# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12944070
_cell_length_b   11.31790582
_cell_length_c   46.24639338
_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   Fe96
_cell_volume   2616.83151193
_cell_formula_units_Z   96
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  0.348892  0.839114  0.282483  1
  Fe  Fe2  1  0.483324  0.111573  0.292348  1
  Fe  Fe3  1  0.655004  0.453215  0.319675  1
  Fe  Fe4  1  0.655004  0.953215  0.319675  1
  Fe  Fe5  1  0.348892  0.339114  0.282483  1
  Fe  Fe6  1  0.483324  0.611573  0.292348  1
  Fe  Fe7  1  0.155004  0.953215  0.319675  1
  Fe  Fe8  1  0.848892  0.339114  0.282483  1
  Fe  Fe9  1  0.983324  0.611573  0.292348  1
  Fe  Fe10  1  0.848892  0.839114  0.282483  1
  Fe  Fe11  1  0.983324  0.111573  0.292348  1
  Fe  Fe12  1  0.155004  0.453215  0.319675  1
  Fe  Fe13  1  0.790880  0.730281  0.329749  1
  Fe  Fe14  1  0.962403  0.071154  0.355569  1
  Fe  Fe15  1  0.097985  0.347604  0.366984  1
  Fe  Fe16  1  0.097985  0.847604  0.366984  1
  Fe  Fe17  1  0.790880  0.230281  0.329749  1
  Fe  Fe18  1  0.962403  0.571154  0.355569  1
  Fe  Fe19  1  0.597985  0.847604  0.366984  1
  Fe  Fe20  1  0.290880  0.230281  0.329749  1
  Fe  Fe21  1  0.462403  0.571154  0.355569  1
  Fe  Fe22  1  0.290880  0.730281  0.329749  1
  Fe  Fe23  1  0.462403  0.071154  0.355569  1
  Fe  Fe24  1  0.597985  0.347604  0.366984  1
  Fe  Fe25  1  0.269010  0.687194  0.392381  1
  Fe  Fe26  1  0.405978  0.966076  0.403679  1
  Fe  Fe27  1  0.576527  0.304932  0.429093  1
  Fe  Fe28  1  0.576527  0.804932  0.429093  1
  Fe  Fe29  1  0.269010  0.187194  0.392381  1
  Fe  Fe30  1  0.405978  0.466076  0.403679  1
  Fe  Fe31  1  0.076527  0.804932  0.429093  1
  Fe  Fe32  1  0.769010  0.187194  0.392381  1
  Fe  Fe33  1  0.905978  0.466076  0.403679  1
  Fe  Fe34  1  0.769010  0.687194  0.392381  1
  Fe  Fe35  1  0.905978  0.966076  0.403679  1
  Fe  Fe36  1  0.076527  0.304932  0.429093  1
  Fe  Fe37  1  0.713444  0.583624  0.440554  1
  Fe  Fe38  1  0.883971  0.922431  0.465868  1
  Fe  Fe39  1  0.021041  0.201378  0.477341  1
  Fe  Fe40  1  0.021041  0.701378  0.477341  1
  Fe  Fe41  1  0.713444  0.083624  0.440554  1
  Fe  Fe42  1  0.883971  0.422431  0.465868  1
  Fe  Fe43  1  0.521041  0.701378  0.477341  1
  Fe  Fe44  1  0.213444  0.083624  0.440554  1
  Fe  Fe45  1  0.383971  0.422431  0.465868  1
  Fe  Fe46  1  0.213444  0.583624  0.440554  1
  Fe  Fe47  1  0.383971  0.922431  0.465868  1
  Fe  Fe48  1  0.521041  0.201378  0.477341  1
  Fe  Fe49  1  0.191508  0.540085  0.502659  1
  Fe  Fe50  1  0.328578  0.819032  0.514132  1
  Fe  Fe51  1  0.499104  0.157839  0.539446  1
  Fe  Fe52  1  0.499104  0.657839  0.539446  1
  Fe  Fe53  1  0.191508  0.040085  0.502659  1
  Fe  Fe54  1  0.328578  0.319032  0.514132  1
  Fe  Fe55  1  0.999104  0.657839  0.539446  1
  Fe  Fe56  1  0.691508  0.040085  0.502659  1
  Fe  Fe57  1  0.828578  0.319032  0.514132  1
  Fe  Fe58  1  0.691508  0.540085  0.502659  1
  Fe  Fe59  1  0.828578  0.819032  0.514132  1
  Fe  Fe60  1  0.999104  0.157839  0.539446  1
  Fe  Fe61  1  0.636021  0.436531  0.550907  1
  Fe  Fe62  1  0.806571  0.775387  0.576321  1
  Fe  Fe63  1  0.943539  0.054269  0.587619  1
  Fe  Fe64  1  0.943539  0.554269  0.587619  1
  Fe  Fe65  1  0.636021  0.936531  0.550907  1
  Fe  Fe66  1  0.806571  0.275387  0.576321  1
  Fe  Fe67  1  0.443539  0.554269  0.587619  1
  Fe  Fe68  1  0.136021  0.936531  0.550907  1
  Fe  Fe69  1  0.306571  0.275387  0.576321  1
  Fe  Fe70  1  0.136021  0.436531  0.550907  1
  Fe  Fe71  1  0.306571  0.775387  0.576321  1
  Fe  Fe72  1  0.443539  0.054269  0.587619  1
  Fe  Fe73  1  0.114563  0.393859  0.613016  1
  Fe  Fe74  1  0.250145  0.670309  0.624431  1
  Fe  Fe75  1  0.421669  0.011182  0.650251  1
  Fe  Fe76  1  0.421669  0.511182  0.650251  1
  Fe  Fe77  1  0.114563  0.893859  0.613016  1
  Fe  Fe78  1  0.250145  0.170309  0.624431  1
  Fe  Fe79  1  0.921669  0.511182  0.650251  1
  Fe  Fe80  1  0.614563  0.893859  0.613016  1
  Fe  Fe81  1  0.750145  0.170309  0.624431  1
  Fe  Fe82  1  0.614563  0.393859  0.613016  1
  Fe  Fe83  1  0.750145  0.670309  0.624431  1
  Fe  Fe84  1  0.921669  0.011182  0.650251  1
  Fe  Fe85  1  0.557545  0.288248  0.660325  1
  Fe  Fe86  1  0.729224  0.629891  0.687652  1
  Fe  Fe87  1  0.863657  0.902349  0.697517  1
  Fe  Fe88  1  0.863657  0.402349  0.697517  1
  Fe  Fe89  1  0.557545  0.788248  0.660325  1
  Fe  Fe90  1  0.729224  0.129891  0.687652  1
  Fe  Fe91  1  0.363657  0.402349  0.697517  1
  Fe  Fe92  1  0.057545  0.788248  0.660325  1
  Fe  Fe93  1  0.229224  0.129891  0.687652  1
  Fe  Fe94  1  0.057545  0.288248  0.660325  1
  Fe  Fe95  1  0.229224  0.629891  0.687652  1
  Fe  Fe96  1  0.363657  0.902349  0.697517  1
