# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08558400
_cell_length_b   6.39763847
_cell_length_c   47.88003300
_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   Fe44
_cell_volume   1187.27010847
_cell_formula_units_Z   44
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  0.644219  0.395446  0.303090  1
  Fe  Fe2  1  0.866051  0.840491  0.328433  1
  Fe  Fe3  1  0.009893  0.127998  0.292448  1
  Fe  Fe4  1  0.267140  0.641739  0.310165  1
  Fe  Fe5  1  0.085128  0.278065  0.339010  1
  Fe  Fe6  1  0.313256  0.735835  0.361904  1
  Fe  Fe7  1  0.469587  0.048329  0.326970  1
  Fe  Fe8  1  0.696269  0.500302  0.351965  1
  Fe  Fe9  1  0.520914  0.160256  0.374804  1
  Fe  Fe10  1  0.749291  0.624447  0.398815  1
  Fe  Fe11  1  0.925294  0.966229  0.375302  1
  Fe  Fe12  1  0.132292  0.386542  0.387204  1
  Fe  Fe13  1  0.983487  0.089338  0.422552  1
  Fe  Fe14  1  0.195696  0.513035  0.434048  1
  Fe  Fe15  1  0.368535  0.860910  0.410051  1
  Fe  Fe16  1  0.581047  0.285297  0.422523  1
  Fe  Fe17  1  0.430514  0.984729  0.457540  1
  Fe  Fe18  1  0.641551  0.412675  0.470870  1
  Fe  Fe19  1  0.813131  0.748067  0.445566  1
  Fe  Fe20  1  0.040099  0.207106  0.469570  1
  Fe  Fe21  1  0.865362  0.863974  0.493148  1
  Fe  Fe22  1  0.102057  0.337373  0.516679  1
  Fe  Fe23  1  0.252460  0.636895  0.481290  1
  Fe  Fe24  1  0.489155  0.110295  0.504820  1
  Fe  Fe25  1  0.314418  0.767163  0.528399  1
  Fe  Fe26  1  0.541386  0.226201  0.552403  1
  Fe  Fe27  1  0.712965  0.561593  0.527098  1
  Fe  Fe28  1  0.924003  0.989539  0.540428  1
  Fe  Fe29  1  0.773470  0.688972  0.575445  1
  Fe  Fe30  1  0.985982  0.113359  0.587918  1
  Fe  Fe31  1  0.158820  0.461234  0.563920  1
  Fe  Fe32  1  0.371030  0.884931  0.575417  1
  Fe  Fe33  1  0.222225  0.587726  0.610765  1
  Fe  Fe34  1  0.429223  0.008040  0.622667  1
  Fe  Fe35  1  0.605226  0.349822  0.599153  1
  Fe  Fe36  1  0.833603  0.814013  0.623164  1
  Fe  Fe37  1  0.658248  0.473967  0.646003  1
  Fe  Fe38  1  0.884929  0.925940  0.670998  1
  Fe  Fe39  1  0.041261  0.238433  0.636064  1
  Fe  Fe40  1  0.269389  0.696203  0.658958  1
  Fe  Fe41  1  0.087377  0.332529  0.687804  1
  Fe  Fe42  1  0.344624  0.846271  0.705520  1
  Fe  Fe43  1  0.488466  0.133777  0.669536  1
  Fe  Fe44  1  0.710298  0.578822  0.694879  1
