# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27675913
_cell_length_b   6.28715884
_cell_length_c   61.52884553
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe90
_cell_volume   2415.9406395
_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  0.746045  0.084673  0.207096  1
  Fe  Fe2  1  0.206516  0.859359  0.164114  1
  Fe  Fe3  1  0.111105  0.125894  0.192338  1
  Fe  Fe4  1  0.520904  0.545591  0.164098  1
  Fe  Fe5  1  0.456655  0.795290  0.194050  1
  Fe  Fe6  1  0.483520  0.157840  0.177405  1
  Fe  Fe7  1  0.787243  0.449732  0.192343  1
  Fe  Fe8  1  0.819319  0.822127  0.177404  1
  Fe  Fe9  1  0.153867  0.492515  0.177465  1
  Fe  Fe10  1  0.640353  0.978845  0.252746  1
  Fe  Fe11  1  0.089760  0.756612  0.206765  1
  Fe  Fe12  1  1.008946  1.023672  0.235522  1
  Fe  Fe13  1  0.417962  0.428359  0.206758  1
  Fe  Fe14  1  0.367882  0.706341  0.235924  1
  Fe  Fe15  1  0.380877  0.069882  0.222054  1
  Fe  Fe16  1  0.684993  0.347660  0.235521  1
  Fe  Fe17  1  0.731307  0.719523  0.222047  1
  Fe  Fe18  1  1.052476  0.391120  0.221728  1
  Fe  Fe19  1  0.554569  0.893390  0.297875  1
  Fe  Fe20  1  1.018811  0.658825  0.250633  1
  Fe  Fe21  1  0.919156  0.890770  0.281975  1
  Fe  Fe22  1  0.319964  0.357270  0.250644  1
  Fe  Fe23  1  0.351727  0.690451  0.277643  1
  Fe  Fe24  1  0.259069  1.022288  0.263847  1
  Fe  Fe25  1  0.551877  0.257755  0.281984  1
  Fe  Fe26  1  0.683831  0.597640  0.263833  1
  Fe  Fe27  1  0.916506  0.255177  0.266079  1
  Fe  Fe28  1  0.419234  0.758052  0.342254  1
  Fe  Fe29  1  0.787597  0.550522  0.300143  1
  Fe  Fe30  1  0.785850  0.800415  0.328416  1
  Fe  Fe31  1  0.211605  0.126624  0.300130  1
  Fe  Fe32  1  0.119552  0.458305  0.286321  1
  Fe  Fe33  1  0.151231  0.792034  0.313377  1
  Fe  Fe34  1  0.461619  0.124650  0.328417  1
  Fe  Fe35  1  0.453031  0.489837  0.313391  1
  Fe  Fe36  1  0.829995  0.168984  0.311186  1
  Fe  Fe37  1  0.320930  0.659780  0.386115  1
  Fe  Fe38  1  0.742791  0.425873  0.341953  1
  Fe  Fe39  1  0.686358  0.692761  0.371449  1
  Fe  Fe40  1  0.087056  0.081701  0.341945  1
  Fe  Fe41  1  0.103489  0.442513  0.328008  1
  Fe  Fe42  1  1.053301  0.719912  0.357011  1
  Fe  Fe43  1  0.353917  1.025207  0.371447  1
  Fe  Fe44  1  0.381020  0.392137  0.357010  1
  Fe  Fe45  1  0.722337  1.061171  0.357142  1
  Fe  Fe46  1  0.223914  0.562766  0.429745  1
  Fe  Fe47  1  0.652537  0.327625  0.386076  1
  Fe  Fe48  1  0.589566  0.595503  0.415216  1
  Fe  Fe49  1  0.988779  0.991393  0.386076  1
  Fe  Fe50  1  1.016982  0.355834  0.371260  1
  Fe  Fe51  1  0.955193  0.626213  0.400567  1
  Fe  Fe52  1  0.256651  0.928417  0.415215  1
  Fe  Fe53  1  0.287362  0.294041  0.400567  1
  Fe  Fe54  1  0.622239  0.961091  0.400606  1
  Fe  Fe55  1  0.127263  0.466118  0.473443  1
  Fe  Fe56  1  0.557009  0.229761  0.429734  1
  Fe  Fe57  1  0.492817  0.498534  0.458883  1
  Fe  Fe58  1  0.890909  0.895860  0.429734  1
  Fe  Fe59  1  0.922494  0.261344  0.415154  1
  Fe  Fe60  1  0.858436  0.530547  0.444317  1
  Fe  Fe61  1  0.159681  0.831671  0.458883  1
  Fe  Fe62  1  0.191697  0.197288  0.444317  1
  Fe  Fe63  1  0.525305  0.864158  0.444335  1
  Fe  Fe64  1  1.030062  0.368929  0.517112  1
  Fe  Fe65  1  0.460926  0.132923  0.473470  1
  Fe  Fe66  1  0.396000  0.401863  0.502570  1
  Fe  Fe67  1  0.794070  0.799776  0.473470  1
  Fe  Fe68  1  0.826225  0.165075  0.458875  1
  Fe  Fe69  1  0.761580  0.434188  0.488011  1
  Fe  Fe70  1  0.063002  0.734860  0.502570  1
  Fe  Fe71  1  0.095336  0.100436  0.488011  1
  Fe  Fe72  1  0.428615  0.767467  0.488028  1
  Fe  Fe73  1  0.932462  0.271273  0.560604  1
  Fe  Fe74  1  0.364422  1.036444  0.517156  1
  Fe  Fe75  1  0.297931  0.305695  0.546276  1
  Fe  Fe76  1  0.697598  0.703274  0.517156  1
  Fe  Fe77  1  0.730217  0.069054  0.502674  1
  Fe  Fe78  1  0.663613  0.339906  0.531829  1
  Fe  Fe79  1  0.966849  0.636808  0.546285  1
  Fe  Fe80  1  1.001076  1.002443  0.531835  1
  Fe  Fe81  1  0.331569  0.670464  0.531688  1
  Fe  Fe82  1  0.832717  0.171822  0.603808  1
  Fe  Fe83  1  0.273314  0.937410  0.561043  1
  Fe  Fe84  1  0.194531  0.203659  0.589768  1
  Fe  Fe85  1  0.598566  0.612168  0.561023  1
  Fe  Fe86  1  0.635347  0.974202  0.545970  1
  Fe  Fe87  1  0.564998  0.241791  0.575362  1
  Fe  Fe88  1  0.864623  0.533271  0.589769  1
  Fe  Fe89  1  0.902756  0.903866  0.575388  1
  Fe  Fe90  1  0.232159  0.570934  0.575764  1
