# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13943497
_cell_length_b   11.45226763
_cell_length_c   45.68808650
_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   2621.02785093
_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  0.219674  0.721693  0.290881  1
  Fe  Fe2  1  0.440142  0.062087  0.307667  1
  Fe  Fe3  1  0.673844  0.393007  0.337874  1
  Fe  Fe4  1  0.554338  0.860980  0.324246  1
  Fe  Fe5  1  0.375314  0.270940  0.300723  1
  Fe  Fe6  1  0.472838  0.522753  0.304912  1
  Fe  Fe7  1  0.054338  0.860980  0.324246  1
  Fe  Fe8  1  0.875314  0.270940  0.300723  1
  Fe  Fe9  1  0.972838  0.522753  0.304912  1
  Fe  Fe10  1  0.719674  0.721693  0.290881  1
  Fe  Fe11  1  0.940142  0.062087  0.307667  1
  Fe  Fe12  1  0.173844  0.393007  0.337874  1
  Fe  Fe13  1  0.814262  0.659508  0.339496  1
  Fe  Fe14  1  0.877468  0.989255  0.359404  1
  Fe  Fe15  1  0.020720  0.322485  0.384864  1
  Fe  Fe16  1  0.135376  0.791108  0.373874  1
  Fe  Fe17  1  0.687895  0.187554  0.347308  1
  Fe  Fe18  1  0.995978  0.525758  0.371135  1
  Fe  Fe19  1  0.635376  0.791108  0.373874  1
  Fe  Fe20  1  0.187895  0.187554  0.347308  1
  Fe  Fe21  1  0.495978  0.525758  0.371135  1
  Fe  Fe22  1  0.314262  0.659508  0.339496  1
  Fe  Fe23  1  0.377468  0.989255  0.359404  1
  Fe  Fe24  1  0.520720  0.322485  0.384864  1
  Fe  Fe25  1  0.314496  0.656761  0.405548  1
  Fe  Fe26  1  0.458625  0.924061  0.408795  1
  Fe  Fe27  1  0.635653  0.250640  0.432640  1
  Fe  Fe28  1  0.625595  0.787032  0.440153  1
  Fe  Fe29  1  0.278781  0.122316  0.395529  1
  Fe  Fe30  1  0.342612  0.454801  0.419492  1
  Fe  Fe31  1  0.125595  0.787032  0.440153  1
  Fe  Fe32  1  0.778781  0.122316  0.395529  1
  Fe  Fe33  1  0.842612  0.454801  0.419492  1
  Fe  Fe34  1  0.814496  0.656761  0.405548  1
  Fe  Fe35  1  0.958625  0.924061  0.408795  1
  Fe  Fe36  1  0.135653  0.250640  0.432640  1
  Fe  Fe37  1  0.654957  0.585604  0.454172  1
  Fe  Fe38  1  0.918652  0.914494  0.475706  1
  Fe  Fe39  1  1.003824  0.183817  0.481180  1
  Fe  Fe40  1  0.960633  0.715175  0.489071  1
  Fe  Fe41  1  0.736481  0.051213  0.445945  1
  Fe  Fe42  1  0.943771  0.383342  0.467663  1
  Fe  Fe43  1  0.460633  0.715175  0.489071  1
  Fe  Fe44  1  0.236481  0.051213  0.445945  1
  Fe  Fe45  1  0.443771  0.383342  0.467663  1
  Fe  Fe46  1  0.154957  0.585604  0.454172  1
  Fe  Fe47  1  0.418652  0.914494  0.475706  1
  Fe  Fe48  1  0.503824  0.183817  0.481180  1
  Fe  Fe49  1  0.244103  0.514307  0.502915  1
  Fe  Fe50  1  0.260965  0.846140  0.524323  1
  Fe  Fe51  1  0.468255  0.178268  0.546041  1
  Fe  Fe52  1  0.549778  0.643878  0.537814  1
  Fe  Fe53  1  0.200912  0.045665  0.510806  1
  Fe  Fe54  1  0.286084  0.314988  0.516280  1
  Fe  Fe55  1  0.049778  0.643878  0.537814  1
  Fe  Fe56  1  0.700912  0.045665  0.510806  1
  Fe  Fe57  1  0.786084  0.314988  0.516280  1
  Fe  Fe58  1  0.744103  0.514307  0.502915  1
  Fe  Fe59  1  0.760965  0.846140  0.524323  1
  Fe  Fe60  1  0.968255  0.178268  0.546041  1
  Fe  Fe61  1  0.579141  0.442449  0.551833  1
  Fe  Fe62  1  0.862124  0.774680  0.572495  1
  Fe  Fe63  1  0.925955  0.107166  0.596457  1
  Fe  Fe64  1  0.890240  0.572720  0.586438  1
  Fe  Fe65  1  0.569083  0.978842  0.559346  1
  Fe  Fe66  1  0.746111  0.305421  0.583191  1
  Fe  Fe67  1  0.390240  0.572720  0.586438  1
  Fe  Fe68  1  0.069083  0.978842  0.559346  1
  Fe  Fe69  1  0.246111  0.305421  0.583191  1
  Fe  Fe70  1  0.079141  0.442449  0.551833  1
  Fe  Fe71  1  0.362124  0.774680  0.572495  1
  Fe  Fe72  1  0.425955  0.107166  0.596457  1
  Fe  Fe73  1  0.069360  0.438373  0.618113  1
  Fe  Fe74  1  0.208758  0.703723  0.620851  1
  Fe  Fe75  1  0.516841  0.041927  0.644679  1
  Fe  Fe76  1  0.390474  0.569974  0.652490  1
  Fe  Fe77  1  0.184016  0.906996  0.607122  1
  Fe  Fe78  1  0.327268  0.240227  0.632582  1
  Fe  Fe79  1  0.890474  0.569974  0.652490  1
  Fe  Fe80  1  0.684016  0.906996  0.607122  1
  Fe  Fe81  1  0.827268  0.240227  0.632582  1
  Fe  Fe82  1  0.569360  0.438373  0.618113  1
  Fe  Fe83  1  0.708758  0.703723  0.620851  1
  Fe  Fe84  1  0.016841  0.041927  0.644679  1
  Fe  Fe85  1  0.650398  0.368501  0.667741  1
  Fe  Fe86  1  0.731898  0.706728  0.687074  1
  Fe  Fe87  1  0.829422  0.958541  0.691263  1
  Fe  Fe88  1  0.985062  0.507788  0.701106  1
  Fe  Fe89  1  0.530892  0.836475  0.654112  1
  Fe  Fe90  1  0.764594  0.167394  0.684320  1
  Fe  Fe91  1  0.485062  0.507788  0.701106  1
  Fe  Fe92  1  0.030892  0.836475  0.654112  1
  Fe  Fe93  1  0.264594  0.167394  0.684320  1
  Fe  Fe94  1  0.150398  0.368501  0.667741  1
  Fe  Fe95  1  0.231898  0.706728  0.687074  1
  Fe  Fe96  1  0.329422  0.958541  0.691263  1
