# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.38465745
_cell_length_b   7.12969166
_cell_length_c   60.45029527
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe39
_cell_volume   1001.74453101
_cell_formula_units_Z   39
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  0.734177  0.208968  0.195721  1
  Fe  Fe2  1  0.854577  0.552050  0.192956  1
  Fe  Fe3  1  0.977478  0.895721  0.190308  1
  Fe  Fe4  1  1.173942  0.050410  0.226980  1
  Fe  Fe5  1  0.304071  0.397126  0.224945  1
  Fe  Fe6  1  0.428384  0.742528  0.222337  1
  Fe  Fe7  1  0.621291  0.894117  0.258330  1
  Fe  Fe8  1  0.748095  0.239520  0.255790  1
  Fe  Fe9  1  0.876224  0.585999  0.253355  1
  Fe  Fe10  1  1.063089  0.736410  0.289485  1
  Fe  Fe11  1  1.196645  0.083771  0.286899  1
  Fe  Fe12  1  0.322231  0.429116  0.284476  1
  Fe  Fe13  1  0.506641  0.580085  0.320808  1
  Fe  Fe14  1  0.637607  0.925621  0.317699  1
  Fe  Fe15  1  0.772952  0.273752  0.315706  1
  Fe  Fe16  1  0.939765  0.426271  0.353048  1
  Fe  Fe17  1  1.085130  0.773494  0.349660  1
  Fe  Fe18  1  0.214876  0.114838  0.346273  1
  Fe  Fe19  1  0.428184  0.410497  0.387715  1
  Fe  Fe20  1  0.568891  0.752760  0.384057  1
  Fe  Fe21  1  0.709598  0.095024  0.380399  1
  Fe  Fe22  1  0.922906  0.390682  0.421841  1
  Fe  Fe23  1  1.052652  0.732027  0.418454  1
  Fe  Fe24  1  1.198016  0.079250  0.415066  1
  Fe  Fe25  1  0.364830  0.231769  0.452408  1
  Fe  Fe26  1  0.500175  0.579899  0.450415  1
  Fe  Fe27  1  0.631141  0.925436  0.447306  1
  Fe  Fe28  1  0.815551  0.076405  0.483638  1
  Fe  Fe29  1  0.941136  0.421749  0.481215  1
  Fe  Fe30  1  1.074693  0.769111  0.478629  1
  Fe  Fe31  1  0.261558  0.919522  0.514759  1
  Fe  Fe32  1  0.389686  0.266001  0.512324  1
  Fe  Fe33  1  0.516491  0.611404  0.509784  1
  Fe  Fe34  1  0.709397  0.762993  0.545777  1
  Fe  Fe35  1  0.833711  0.108394  0.543169  1
  Fe  Fe36  1  0.963840  0.455111  0.541134  1
  Fe  Fe37  1  1.160303  0.609800  0.577806  1
  Fe  Fe38  1  0.283205  0.953471  0.575158  1
  Fe  Fe39  1  0.403605  0.296553  0.572393  1
