# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.41370118
_cell_length_b   6.04518319
_cell_length_c   64.75246752
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe33
_cell_volume   944.820465712
_cell_formula_units_Z   33
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  0.337139  0.995774  0.193515  1
  Fe  Fe2  1  0.849041  0.728499  0.170322  1
  Fe  Fe3  1  0.565155  0.358892  0.181215  1
  Fe  Fe4  1  0.669367  0.902690  0.228940  1
  Fe  Fe5  1  0.136987  0.630701  0.205712  1
  Fe  Fe6  1  0.889946  0.268206  0.216999  1
  Fe  Fe7  1  -0.019545  0.811853  0.264693  1
  Fe  Fe8  1  0.457949  0.539687  0.241407  1
  Fe  Fe9  1  0.210220  0.173350  0.252342  1
  Fe  Fe10  1  0.275060  0.722609  0.300497  1
  Fe  Fe11  1  0.831824  0.445617  0.276754  1
  Fe  Fe12  1  0.473422  1.082833  0.288106  1
  Fe  Fe13  1  0.029973  0.638889  0.336296  1
  Fe  Fe14  1  0.630146  0.366426  0.312643  1
  Fe  Fe15  1  0.830006  1.002659  0.324462  1
  Fe  Fe16  1  0.829654  0.559517  0.372203  1
  Fe  Fe17  1  0.385068  0.282778  0.348435  1
  Fe  Fe18  1  0.186531  0.922516  0.360809  1
  Fe  Fe19  1  0.203911  0.465605  0.407623  1
  Fe  Fe20  1  0.678945  0.193560  0.384230  1
  Fe  Fe21  1  0.449452  0.831802  0.396548  1
  Fe  Fe22  1  0.530990  0.373306  0.443349  1
  Fe  Fe23  1  -0.010341  1.102345  0.419933  1
  Fe  Fe24  1  0.767278  0.737490  0.431889  1
  Fe  Fe25  1  0.854267  0.280303  0.478925  1
  Fe  Fe26  1  0.312248  1.009039  0.455488  1
  Fe  Fe27  1  0.087908  0.644796  0.467407  1
  Fe  Fe28  1  0.171285  0.188701  0.514474  1
  Fe  Fe29  1  0.635885  0.916438  0.491104  1
  Fe  Fe30  1  0.412112  0.551485  0.502955  1
  Fe  Fe31  1  0.457480  1.090889  0.549830  1
  Fe  Fe32  1  -0.031065  0.823801  0.526561  1
  Fe  Fe33  1  0.738894  0.460629  0.538789  1
