# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57563667
_cell_length_b   8.70480345
_cell_length_c   48.39340010
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.66748239
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1072.608759
_cell_formula_units_Z   40
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  0.818877  0.650424  0.306302  1
  Fe  Fe2  1  0.583345  0.184445  0.284465  1
  Fe  Fe3  1  0.447036  0.904821  0.301875  1
  Fe  Fe4  1  0.212467  0.438738  0.281323  1
  Fe  Fe5  1  0.288919  0.582180  0.351339  1
  Fe  Fe6  1  0.050304  0.114350  0.328500  1
  Fe  Fe7  1  0.919198  0.837894  0.347324  1
  Fe  Fe8  1  0.680255  0.370872  0.325425  1
  Fe  Fe9  1  0.757004  0.511802  0.396942  1
  Fe  Fe10  1  0.522959  0.046381  0.374109  1
  Fe  Fe11  1  0.386323  0.767822  0.393006  1
  Fe  Fe12  1  0.151270  0.302354  0.370313  1
  Fe  Fe13  1  0.225309  0.441877  0.442522  1
  Fe  Fe14  1  0.991226  0.976727  0.419712  1
  Fe  Fe15  1  0.854336  0.697914  0.438632  1
  Fe  Fe16  1  0.620154  0.232765  0.415852  1
  Fe  Fe17  1  0.693482  0.372021  0.488110  1
  Fe  Fe18  1  0.459402  0.906932  0.465309  1
  Fe  Fe19  1  0.322474  0.628051  0.484230  1
  Fe  Fe20  1  0.088381  0.162956  0.461435  1
  Fe  Fe21  1  0.161651  0.302186  0.533700  1
  Fe  Fe22  1  0.927558  0.837091  0.510905  1
  Fe  Fe23  1  0.790629  0.558210  0.529826  1
  Fe  Fe24  1  0.556550  0.093121  0.507025  1
  Fe  Fe25  1  0.629877  0.232376  0.579283  1
  Fe  Fe26  1  0.395696  0.767228  0.556503  1
  Fe  Fe27  1  0.258806  0.488414  0.575423  1
  Fe  Fe28  1  0.024723  0.023264  0.552613  1
  Fe  Fe29  1  0.098762  0.162787  0.624822  1
  Fe  Fe30  1  0.863709  0.697320  0.602129  1
  Fe  Fe31  1  0.727072  0.418761  0.621026  1
  Fe  Fe32  1  0.493027  0.953340  0.598193  1
  Fe  Fe33  1  0.569776  0.094270  0.669710  1
  Fe  Fe34  1  0.330833  0.627248  0.647811  1
  Fe  Fe35  1  0.199728  0.350792  0.666635  1
  Fe  Fe36  1  0.961113  0.882962  0.643796  1
  Fe  Fe37  1  0.037564  0.026403  0.713813  1
  Fe  Fe38  1  0.802995  0.560321  0.693260  1
  Fe  Fe39  1  0.666687  0.280697  0.710671  1
  Fe  Fe40  1  0.431154  0.814717  0.688834  1
