# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92608578
_cell_length_b   6.47613270
_cell_length_c   81.62514409
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe117
_cell_volume   2980.64323629
_cell_formula_units_Z   117
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  1.005544  1.053396  0.071796  1
  Fe  Fe2  1  0.338878  0.720063  0.071796  1
  Fe  Fe3  1  0.332957  0.973345  0.095260  1
  Fe  Fe4  1  0.630590  0.956891  0.073112  1
  Fe  Fe5  1  0.963923  0.623558  0.073112  1
  Fe  Fe6  1  0.297256  0.290224  0.073112  1
  Fe  Fe7  1  0.672211  0.386730  0.071796  1
  Fe  Fe8  1  0.666290  0.640011  0.095260  1
  Fe  Fe9  1  0.999623  0.306678  0.095260  1
  Fe  Fe10  1  0.974942  0.857756  0.097038  1
  Fe  Fe11  1  0.308276  0.524422  0.097038  1
  Fe  Fe12  1  0.311739  0.770404  0.120653  1
  Fe  Fe13  1  0.671285  0.882995  0.119051  1
  Fe  Fe14  1  1.004619  0.549662  0.119051  1
  Fe  Fe15  1  0.337952  0.216328  0.119051  1
  Fe  Fe16  1  0.641609  0.191089  0.097038  1
  Fe  Fe17  1  0.645073  0.437071  0.120653  1
  Fe  Fe18  1  0.978406  1.103737  0.120653  1
  Fe  Fe19  1  1.009626  0.793378  0.142782  1
  Fe  Fe20  1  0.342959  0.460045  0.142782  1
  Fe  Fe21  1  0.347632  0.703656  0.166491  1
  Fe  Fe22  1  0.649943  0.680584  0.144418  1
  Fe  Fe23  1  0.983276  0.347250  0.144418  1
  Fe  Fe24  1  0.316609  1.013917  0.144418  1
  Fe  Fe25  1  0.676292  0.126711  0.142782  1
  Fe  Fe26  1  0.680965  0.370323  0.166491  1
  Fe  Fe27  1  1.014299  1.036989  0.166491  1
  Fe  Fe28  1  0.987910  0.591347  0.168181  1
  Fe  Fe29  1  0.321243  0.258014  0.168181  1
  Fe  Fe30  1  0.326113  0.503003  0.191958  1
  Fe  Fe31  1  0.686214  0.612206  0.190224  1
  Fe  Fe32  1  1.019547  0.278873  0.190224  1
  Fe  Fe33  1  0.352881  0.945539  0.190224  1
  Fe  Fe34  1  0.654576  0.924681  0.168181  1
  Fe  Fe35  1  0.659446  0.169670  0.191958  1
  Fe  Fe36  1  0.992780  0.836337  0.191958  1
  Fe  Fe37  1  1.022757  0.522400  0.213682  1
  Fe  Fe38  1  0.356090  0.189066  0.213682  1
  Fe  Fe39  1  0.350732  0.438419  0.236439  1
  Fe  Fe40  1  0.665937  0.414278  0.216011  1
  Fe  Fe41  1  0.999270  1.080945  0.216011  1
  Fe  Fe42  1  0.332603  0.747611  0.216011  1
  Fe  Fe43  1  0.689424  0.855733  0.213682  1
  Fe  Fe44  1  0.684065  1.105085  0.236439  1
  Fe  Fe45  1  1.017398  0.771752  0.236439  1
  Fe  Fe46  1  1.002050  0.334849  0.240028  1
  Fe  Fe47  1  0.335383  1.001515  0.240028  1
  Fe  Fe48  1  0.322265  0.275566  0.263905  1
  Fe  Fe49  1  0.672570  0.358424  0.257769  1
  Fe  Fe50  1  1.005903  1.025090  0.257769  1
  Fe  Fe51  1  0.339236  0.691757  0.257769  1
  Fe  Fe52  1  0.668717  0.668182  0.240028  1
  Fe  Fe53  1  0.655599  0.942233  0.263905  1
  Fe  Fe54  1  0.988932  0.608900  0.263905  1
  Fe  Fe55  1  0.965602  0.290861  0.278562  1
  Fe  Fe56  1  0.298935  0.957528  0.278562  1
