432  0.596207  0.326139  1
  Fe  Fe9  1  0.257852  0.838240  0.333866  1
  Fe  Fe10  1  0.502819  0.327420  0.347352  1
  Fe  Fe11  1  0.713785  0.082138  0.340192  1
  Fe  Fe12  1  0.959802  0.571143  0.354152  1
  Fe  Fe13  1  0.745758  0.815063  0.361103  1
  Fe  Fe14  1  0.989232  0.302897  0.374990  1
  Fe  Fe15  1  0.203397  0.059290  0.368120  1
  Fe  Fe16  1  0.447928  0.547166  0.381941  1
  Fe  Fe17  1  0.233110  0.790867  0.389135  1
  Fe  Fe18  1  0.477050  0.278905  0.402961  1
  Fe  Fe19  1  0.691836  0.034939  0.395989  1
  Fe  Fe20  1  0.935951  0.522722  0.409903  1
  Fe  Fe21  1  0.721032  0.766704  0.416876  1
  Fe  Fe22  1  0.964967  0.254705  0.430818  1
  Fe  Fe23  1  0.179778  0.010805  0.423879  1
  Fe  Fe24  1  0.423891  0.498671  0.437778  1
  Fe  Fe25  1  0.208925  0.742534  0.444789  1
  Fe  Fe26  1  0.452922  0.230520  0.458713  1
  Fe  Fe27  1  0.667796  0.986567  0.451745  1
  Fe  Fe28  1  0.911796  0.474475  0.465681  1
  Fe  Fe29  1  0.696878  0.718396  0.472641  1
  Fe  Fe30  1  0.940849  0.206334  0.486585  1
  Fe  Fe31  1  0.155725  0.962395  0.479624  1
  Fe  Fe32  1  0.399722  0.450325  0.493553  1
  Fe  Fe33  1  0.184809  0.694223  0.500534  1
  Fe  Fe34  1  0.428806  0.182153  0.514464  1
  Fe  Fe35  1  0.643682  0.938214  0.507502  1
  Fe  Fe36  1  0.887653  0.426153  0.521446  1
  Fe  Fe37  1  0.672735  0.670073  0.528406  1
  Fe  Fe38  1  0.916735  0.157982  0.542343  1
  Fe  Fe39  1  0.131609  0.914029  0.535375  1
  Fe  Fe40  1  0.375606  0.402015  0.549298  1
  Fe  Fe41  1  0.160640  0.645877  0.556310  1
  Fe  Fe42  1  0.404753  0.133744  0.570208  1
  Fe  Fe43  1  0.619564  0.889843  0.563270  1
  Fe  Fe44  1  0.863499  0.377844  0.577212  1
  Fe  Fe45  1  0.648580  0.621827  0.584185  1
  Fe  Fe46  1  0.892695  0.109610  0.598099  1
  Fe  Fe47  1  0.107481  0.865643  0.591127  1
  Fe  Fe48  1  0.351421  0.353682  0.604953  1
  Fe  Fe49  1  0.136603  0.597383  0.612146  1
  Fe  Fe50  1  0.381134  0.085259  0.625968  1
  Fe  Fe51  1  0.595299  0.841651  0.619098  1
  Fe  Fe52  1  0.838773  0.329485  0.632985  1
  Fe  Fe53  1  0.624729  0.573405  0.639935  1
  Fe  Fe54  1  0.870747  0.062410  0.653896  1
  Fe  Fe55  1  0.081712  0.817128  0.646735  1
  Fe  Fe56  1  0.326679  0.306308  0.660221  1
  Fe  Fe57  1  0.111099  0.548341  0.667948  1
  Fe  Fe58  1  0.358782  0.036868  0.681207  1
  Fe  Fe59  1  0.568086  0.792531  0.674371  1
  Fe  Fe60  1  0.810056  0.283062  0.688534  1
  Fe  Fe61  1  0.598839  0.526845  0.695053  1
  Fe  Fe62  1  0.845143  0.012108  0.707799  1
  Fe  Fe63  1  0.056517  0.770458  0.701045  1
  Fe  Fe64  1  0.293554  0.256497  0.713562  1
