# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14336846
_cell_length_b   8.14656822
_cell_length_c   49.10429348
_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   1951.92468704
_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  0.880619  0.380687  0.278363  1
  Fe  Fe2  1  0.100426  0.820374  0.301343  1
  Fe  Fe3  1  0.213892  0.547299  0.315396  1
  Fe  Fe4  1  0.989639  0.098765  0.289769  1
  Fe  Fe5  1  0.713892  0.547299  0.315396  1
  Fe  Fe6  1  0.489639  0.098765  0.289769  1
  Fe  Fe7  1  0.380619  0.380687  0.278363  1
  Fe  Fe8  1  0.600426  0.820374  0.301343  1
  Fe  Fe9  1  0.323495  0.266451  0.328680  1
  Fe  Fe10  1  0.546498  0.712503  0.353090  1
  Fe  Fe11  1  0.657605  0.434664  0.365756  1
  Fe  Fe12  1  0.434537  0.988555  0.340551  1
  Fe  Fe13  1  0.157605  0.434664  0.365756  1
  Fe  Fe14  1  0.934537  0.988555  0.340551  1
  Fe  Fe15  1  0.823495  0.266451  0.328680  1
  Fe  Fe16  1  0.046498  0.712503  0.353090  1
  Fe  Fe17  1  0.768164  0.155730  0.378207  1
  Fe  Fe18  1  0.990471  0.600310  0.403158  1
  Fe  Fe19  1  0.101481  0.322286  0.415608  1
  Fe  Fe20  1  0.879267  0.877928  0.390607  1
  Fe  Fe21  1  0.601481  0.322286  0.415608  1
  Fe  Fe22  1  0.379267  0.877928  0.390607  1
  Fe  Fe23  1  0.268164  0.155730  0.378207  1
  Fe  Fe24  1  0.490471  0.600310  0.403158  1
  Fe  Fe25  1  0.212504  0.044300  0.428049  1
  Fe  Fe26  1  0.434682  0.488595  0.453030  1
  Fe  Fe27  1  0.545722  0.210640  0.465478  1
  Fe  Fe28  1  0.323634  0.766534  0.440553  1
  Fe  Fe29  1  0.045722  0.210640  0.465478  1
  Fe  Fe30  1  0.823634  0.766534  0.440553  1
  Fe  Fe31  1  0.712504  0.044300  0.428049  1
  Fe  Fe32  1  0.934682  0.488595  0.453030  1
  Fe  Fe33  1  0.656823  0.932812  0.477962  1
  Fe  Fe34  1  0.878936  0.376971  0.502898  1
  Fe  Fe35  1  0.990014  0.099094  0.515378  1
  Fe  Fe36  1  0.767900  0.654935  0.490442  1
  Fe  Fe37  1  0.490014  0.099094  0.515378  1
  Fe  Fe38  1  0.267900  0.654935  0.490442  1
  Fe  Fe39  1  0.156823  0.932812  0.477962  1
  Fe  Fe40  1  0.378936  0.376971  0.502898  1
  Fe  Fe41  1  0.101115  0.821266  0.527862  1
  Fe  Fe42  1  0.323203  0.265372  0.552787  1
  Fe  Fe43  1  0.434333  0.987606  0.565292  1
  Fe  Fe44  1  0.212154  0.543311  0.540311  1
  Fe  Fe45  1  0.934333  0.987606  0.565292  1
  Fe  Fe46  1  0.712154  0.543311  0.540311  1
  Fe  Fe47  1  0.601115  0.821266  0.527862  1
  Fe  Fe48  1  0.823203  0.265372  0.552787  1
  Fe  Fe49  1  0.545356  0.709620  0.577733  1
  Fe  Fe50  1  0.767570  0.153978  0.602734  1
  Fe  Fe51  1  0.878673  0.876176  0.615133  1
  Fe  Fe52  1  0.656366  0.431596  0.590183  1
  Fe  Fe53  1  0.378673  0.876176  0.615133  1
  Fe  Fe54  1  0.156366  0.431596  0.590183  1
  Fe  Fe55  1  0.045356  0.709620  0.577733  1
  Fe  Fe56  1  0.267570  0.153978  0.602734  1
  Fe  Fe57  1  0.989232  0.597242  0.627584  1
  Fe  Fe58  1  0.212300  0.043351  0.652790  1
  Fe  Fe59  1  0.323342  0.765455  0.664660  1
  Fe  Fe60  1  0.100339  0.319403  0.640251  1
  Fe  Fe61  1  0.823342  0.765455  0.664660  1
  Fe  Fe62  1  0.600339  0.319403  0.640251  1
  Fe  Fe63  1  0.489232  0.597242  0.627584  1
  Fe  Fe64  1  0.712300  0.043351  0.652790  1
  Fe  Fe65  1  0.432945  0.484607  0.677944  1
  Fe  Fe66  1  0.657198  0.933141  0.703571  1
  Fe  Fe67  1  0.766218  0.651219  0.714977  1
  Fe  Fe68  1  0.546411  0.211532  0.691998  1
  Fe  Fe69  1  0.266218  0.651219  0.714977  1
  Fe  Fe70  1  0.046411  0.211532  0.691998  1
  Fe  Fe71  1  0.932945  0.484607  0.677944  1
  Fe  Fe72  1  0.157198  0.933141  0.703571  1
