# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40340841
_cell_length_b   6.40204628
_cell_length_c   46.77932003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1878.96864581
_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  0.804692  0.805095  0.288662  1
  Fe  Fe2  1  0.304692  0.305095  0.288662  1
  Fe  Fe3  1  0.202908  0.703296  0.312173  1
  Fe  Fe4  1  0.702908  0.203296  0.312173  1
  Fe  Fe5  1  0.554692  0.555095  0.288662  1
  Fe  Fe6  1  0.054692  0.055095  0.288662  1
  Fe  Fe7  1  0.952908  0.453296  0.312173  1
  Fe  Fe8  1  0.452908  0.953296  0.312173  1
  Fe  Fe9  1  0.627766  0.628128  0.337949  1
  Fe  Fe10  1  0.127766  0.128128  0.337949  1
  Fe  Fe11  1  0.041626  0.541968  0.362382  1
  Fe  Fe12  1  0.541626  0.041968  0.362382  1
  Fe  Fe13  1  0.377766  0.378128  0.337949  1
  Fe  Fe14  1  0.877766  0.878128  0.337949  1
  Fe  Fe15  1  0.791626  0.291968  0.362382  1
  Fe  Fe16  1  0.291626  0.791968  0.362382  1
  Fe  Fe17  1  0.459583  0.459903  0.387784  1
  Fe  Fe18  1  0.959583  0.959903  0.387784  1
  Fe  Fe19  1  0.875430  0.375729  0.412617  1
  Fe  Fe20  1  0.375430  0.875729  0.412617  1
  Fe  Fe21  1  0.209583  0.209903  0.387784  1
  Fe  Fe22  1  0.709583  0.709903  0.387784  1
  Fe  Fe23  1  0.625430  0.125729  0.412617  1
  Fe  Fe24  1  0.125430  0.625729  0.412617  1
  Fe  Fe25  1  0.292414  0.292692  0.437774  1
  Fe  Fe26  1  0.792414  0.792692  0.437774  1
  Fe  Fe27  1  0.708749  0.209007  0.462741  1
  Fe  Fe28  1  0.208749  0.709007  0.462741  1
  Fe  Fe29  1  0.042414  0.042692  0.437774  1
  Fe  Fe30  1  0.542414  0.542692  0.437774  1
  Fe  Fe31  1  0.458749  0.959007  0.462741  1
  Fe  Fe32  1  0.958749  0.459007  0.462741  1
  Fe  Fe33  1  0.125485  0.125721  0.487827  1
  Fe  Fe34  1  0.625485  0.625721  0.487827  1
  Fe  Fe35  1  0.541924  0.042139  0.512824  1
  Fe  Fe36  1  0.041924  0.542139  0.512824  1
  Fe  Fe37  1  0.875485  0.875721  0.487827  1
  Fe  Fe38  1  0.375485  0.375721  0.487827  1
  Fe  Fe39  1  0.291924  0.792139  0.512824  1
  Fe  Fe40  1  0.791924  0.292139  0.512824  1
  Fe  Fe41  1  0.958659  0.958854  0.537910  1
  Fe  Fe42  1  0.458659  0.458854  0.537910  1
  Fe  Fe43  1  0.374995  0.875168  0.562876  1
  Fe  Fe44  1  0.874995  0.375168  0.562876  1
  Fe  Fe45  1  0.708659  0.708854  0.537910  1
  Fe  Fe46  1  0.208659  0.208854  0.537910  1
  Fe  Fe47  1  0.124995  0.625168  0.562876  1
  Fe  Fe48  1  0.624995  0.125168  0.562876  1
  Fe  Fe49  1  0.791979  0.792131  0.588034  1
  Fe  Fe50  1  0.291979  0.292131  0.588034  1
  Fe  Fe51  1  0.207826  0.707957  0.612866  1
  Fe  Fe52  1  0.707826  0.207957  0.612866  1
  Fe  Fe53  1  0.541979  0.542131  0.588034  1
  Fe  Fe54  1  0.041979  0.042131  0.588034  1
  Fe  Fe55  1  0.957826  0.457957  0.612866  1
  Fe  Fe56  1  0.457826  0.957957  0.612866  1
  Fe  Fe57  1  0.625783  0.625892  0.638269  1
  Fe  Fe58  1  0.125783  0.125892  0.638269  1
  Fe  Fe59  1  0.039643  0.539732  0.662701  1
  Fe  Fe60  1  0.539643  0.039732  0.662701  1
  Fe  Fe61  1  0.375783  0.375892  0.638269  1
  Fe  Fe62  1  0.875783  0.875892  0.638269  1
  Fe  Fe63  1  0.789643  0.289732  0.662701  1
  Fe  Fe64  1  0.289643  0.789732  0.662701  1
  Fe  Fe65  1  0.464501  0.464564  0.688478  1
  Fe  Fe66  1  0.964501  0.964564  0.688478  1
  Fe  Fe67  1  0.862717  0.362766  0.711989  1
  Fe  Fe68  1  0.362717  0.862766  0.711989  1
  Fe  Fe69  1  0.214501  0.214564  0.688478  1
  Fe  Fe70  1  0.714501  0.714564  0.688478  1
  Fe  Fe71  1  0.612717  0.112766  0.711989  1
  Fe  Fe72  1  0.112717  0.612766  0.711989  1
