# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14575278
_cell_length_b   8.40302567
_cell_length_c   47.64605921
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   75.31253773
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe68
_cell_volume   1605.60128576
_cell_formula_units_Z   68
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  0.121696  0.905895  0.266015  1
  Fe  Fe2  1  0.869479  0.384803  0.279212  1
  Fe  Fe3  1  0.399928  0.143120  0.272726  1
  Fe  Fe4  1  0.151625  0.625534  0.285809  1
  Fe  Fe5  1  0.638028  0.868839  0.293488  1
  Fe  Fe6  1  0.389872  0.358657  0.307548  1
  Fe  Fe7  1  0.904305  0.116285  0.300990  1
  Fe  Fe8  1  0.654317  0.604139  0.313609  1
  Fe  Fe9  1  0.151490  0.848188  0.319956  1
  Fe  Fe10  1  0.908306  0.336038  0.333177  1
  Fe  Fe11  1  0.410624  0.090651  0.326506  1
  Fe  Fe12  1  0.163020  0.579671  0.339626  1
  Fe  Fe13  1  0.667587  0.823125  0.346282  1
  Fe  Fe14  1  0.422825  0.311026  0.359571  1
  Fe  Fe15  1  0.919777  0.067157  0.352991  1
  Fe  Fe16  1  0.674433  0.555133  0.366068  1
  Fe  Fe17  1  0.180367  0.798940  0.372587  1
  Fe  Fe18  1  0.936117  0.286904  0.385768  1
  Fe  Fe19  1  0.431141  0.042745  0.379172  1
  Fe  Fe20  1  0.186510  0.530820  0.392313  1
  Fe  Fe21  1  0.692864  0.774715  0.398890  1
  Fe  Fe22  1  0.448768  0.262530  0.412052  1
  Fe  Fe23  1  0.943088  0.018548  0.405473  1
  Fe  Fe24  1  0.698837  0.506465  0.418611  1
  Fe  Fe25  1  0.205238  0.750403  0.425174  1
  Fe  Fe26  1  0.961248  0.238257  0.438321  1
  Fe  Fe27  1  0.455240  0.994278  0.431745  1
  Fe  Fe28  1  0.211187  0.482160  0.444886  1
  Fe  Fe29  1  0.717579  0.726117  0.451458  1
  Fe  Fe30  1  0.473639  0.213962  0.464601  1
  Fe  Fe31  1  0.967514  0.969996  0.458027  1
  Fe  Fe32  1  0.723548  0.457857  0.471167  1
  Fe  Fe33  1  0.229925  0.701817  0.477739  1
  Fe  Fe34  1  0.985993  0.189672  0.490880  1
  Fe  Fe35  1  0.479830  0.945708  0.484306  1
  Fe  Fe36  1  0.235898  0.433563  0.497447  1
  Fe  Fe37  1  0.742275  0.677522  0.504018  1
  Fe  Fe38  1  0.498308  0.165384  0.517159  1
  Fe  Fe39  1  0.992183  0.921418  0.510584  1
  Fe  Fe40  1  0.748243  0.409263  0.523728  1
  Fe  Fe41  1  0.254635  0.653219  0.530300  1
  Fe  Fe42  1  1.010583  0.141101  0.543441  1
  Fe  Fe43  1  0.504574  0.897123  0.536864  1
  Fe  Fe44  1  0.260585  0.384977  0.550011  1
  Fe  Fe45  1  0.766986  0.628914  0.556575  1
  Fe  Fe46  1  0.522735  0.116832  0.569712  1
  Fe  Fe47  1  0.017055  0.872849  0.563133  1
  Fe  Fe48  1  0.772959  0.360664  0.576295  1
  Fe  Fe49  1  0.279312  0.604559  0.582872  1
  Fe  Fe50  1  0.034681  0.092635  0.596014  1
  Fe  Fe51  1  0.529705  0.848476  0.589418  1
  Fe  Fe52  1  0.285455  0.336440  0.602598  1
  Fe  Fe53  1  0.791390  0.580247  0.609118  1
  Fe  Fe54  1  0.546045  0.068223  0.622194  1
  Fe  Fe55  1  0.042998  0.824354  0.615615  1
  Fe  Fe56  1  0.798235  0.312255  0.628904  1
  Fe  Fe57  1  0.302803  0.555708  0.635560  1
  Fe  Fe58  1  0.055199  0.044728  0.648680  1
  Fe  Fe59  1  0.557516  0.799341  0.642009  1
  Fe  Fe60  1  0.314332  0.287191  0.655229  1
  Fe  Fe61  1  0.811506  0.531241  0.661577  1
  Fe  Fe62  1  0.561518  0.019095  0.674195  1
  Fe  Fe63  1  0.075950  0.776723  0.667638  1
  Fe  Fe64  1  0.827795  0.266541  0.681698  1
  Fe  Fe65  1  0.314197  0.509845  0.689376  1
  Fe  Fe66  1  0.065895  0.992260  0.702459  1
  Fe  Fe67  1  0.596344  0.750577  0.695973  1
  Fe  Fe68  1  0.344127  0.229484  0.709170  1
