# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27399503
_cell_length_b   7.24054534
_cell_length_c   46.47107484
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe90
_cell_volume   2435.25583138
_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  0.182097  0.563248  0.300628  1
  Fe  Fe2  1  0.661752  0.229570  0.301415  1
  Fe  Fe3  1  0.515430  0.563248  0.300628  1
  Fe  Fe4  1  0.910439  0.896659  0.300448  1
  Fe  Fe5  1  0.995086  0.229570  0.301415  1
  Fe  Fe6  1  0.848763  0.563248  0.300628  1
  Fe  Fe7  1  0.243773  0.896659  0.300448  1
  Fe  Fe8  1  0.328419  0.229570  0.301415  1
  Fe  Fe9  1  0.577106  0.896659  0.300448  1
  Fe  Fe10  1  0.132982  0.386565  0.343725  1
  Fe  Fe11  1  0.439784  0.050682  0.343866  1
  Fe  Fe12  1  0.466315  0.386565  0.343725  1
  Fe  Fe13  1  0.686598  0.720843  0.343360  1
  Fe  Fe14  1  0.773117  0.050682  0.343866  1
  Fe  Fe15  1  0.799648  0.386565  0.343725  1
  Fe  Fe16  1  0.019931  0.720843  0.343360  1
  Fe  Fe17  1  0.106450  0.050682  0.343866  1
  Fe  Fe18  1  0.353265  0.720843  0.343360  1
  Fe  Fe19  1  0.976320  0.228682  0.386461  1
  Fe  Fe20  1  0.256410  0.895210  0.387092  1
  Fe  Fe21  1  0.309653  0.228682  0.386461  1
  Fe  Fe22  1  0.529082  0.563882  0.386825  1
  Fe  Fe23  1  0.589744  0.895210  0.387092  1
  Fe  Fe24  1  0.642986  0.228682  0.386461  1
  Fe  Fe25  1  0.862415  0.563882  0.386825  1
  Fe  Fe26  1  0.923077  0.895210  0.387092  1
  Fe  Fe27  1  0.195748  0.563882  0.386825  1
  Fe  Fe28  1  0.807881  0.072988  0.429798  1
  Fe  Fe29  1  0.086713  0.739788  0.430058  1
  Fe  Fe30  1  0.141214  0.072988  0.429798  1
  Fe  Fe31  1  0.364271  0.407357  0.429968  1
  Fe  Fe32  1  0.420046  0.739788  0.430058  1
  Fe  Fe33  1  0.474547  0.072988  0.429798  1
  Fe  Fe34  1  0.697605  0.407357  0.429968  1
  Fe  Fe35  1  0.753380  0.739788  0.430058  1
  Fe  Fe36  1  0.030938  0.407357  0.429968  1
  Fe  Fe37  1  0.640287  0.916827  0.472972  1
  Fe  Fe38  1  0.919017  0.584072  0.473071  1
  Fe  Fe39  1  0.973620  0.916827  0.472972  1
  Fe  Fe40  1  0.197626  0.251438  0.473172  1
  Fe  Fe41  1  0.252350  0.584072  0.473071  1
  Fe  Fe42  1  0.306953  0.916827  0.472972  1
  Fe  Fe43  1  0.530960  0.251438  0.473172  1
  Fe  Fe44  1  0.585683  0.584072  0.473071  1
  Fe  Fe45  1  0.864293  0.251438  0.473172  1
  Fe  Fe46  1  0.473582  0.760795  0.516150  1
  Fe  Fe47  1  0.751249  0.428441  0.516116  1
  Fe  Fe48  1  0.806915  0.760795  0.516150  1
  Fe  Fe49  1  0.030271  0.095265  0.516334  1
  Fe  Fe50  1  0.084582  0.428441  0.516116  1
  Fe  Fe51  1  0.140248  0.760795  0.516150  1
  Fe  Fe52  1  0.363604  0.095265  0.516334  1
  Fe  Fe53  1  0.417915  0.428441  0.516116  1
  Fe  Fe54  1  0.696938  0.095265  0.516334  1
  Fe  Fe55  1  0.308326  0.604561  0.559344  1
  Fe  Fe56  1  0.581948  0.272874  0.559071  1
  Fe  Fe57  1  0.641659  0.604561  0.559344  1
  Fe  Fe58  1  0.862330  0.939330  0.559609  1
  Fe  Fe59  1  0.915282  0.272874  0.559071  1
  Fe  Fe60  1  0.974993  0.604561  0.559344  1
  Fe  Fe61  1  0.195663  0.939330  0.559609  1
  Fe  Fe62  1  0.248615  0.272874  0.559071  1
  Fe  Fe63  1  0.528997  0.939330  0.559609  1
  Fe  Fe64  1  0.147916  0.447520  0.602636  1
  Fe  Fe65  1  0.401212  0.116611  0.602179  1
  Fe  Fe66  1  0.481250  0.447520  0.602636  1
  Fe  Fe67  1  0.704351  0.782381  0.602550  1
  Fe  Fe68  1  0.734545  0.116611  0.602179  1
  Fe  Fe69  1  0.814583  0.447520  0.602636  1
  Fe  Fe70  1  0.037685  0.782381  0.602550  1
  Fe  Fe71  1  0.067879  0.116611  0.602179  1
  Fe  Fe72  1  0.371018  0.782381  0.602550  1
  Fe  Fe73  1  0.934292  0.272849  0.645734  1
  Fe  Fe74  1  0.183559  0.942518  0.645688  1
  Fe  Fe75  1  0.267626  0.272849  0.645734  1
  Fe  Fe76  1  0.634175  0.607390  0.645524  1
  Fe  Fe77  1  0.516892  0.942518  0.645688  1
  Fe  Fe78  1  0.600959  0.272849  0.645734  1
  Fe  Fe79  1  0.967508  0.607390  0.645524  1
  Fe  Fe80  1  0.850226  0.942518  0.645688  1
  Fe  Fe81  1  0.300841  0.607390  0.645524  1
  Fe  Fe82  1  0.741533  0.118459  0.688801  1
  Fe  Fe83  1  0.012757  0.785628  0.688540  1
  Fe  Fe84  1  0.074867  0.118459  0.688801  1
  Fe  Fe85  1  0.492967  0.452302  0.688084  1
  Fe  Fe86  1  0.346091  0.785628  0.688540  1
  Fe  Fe87  1  0.408200  0.118459  0.688801  1
  Fe  Fe88  1  0.826301  0.452302  0.688084  1
  Fe  Fe89  1  0.679424  0.785628  0.688540  1
  Fe  Fe90  1  0.159634  0.452302  0.688084  1
