# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74609023
_cell_length_b   6.80588677
_cell_length_c   75.17173550
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe90
_cell_volume   2233.57198331
_cell_formula_units_Z   90
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  0.893374  0.864819  0.096391  1
  Fe  Fe2  1  0.393374  0.864819  0.096391  1
  Fe  Fe3  1  0.963985  0.216870  0.085847  1
  Fe  Fe4  1  0.947221  0.505453  0.106225  1
  Fe  Fe5  1  0.463985  0.216870  0.085847  1
  Fe  Fe6  1  0.447221  0.505453  0.106225  1
  Fe  Fe7  1  0.673710  0.795444  0.127106  1
  Fe  Fe8  1  0.173710  0.795444  0.127106  1
  Fe  Fe9  1  0.871845  0.157305  0.117452  1
  Fe  Fe10  1  0.596141  0.447843  0.137715  1
  Fe  Fe11  1  0.371845  0.157305  0.117452  1
  Fe  Fe12  1  1.096141  0.447843  0.137715  1
  Fe  Fe13  1  0.537424  0.734864  0.157752  1
  Fe  Fe14  1  1.037424  0.734864  0.157752  1
  Fe  Fe15  1  0.677367  0.087940  0.147458  1
  Fe  Fe16  1  0.397542  0.382296  0.168026  1
  Fe  Fe17  1  0.177367  0.087940  0.147458  1
  Fe  Fe18  1  0.897542  0.382296  0.168026  1
  Fe  Fe19  1  0.401390  0.675268  0.188437  1
  Fe  Fe20  1  0.901390  0.675268  0.188437  1
  Fe  Fe21  1  0.478610  1.021935  0.177735  1
  Fe  Fe22  1  0.202581  0.311263  0.197970  1
  Fe  Fe23  1  0.978610  1.021935  0.177735  1
  Fe  Fe24  1  0.702581  0.311263  0.197970  1
  Fe  Fe25  1  0.185919  0.602998  0.218161  1
  Fe  Fe26  1  0.685919  0.602998  0.218161  1
  Fe  Fe27  1  0.125092  0.967174  0.209059  1
  Fe  Fe28  1  1.108459  0.258898  0.229249  1
  Fe  Fe29  1  0.625092  0.967174  0.209059  1
  Fe  Fe30  1  0.608459  0.258898  0.229249  1
  Fe  Fe31  1  0.832433  0.548233  0.249483  1
  Fe  Fe32  1  0.332433  0.548233  0.249483  1
  Fe  Fe33  1  0.909593  0.894895  0.238786  1
  Fe  Fe34  1  0.913494  0.187904  0.259191  1
  Fe  Fe35  1  0.409593  0.894895  0.238786  1
  Fe  Fe36  1  0.413494  0.187904  0.259191  1
  Fe  Fe37  1  0.633654  0.482490  0.279764  1
  Fe  Fe38  1  0.133654  0.482490  0.279764  1
  Fe  Fe39  1  0.773585  0.835161  0.269476  1
  Fe  Fe40  1  0.714742  0.122139  0.289460  1
  Fe  Fe41  1  0.273585  0.835161  0.269476  1
  Fe  Fe42  1  0.214742  0.122139  0.289460  1
  Fe  Fe43  1  0.438487  0.411421  0.309711  1
  Fe  Fe44  1  0.938487  0.411421  0.309711  1
  Fe  Fe45  1  0.637737  0.775433  0.300172  1
  Fe  Fe46  1  0.361394  1.067545  0.320764  1
  Fe  Fe47  1  0.137737  0.775433  0.300172  1
  Fe  Fe48  1  0.861394  1.067545  0.320764  1
  Fe  Fe49  1  0.342345  0.360036  0.341014  1
  Fe  Fe50  1  0.842345  0.360036  0.341014  1
  Fe  Fe51  1  0.422821  0.702785  0.329915  1
  Fe  Fe52  1  0.149285  0.994257  0.350379  1
  Fe  Fe53  1  0.922821  0.702785  0.329915  1
  Fe  Fe54  1  0.649285  0.994257  0.350379  1
  Fe  Fe55  1  0.131018  0.286432  0.370646  1
  Fe  Fe56  1  0.631018  0.286432  0.370646  1
  Fe  Fe57  1  1.069123  0.651745  0.361426  1
  Fe  Fe58  1  1.050858  0.943919  0.381693  1
  Fe  Fe59  1  0.569123  0.651745  0.361426  1
  Fe  Fe60  1  0.550858  0.943919  0.381693  1
  Fe  Fe61  1  0.777322  0.235394  0.402157  1
  Fe  Fe62  1  0.277322  0.235394  0.402157  1
  Fe  Fe63  1  0.857794  0.578141  0.391058  1
  Fe  Fe64  1  0.838753  0.870626  0.411308  1
  Fe  Fe65  1  0.357794  0.578141  0.391058  1
  Fe  Fe66  1  0.338753  0.870626  0.411308  1
  Fe  Fe67  1  0.562437  0.162750  0.431897  1
  Fe  Fe68  1  1.062437  0.162750  0.431897  1
  Fe  Fe69  1  0.761637  0.526765  0.422361  1
  Fe  Fe70  1  0.485373  0.816037  0.442615  1
  Fe  Fe71  1  0.261637  0.526765  0.422361  1
  Fe  Fe72  1  0.985373  0.816037  0.442615  1
  Fe  Fe73  1  0.426567  0.103138  0.462588  1
  Fe  Fe74  1  0.926567  0.103138  0.462588  1
  Fe  Fe75  1  0.566472  0.455666  0.452310  1
  Fe  Fe76  1  0.286626  0.750029  0.472883  1
  Fe  Fe77  1  1.066472  0.455666  0.452310  1
  Fe  Fe78  1  0.786626  0.750029  0.472883  1
  Fe  Fe79  1  0.290285  1.042536  0.493234  1
  Fe  Fe80  1  0.790285  1.042536  0.493234  1
  Fe  Fe81  1  0.367856  0.390138  0.482624  1
  Fe  Fe82  1  1.092146  0.680674  0.502888  1
  Fe  Fe83  1  0.867856  0.390138  0.482624  1
  Fe  Fe84  1  0.592146  0.680674  0.502888  1
  Fe  Fe85  1  1.070618  0.973161  0.523949  1
  Fe  Fe86  1  0.570618  0.973161  0.523949  1
  Fe  Fe87  1  1.016773  0.332527  0.514115  1
  Fe  Fe88  1  1.000007  0.621109  0.534493  1
  Fe  Fe89  1  0.516773  0.332527  0.514115  1
  Fe  Fe90  1  0.500007  0.621109  0.534493  1
