# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10898327
_cell_length_b   10.88260331
_cell_length_c   46.81239740
_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   2093.28352205
_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  0.750495  0.529925  0.294710  1
  Fe  Fe2  1  0.750495  0.303543  0.275402  1
  Fe  Fe3  1  0.750495  0.920962  0.285636  1
  Fe  Fe4  1  0.250495  0.385006  0.299457  1
  Fe  Fe5  1  0.250495  0.166620  0.279166  1
  Fe  Fe6  1  0.250495  0.775376  0.289431  1
  Fe  Fe7  1  0.750495  0.340102  0.327449  1
  Fe  Fe8  1  0.750495  0.128224  0.308234  1
  Fe  Fe9  1  0.750495  0.736429  0.317888  1
  Fe  Fe10  1  0.250495  0.203199  0.331891  1
  Fe  Fe11  1  0.250495  0.985865  0.311479  1
  Fe  Fe12  1  0.250495  0.592999  0.321919  1
  Fe  Fe13  1  0.750495  0.153253  0.360931  1
  Fe  Fe14  1  0.750495  0.942554  0.339461  1
  Fe  Fe15  1  0.750495  0.547385  0.349239  1
  Fe  Fe16  1  0.250495  0.018905  0.364582  1
  Fe  Fe17  1  0.250495  0.805223  0.343027  1
  Fe  Fe18  1  0.250495  0.411688  0.353877  1
  Fe  Fe19  1  0.750495  0.967249  0.393072  1
  Fe  Fe20  1  0.750495  0.756453  0.371572  1
  Fe  Fe21  1  0.750495  0.362789  0.381902  1
  Fe  Fe22  1  0.250495  0.833964  0.396764  1
  Fe  Fe23  1  0.250495  0.622682  0.375352  1
  Fe  Fe24  1  0.250495  0.228636  0.386232  1
  Fe  Fe25  1  0.750495  0.782288  0.425236  1
  Fe  Fe26  1  0.750495  0.571923  0.403545  1
  Fe  Fe27  1  0.750495  0.177691  0.414534  1
  Fe  Fe28  1  0.250495  0.649210  0.429053  1
  Fe  Fe29  1  0.250495  0.438646  0.407688  1
  Fe  Fe30  1  0.250495  0.044227  0.418394  1
  Fe  Fe31  1  0.750495  0.597725  0.457435  1
  Fe  Fe32  1  0.750495  0.387610  0.435916  1
  Fe  Fe33  1  0.750495  0.992686  0.446759  1
  Fe  Fe34  1  0.250495  0.464690  0.461408  1
  Fe  Fe35  1  0.250495  0.254375  0.439987  1
  Fe  Fe36  1  0.250495  0.859482  0.450588  1
  Fe  Fe37  1  0.750495  0.413232  0.489753  1
  Fe  Fe38  1  0.750495  0.202970  0.468280  1
  Fe  Fe39  1  0.750495  0.807966  0.478986  1
  Fe  Fe40  1  0.250495  0.280087  0.493678  1
  Fe  Fe41  1  0.250495  0.069724  0.472148  1
  Fe  Fe42  1  0.250495  0.674897  0.482881  1
  Fe  Fe43  1  0.750495  0.228593  0.522011  1
  Fe  Fe44  1  0.750495  0.018231  0.500480  1
  Fe  Fe45  1  0.750495  0.623420  0.511278  1
  Fe  Fe46  1  0.250495  0.095348  0.525879  1
  Fe  Fe47  1  0.250495  0.885085  0.504406  1
  Fe  Fe48  1  0.250495  0.490352  0.515173  1
  Fe  Fe49  1  0.750495  0.043942  0.554172  1
  Fe  Fe50  1  0.750495  0.833627  0.532751  1
  Fe  Fe51  1  0.750495  0.438835  0.543571  1
  Fe  Fe52  1  0.250495  0.910707  0.558243  1
  Fe  Fe53  1  0.250495  0.700592  0.536724  1
  Fe  Fe54  1  0.250495  0.305631  0.547399  1
  Fe  Fe55  1  0.750495  0.859672  0.586470  1
  Fe  Fe56  1  0.750495  0.649107  0.565106  1
  Fe  Fe57  1  0.750495  0.254091  0.575765  1
  Fe  Fe58  1  0.250495  0.726394  0.590614  1
  Fe  Fe59  1  0.250495  0.516029  0.568923  1
  Fe  Fe60  1  0.250495  0.120627  0.579625  1
  Fe  Fe61  1  0.750495  0.675635  0.618807  1
  Fe  Fe62  1  0.750495  0.464353  0.597395  1
  Fe  Fe63  1  0.750495  0.069681  0.607927  1
  Fe  Fe64  1  0.250495  0.541864  0.622587  1
  Fe  Fe65  1  0.250495  0.331068  0.601086  1
  Fe  Fe66  1  0.250495  0.935528  0.612257  1
  Fe  Fe67  1  0.750495  0.493094  0.651131  1
  Fe  Fe68  1  0.750495  0.279413  0.629577  1
  Fe  Fe69  1  0.750495  0.886629  0.640282  1
  Fe  Fe70  1  0.250495  0.355763  0.654698  1
  Fe  Fe71  1  0.250495  0.145064  0.633228  1
  Fe  Fe72  1  0.250495  0.750933  0.644920  1
  Fe  Fe73  1  0.750495  0.312452  0.682680  1
  Fe  Fe74  1  0.750495  0.095118  0.662267  1
  Fe  Fe75  1  0.750495  0.705319  0.672240  1
  Fe  Fe76  1  0.250495  0.170094  0.685925  1
  Fe  Fe77  1  0.250495  0.958215  0.666710  1
  Fe  Fe78  1  0.250495  0.561889  0.676271  1
  Fe  Fe79  1  0.750495  0.131697  0.714993  1
  Fe  Fe80  1  0.750495  0.913311  0.694701  1
  Fe  Fe81  1  0.750495  0.522941  0.704728  1
  Fe  Fe82  1  0.250495  0.994774  0.718757  1
  Fe  Fe83  1  0.250495  0.768392  0.699449  1
  Fe  Fe84  1  0.250495  0.377356  0.708522  1
