# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18750137
_cell_length_b   8.22175054
_cell_length_c   49.04633585
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1984.49652478
_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  0.986413  0.596312  0.294293  1
  Fe  Fe2  1  0.209545  0.042293  0.318477  1
  Fe  Fe3  1  0.098587  0.320616  0.306611  1
  Fe  Fe4  1  0.873239  0.869773  0.282359  1
  Fe  Fe5  1  0.598587  0.320616  0.306611  1
  Fe  Fe6  1  0.373239  0.869773  0.282359  1
  Fe  Fe7  1  0.486413  0.596312  0.294293  1
  Fe  Fe8  1  0.709545  0.042293  0.318477  1
  Fe  Fe9  1  0.431567  0.486151  0.343821  1
  Fe  Fe10  1  0.654128  0.931058  0.368736  1
  Fe  Fe11  1  0.542627  0.208130  0.356136  1
  Fe  Fe12  1  0.320548  0.764209  0.331351  1
  Fe  Fe13  1  0.042627  0.208130  0.356136  1
  Fe  Fe14  1  0.820548  0.764209  0.331351  1
  Fe  Fe15  1  0.931567  0.486151  0.343821  1
  Fe  Fe16  1  0.154128  0.931058  0.368736  1
  Fe  Fe17  1  0.876222  0.375029  0.393783  1
  Fe  Fe18  1  0.098728  0.819856  0.418854  1
  Fe  Fe19  1  0.987496  0.097490  0.406304  1
  Fe  Fe20  1  0.765222  0.653144  0.381345  1
  Fe  Fe21  1  0.487496  0.097490  0.406304  1
  Fe  Fe22  1  0.265222  0.653144  0.381345  1
  Fe  Fe23  1  0.376222  0.375029  0.393783  1
  Fe  Fe24  1  0.598728  0.819856  0.418854  1
  Fe  Fe25  1  0.320999  0.264195  0.443871  1
  Fe  Fe26  1  0.543353  0.708701  0.468914  1
  Fe  Fe27  1  0.432203  0.986503  0.456402  1
  Fe  Fe28  1  0.209817  0.541927  0.431357  1
  Fe  Fe29  1  0.932203  0.986503  0.456402  1
  Fe  Fe30  1  0.709817  0.541927  0.431357  1
  Fe  Fe31  1  0.820999  0.264195  0.443871  1
  Fe  Fe32  1  0.043353  0.708701  0.468914  1
  Fe  Fe33  1  0.765706  0.153210  0.493956  1
  Fe  Fe34  1  0.988048  0.597693  0.518993  1
  Fe  Fe35  1  0.876866  0.875429  0.506471  1
  Fe  Fe36  1  0.654524  0.430946  0.481433  1
  Fe  Fe37  1  0.376866  0.875429  0.506471  1
  Fe  Fe38  1  0.154524  0.430946  0.481433  1
  Fe  Fe39  1  0.265706  0.153210  0.493956  1
  Fe  Fe40  1  0.488048  0.597693  0.518993  1
  Fe  Fe41  1  0.210369  0.042135  0.544025  1
  Fe  Fe42  1  0.432755  0.486712  0.569070  1
  Fe  Fe43  1  0.321573  0.764444  0.556555  1
  Fe  Fe44  1  0.099219  0.319938  0.531512  1
  Fe  Fe45  1  0.821573  0.764444  0.556555  1
  Fe  Fe46  1  0.599219  0.319938  0.531512  1
  Fe  Fe47  1  0.710369  0.042135  0.544025  1
  Fe  Fe48  1  0.932755  0.486712  0.569070  1
  Fe  Fe49  1  0.655076  0.931148  0.594123  1
  Fe  Fe50  1  0.877350  0.375495  0.619081  1
  Fe  Fe51  1  0.766350  0.653609  0.606644  1
  Fe  Fe52  1  0.543844  0.208783  0.581573  1
  Fe  Fe53  1  0.266350  0.653609  0.606644  1
  Fe  Fe54  1  0.043844  0.208783  0.581573  1
  Fe  Fe55  1  0.155076  0.931148  0.594123  1
  Fe  Fe56  1  0.377350  0.375495  0.619081  1
  Fe  Fe57  1  0.099945  0.820509  0.644291  1
  Fe  Fe58  1  0.322024  0.264430  0.669076  1
  Fe  Fe59  1  0.211005  0.542488  0.656606  1
  Fe  Fe60  1  0.988444  0.097580  0.631691  1
  Fe  Fe61  1  0.711005  0.542488  0.656606  1
  Fe  Fe62  1  0.488444  0.097580  0.631691  1
  Fe  Fe63  1  0.599945  0.820509  0.644291  1
  Fe  Fe64  1  0.822024  0.264430  0.669076  1
  Fe  Fe65  1  0.543986  0.708023  0.693816  1
  Fe  Fe66  1  0.769333  0.158866  0.718067  1
  Fe  Fe67  1  0.656159  0.432326  0.706133  1
  Fe  Fe68  1  0.433027  0.986345  0.681950  1
  Fe  Fe69  1  0.156159  0.432326  0.706133  1
  Fe  Fe70  1  0.933027  0.986345  0.681950  1
  Fe  Fe71  1  0.043986  0.708023  0.693816  1
  Fe  Fe72  1  0.269333  0.158866  0.718067  1
