# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57586894
_cell_length_b   8.70637672
_cell_length_c   48.39194274
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.66748238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1072.86705277
_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  0.819174  0.650291  0.306339  1
  Fe  Fe2  1  0.583627  0.184302  0.284512  1
  Fe  Fe3  1  0.447282  0.904676  0.301917  1
  Fe  Fe4  1  0.212722  0.438562  0.281381  1
  Fe  Fe5  1  0.289009  0.582058  0.351367  1
  Fe  Fe6  1  0.050522  0.114196  0.328540  1
  Fe  Fe7  1  0.919189  0.837756  0.347361  1
  Fe  Fe8  1  0.680425  0.370705  0.325475  1
  Fe  Fe9  1  0.756965  0.511687  0.396968  1
  Fe  Fe10  1  0.522946  0.046252  0.374142  1
  Fe  Fe11  1  0.386254  0.767694  0.393036  1
  Fe  Fe12  1  0.151203  0.302217  0.370349  1
  Fe  Fe13  1  0.225248  0.441775  0.442543  1
  Fe  Fe14  1  0.991173  0.976613  0.419737  1
  Fe  Fe15  1  0.854249  0.697801  0.438656  1
  Fe  Fe16  1  0.620074  0.232645  0.415881  1
  Fe  Fe17  1  0.693406  0.371932  0.488125  1
  Fe  Fe18  1  0.459333  0.906834  0.465328  1
  Fe  Fe19  1  0.322373  0.627953  0.484248  1
  Fe  Fe20  1  0.088286  0.162850  0.461456  1
  Fe  Fe21  1  0.161562  0.302111  0.533709  1
  Fe  Fe22  1  0.927475  0.837008  0.510917  1
  Fe  Fe23  1  0.790515  0.558127  0.529838  1
  Fe  Fe24  1  0.556442  0.093030  0.507040  1
  Fe  Fe25  1  0.629774  0.232316  0.579284  1
  Fe  Fe26  1  0.395599  0.767161  0.556509  1
  Fe  Fe27  1  0.258675  0.488348  0.575428  1
  Fe  Fe28  1  0.024600  0.023187  0.552622  1
  Fe  Fe29  1  0.098645  0.162744  0.624816  1
  Fe  Fe30  1  0.863594  0.697267  0.602129  1
  Fe  Fe31  1  0.726902  0.418709  0.621024  1
  Fe  Fe32  1  0.492883  0.953274  0.598197  1
  Fe  Fe33  1  0.569423  0.094257  0.669690  1
  Fe  Fe34  1  0.330659  0.627205  0.647804  1
  Fe  Fe35  1  0.199326  0.350765  0.666625  1
  Fe  Fe36  1  0.960839  0.882904  0.643798  1
  Fe  Fe37  1  0.037126  0.026400  0.713785  1
  Fe  Fe38  1  0.802566  0.560286  0.693248  1
  Fe  Fe39  1  0.666221  0.280659  0.710654  1
  Fe  Fe40  1  0.430674  0.814670  0.688826  1