  Fe  Fe57  1  0.234675  0.209743  0.299839  1
  Fe  Fe58  1  0.600138  0.250302  0.289201  1
  Fe  Fe59  1  0.933472  0.916969  0.289201  1
  Fe  Fe60  1  0.266805  0.583636  0.289201  1
  Fe  Fe61  1  0.632269  0.624195  0.278562  1
  Fe  Fe62  1  0.568008  0.876410  0.299839  1
  Fe  Fe63  1  0.901342  0.543077  0.299839  1
  Fe  Fe64  1  0.878012  0.225038  0.314496  1
  Fe  Fe65  1  0.211345  0.891705  0.314496  1
  Fe  Fe66  1  0.198227  0.165756  0.338373  1
  Fe  Fe67  1  0.527707  0.142181  0.320633  1
  Fe  Fe68  1  0.861040  0.808848  0.320633  1
  Fe  Fe69  1  0.194374  0.475514  0.320633  1
  Fe  Fe70  1  0.544678  0.558372  0.314496  1
  Fe  Fe71  1  0.531560  0.832423  0.338373  1
  Fe  Fe72  1  0.864894  0.499089  0.338373  1
  Fe  Fe73  1  0.849545  1.062186  0.341962  1
  Fe  Fe74  1  0.182879  0.728853  0.341962  1
  Fe  Fe75  1  0.177520  0.978205  0.364720  1
  Fe  Fe76  1  0.534340  1.086327  0.362390  1
  Fe  Fe77  1  0.867673  0.752993  0.362390  1
  Fe  Fe78  1  0.201007  0.419660  0.362390  1
  Fe  Fe79  1  0.516212  0.395519  0.341962  1
  Fe  Fe80  1  0.510853  0.644872  0.364720  1
  Fe  Fe81  1  0.844187  0.311538  0.364720  1
  Fe  Fe82  1  0.874164  0.997601  0.386444  1
  Fe  Fe83  1  0.207497  0.664268  0.386444  1
  Fe  Fe84  1  0.212367  0.909257  0.410220  1
  Fe  Fe85  1  0.514063  0.888399  0.388178  1
  Fe  Fe86  1  0.847396  0.555065  0.388178  1
  Fe  Fe87  1  0.180729  0.221732  0.388178  1
  Fe  Fe88  1  0.540831  0.330935  0.386444  1
  Fe  Fe89  1  0.545701  0.575924  0.410220  1
  Fe  Fe90  1  0.879034  0.242591  0.410220  1
  Fe  Fe91  1  0.852645  0.796949  0.411910  1
  Fe  Fe92  1  0.185978  0.463615  0.411910  1
  Fe  Fe93  1  0.190651  0.707227  0.435620  1
  Fe  Fe94  1  0.550334  0.820021  0.433984  1
  Fe  Fe95  1  0.883668  0.486688  0.433984  1
  Fe  Fe96  1  0.217001  0.153354  0.433984  1
  Fe  Fe97  1  0.519312  0.130282  0.411910  1
  Fe  Fe98  1  0.523985  0.373893  0.435620  1
  Fe  Fe99  1  0.857318  1.040560  0.435620  1
  Fe  Fe100  1  0.888538  0.730201  0.457749  1
  Fe  Fe101  1  0.221871  0.396867  0.457749  1
  Fe  Fe102  1  0.225335  0.642849  0.481364  1
  Fe  Fe103  1  0.528992  0.617610  0.459351  1
  Fe  Fe104  1  0.862325  0.284276  0.459351  1
  Fe  Fe105  1  0.195658  0.950943  0.459351  1
  Fe  Fe106  1  0.555204  1.063534  0.457749  1
  Fe  Fe107  1  0.558668  0.309516  0.481364  1
  Fe  Fe108  1  0.892001  0.976182  0.481364  1
  Fe  Fe109  1  0.867320  0.527260  0.483142  1
  Fe  Fe110  1  0.200653  0.193927  0.483142  1
  Fe  Fe111  1  0.194733  0.447208  0.506605  1
  Fe  Fe112  1  0.569687  0.543714  0.505290  1
  Fe  Fe113  1  0.903021  0.210380  0.505290  1
  Fe  Fe114  1  0.236354  0.877047  0.505290  1
  Fe  Fe115  1  0.533987  0.860593  0.483142  1
  Fe  Fe116  1  0.528066  1.113875  0.506605  1
  Fe  Fe117  1  0.861399  0.780542  0.506605  1
