# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99237170
_cell_length_b   10.95227019
_cell_length_c   48.37600275
_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   Fe108
_cell_volume   2578.11831623
_cell_formula_units_Z   108
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  0.695107  0.893306  0.280568  1
  Fe  Fe2  1  0.844541  0.192194  0.296115  1
  Fe  Fe3  1  0.004702  0.512466  0.315939  1
  Fe  Fe4  1  0.844541  0.692194  0.296115  1
  Fe  Fe5  1  0.004702  0.012466  0.315939  1
  Fe  Fe6  1  0.695107  0.393306  0.280568  1
  Fe  Fe7  1  0.344541  0.692194  0.296115  1
  Fe  Fe8  1  0.504702  0.012466  0.315939  1
  Fe  Fe9  1  0.195107  0.393306  0.280568  1
  Fe  Fe10  1  0.195107  0.893306  0.280568  1
  Fe  Fe11  1  0.344541  0.192194  0.296115  1
  Fe  Fe12  1  0.504702  0.512466  0.315939  1
  Fe  Fe13  1  0.160161  0.824118  0.330497  1
  Fe  Fe14  1  0.319695  0.143194  0.348146  1
  Fe  Fe15  1  0.475204  0.455503  0.364579  1
  Fe  Fe16  1  0.319695  0.643194  0.348146  1
  Fe  Fe17  1  0.475204  0.955503  0.364579  1
  Fe  Fe18  1  0.160161  0.324118  0.330497  1
  Fe  Fe19  1  0.819695  0.643194  0.348146  1
  Fe  Fe20  1  0.975204  0.955503  0.364579  1
  Fe  Fe21  1  0.660161  0.324118  0.330497  1
  Fe  Fe22  1  0.660161  0.824118  0.330497  1
  Fe  Fe23  1  0.819695  0.143194  0.348146  1
  Fe  Fe24  1  0.975204  0.455503  0.364579  1
  Fe  Fe25  1  0.633593  0.772266  0.381290  1
  Fe  Fe26  1  0.790505  0.086937  0.397836  1
  Fe  Fe27  1  0.948100  0.402498  0.414584  1
  Fe  Fe28  1  0.790505  0.586937  0.397836  1
  Fe  Fe29  1  0.948100  0.902498  0.414584  1
  Fe  Fe30  1  0.633593  0.272266  0.381290  1
  Fe  Fe31  1  0.290505  0.586937  0.397836  1
  Fe  Fe32  1  0.448100  0.902498  0.414584  1
  Fe  Fe33  1  0.133593  0.272266  0.381290  1
  Fe  Fe34  1  0.133593  0.772266  0.381290  1
  Fe  Fe35  1  0.290505  0.086937  0.397836  1
  Fe  Fe36  1  0.448100  0.402498  0.414584  1
  Fe  Fe37  1  0.105328  0.717575  0.431160  1
  Fe  Fe38  1  0.262809  0.033007  0.447836  1
  Fe  Fe39  1  0.420115  0.348188  0.464469  1
  Fe  Fe40  1  0.262809  0.533007  0.447836  1
  Fe  Fe41  1  0.420115  0.848188  0.464469  1
  Fe  Fe42  1  0.105328  0.217575  0.431160  1
  Fe  Fe43  1  0.762809  0.533007  0.447836  1
  Fe  Fe44  1  0.920115  0.848188  0.464469  1
  Fe  Fe45  1  0.605328  0.217575  0.431160  1
  Fe  Fe46  1  0.605328  0.717575  0.431160  1
  Fe  Fe47  1  0.762809  0.033007  0.447836  1
  Fe  Fe48  1  0.920115  0.348188  0.464469  1
  Fe  Fe49  1  0.577523  0.663513  0.481118  1
  Fe  Fe50  1  0.734887  0.978778  0.497761  1
  Fe  Fe51  1  0.892252  0.294044  0.514404  1
