# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39392302
_cell_length_b   6.39169739
_cell_length_c   46.76942791
_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   1872.75636992
_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  0.804538  0.805303  0.289005  1
  Fe  Fe2  1  0.304538  0.305303  0.289005  1
  Fe  Fe3  1  0.205704  0.706417  0.311823  1
  Fe  Fe4  1  0.705704  0.206417  0.311823  1
  Fe  Fe5  1  0.554538  0.555303  0.289005  1
  Fe  Fe6  1  0.054538  0.055303  0.289005  1
  Fe  Fe7  1  0.955704  0.456417  0.311823  1
  Fe  Fe8  1  0.455704  0.956417  0.311823  1
  Fe  Fe9  1  0.629209  0.629889  0.337798  1
  Fe  Fe10  1  0.129209  0.129889  0.337798  1
  Fe  Fe11  1  0.042803  0.543444  0.362248  1
  Fe  Fe12  1  0.542803  0.043444  0.362248  1
  Fe  Fe13  1  0.379209  0.379889  0.337798  1
  Fe  Fe14  1  0.879209  0.879889  0.337798  1
  Fe  Fe15  1  0.792803  0.293444  0.362248  1
  Fe  Fe16  1  0.292803  0.793444  0.362248  1
  Fe  Fe17  1  0.460699  0.461304  0.387684  1
  Fe  Fe18  1  0.960699  0.961304  0.387684  1
  Fe  Fe19  1  0.876358  0.376924  0.412533  1
  Fe  Fe20  1  0.376358  0.876924  0.412533  1
  Fe  Fe21  1  0.210699  0.211304  0.387684  1
  Fe  Fe22  1  0.710699  0.711304  0.387684  1
  Fe  Fe23  1  0.626358  0.126924  0.412533  1
  Fe  Fe24  1  0.126358  0.626924  0.412533  1
  Fe  Fe25  1  0.293261  0.293791  0.437723  1
  Fe  Fe26  1  0.793261  0.793791  0.437723  1
  Fe  Fe27  1  0.709432  0.209924  0.462710  1
  Fe  Fe28  1  0.209432  0.709924  0.462710  1
  Fe  Fe29  1  0.043261  0.043791  0.437723  1
  Fe  Fe30  1  0.543261  0.543791  0.437723  1
  Fe  Fe31  1  0.459432  0.959924  0.462710  1
  Fe  Fe32  1  0.959432  0.459924  0.462710  1
  Fe  Fe33  1  0.126065  0.126520  0.487826  1
  Fe  Fe34  1  0.626065  0.626520  0.487826  1
  Fe  Fe35  1  0.542350  0.042768  0.512844  1
  Fe  Fe36  1  0.042350  0.542768  0.512844  1
  Fe  Fe37  1  0.876065  0.876520  0.487826  1
  Fe  Fe38  1  0.376065  0.376520  0.487826  1
  Fe  Fe39  1  0.292350  0.792768  0.512844  1
  Fe  Fe40  1  0.792350  0.292768  0.512844  1
  Fe  Fe41  1  0.958984  0.959364  0.537960  1
  Fe  Fe42  1  0.458984  0.459364  0.537960  1
  Fe  Fe43  1  0.375154  0.875498  0.562946  1
  Fe  Fe44  1  0.875154  0.375498  0.562946  1
  Fe  Fe45  1  0.708984  0.709364  0.537960  1
  Fe  Fe46  1  0.208984  0.209364  0.537960  1
  Fe  Fe47  1  0.125154  0.625498  0.562946  1
  Fe  Fe48  1  0.625154  0.125498  0.562946  1
  Fe  Fe49  1  0.792057  0.792364  0.588136  1
  Fe  Fe50  1  0.292057  0.292364  0.588136  1
  Fe  Fe51  1  0.207716  0.707984  0.612985  1
  Fe  Fe52  1  0.707716  0.207984  0.612985  1
  Fe  Fe53  1  0.542057  0.542364  0.588136  1
  Fe  Fe54  1  0.042057  0.042364  0.588136  1
  Fe  Fe55  1  0.957716  0.457984  0.612985  1
  Fe  Fe56  1  0.457716  0.957984  0.612985  1
  Fe  Fe57  1  0.625612  0.625845  0.638421  1
  Fe  Fe58  1  0.125612  0.125845  0.638421  1
  Fe  Fe59  1  0.039206  0.539399  0.662872  1
  Fe  Fe60  1  0.539206  0.039399  0.662872  1
  Fe  Fe61  1  0.375612  0.375845  0.638421  1
  Fe  Fe62  1  0.875612  0.875845  0.638421  1
  Fe  Fe63  1  0.789206  0.289399  0.662872  1
  Fe  Fe64  1  0.289206  0.789399  0.662872  1
  Fe  Fe65  1  0.462711  0.462871  0.688846  1
  Fe  Fe66  1  0.962711  0.962871  0.688846  1
  Fe  Fe67  1  0.863877  0.363985  0.711665  1
  Fe  Fe68  1  0.363877  0.863985  0.711665  1
  Fe  Fe69  1  0.212711  0.212871  0.688846  1
  Fe  Fe70  1  0.712711  0.712871  0.688846  1
  Fe  Fe71  1  0.613877  0.113985  0.711665  1
  Fe  Fe72  1  0.113877  0.613985  0.711665  1