  Fe  Fe52  1  0.734887  0.478778  0.497761  1
  Fe  Fe53  1  0.892252  0.794044  0.514404  1
  Fe  Fe54  1  0.577523  0.163513  0.481118  1
  Fe  Fe55  1  0.234887  0.478778  0.497761  1
  Fe  Fe56  1  0.392252  0.794044  0.514404  1
  Fe  Fe57  1  0.077523  0.163513  0.481118  1
  Fe  Fe58  1  0.077523  0.663513  0.481118  1
  Fe  Fe59  1  0.234887  0.978778  0.497761  1
  Fe  Fe60  1  0.392252  0.294044  0.514404  1
  Fe  Fe61  1  0.049660  0.609368  0.531053  1
  Fe  Fe62  1  0.206966  0.924549  0.547685  1
  Fe  Fe63  1  0.364446  0.239982  0.564362  1
  Fe  Fe64  1  0.206966  0.424549  0.547685  1
  Fe  Fe65  1  0.364446  0.739982  0.564362  1
  Fe  Fe66  1  0.049660  0.109368  0.531053  1
  Fe  Fe67  1  0.706966  0.424549  0.547685  1
  Fe  Fe68  1  0.864446  0.739982  0.564362  1
  Fe  Fe69  1  0.549660  0.109368  0.531053  1
  Fe  Fe70  1  0.549660  0.609368  0.531053  1
  Fe  Fe71  1  0.706966  0.924549  0.547685  1
  Fe  Fe72  1  0.864446  0.239982  0.564362  1
  Fe  Fe73  1  0.521675  0.555058  0.580937  1
  Fe  Fe74  1  0.679270  0.870619  0.597686  1
  Fe  Fe75  1  0.836182  0.185290  0.614232  1
  Fe  Fe76  1  0.679270  0.370619  0.597686  1
  Fe  Fe77  1  0.836182  0.685290  0.614232  1
  Fe  Fe78  1  0.521675  0.055058  0.580937  1
  Fe  Fe79  1  0.179270  0.370619  0.597686  1
  Fe  Fe80  1  0.336182  0.685290  0.614232  1
  Fe  Fe81  1  0.021675  0.055058  0.580937  1
  Fe  Fe82  1  0.021675  0.555058  0.580937  1
  Fe  Fe83  1  0.179270  0.870619  0.597686  1
  Fe  Fe84  1  0.336182  0.185290  0.614232  1
  Fe  Fe85  1  0.994571  0.502053  0.630943  1
  Fe  Fe86  1  0.150079  0.814362  0.647376  1
  Fe  Fe87  1  0.309614  0.133438  0.665025  1
  Fe  Fe88  1  0.150079  0.314362  0.647376  1
  Fe  Fe89  1  0.309614  0.633438  0.665025  1
  Fe  Fe90  1  0.994571  1.002053  0.630943  1
  Fe  Fe91  1  0.650079  0.314362  0.647376  1
  Fe  Fe92  1  0.809614  0.633438  0.665025  1
  Fe  Fe93  1  0.494571  1.002053  0.630943  1
  Fe  Fe94  1  0.494571  0.502053  0.630943  1
  Fe  Fe95  1  0.650079  0.814362  0.647376  1
  Fe  Fe96  1  0.809614  0.133438  0.665025  1
  Fe  Fe97  1  0.465072  0.445091  0.679583  1
  Fe  Fe98  1  0.625234  0.765362  0.699406  1
  Fe  Fe99  1  0.774667  0.064250  0.714954  1
  Fe  Fe100  1  0.625234  0.265362  0.699406  1
  Fe  Fe101  1  0.774667  0.564250  0.714954  1
  Fe  Fe102  1  0.465072  0.945091  0.679583  1
  Fe  Fe103  1  0.125234  0.265362  0.699406  1
  Fe  Fe104  1  0.274667  0.564250  0.714954  1
  Fe  Fe105  1  0.965072  0.945091  0.679583  1
  Fe  Fe106  1  0.965072  0.445091  0.679583  1
  Fe  Fe107  1  0.125234  0.765362  0.699406  1
  Fe  Fe108  1  0.274667  0.064250  0.714954  1
