# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82350371
_cell_length_b   7.06395925
_cell_length_c   71.11961952
_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   Fe84
_cell_volume   2229.07608833
_cell_formula_units_Z   84
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  0.664452  0.726592  0.119059  1
  Fe  Fe2  1  0.164452  0.726592  0.119059  1
  Fe  Fe3  1  0.754783  1.068357  0.108408  1
  Fe  Fe4  1  0.723164  0.366168  0.127939  1
  Fe  Fe5  1  0.254783  1.068357  0.108408  1
  Fe  Fe6  1  0.223164  0.366168  0.127939  1
  Fe  Fe7  1  0.454800  0.652586  0.149591  1
  Fe  Fe8  1  0.954800  0.652586  0.149591  1
  Fe  Fe9  1  0.644303  1.012369  0.140229  1
  Fe  Fe10  1  0.372107  0.302594  0.160696  1
  Fe  Fe11  1  0.144303  1.012369  0.140229  1
  Fe  Fe12  1  0.872107  0.302594  0.160696  1
  Fe  Fe13  1  0.351921  0.589563  0.181794  1
  Fe  Fe14  1  0.851921  0.589563  0.181794  1
  Fe  Fe15  1  0.432149  0.941507  0.170553  1
  Fe  Fe16  1  0.161122  0.230265  0.191417  1
  Fe  Fe17  1  0.932149  0.941507  0.170553  1
  Fe  Fe18  1  0.661122  0.230265  0.191417  1
  Fe  Fe19  1  0.140507  0.517784  0.212373  1
  Fe  Fe20  1  0.640507  0.517784  0.212373  1
  Fe  Fe21  1  1.082770  0.877133  0.202967  1
  Fe  Fe22  1  1.061203  0.165761  0.223679  1
  Fe  Fe23  1  0.582770  0.877133  0.202967  1
  Fe  Fe24  1  0.561203  0.165761  0.223679  1
  Fe  Fe25  1  0.791367  0.453238  0.244866  1
  Fe  Fe26  1  0.291367  0.453238  0.244866  1
  Fe  Fe27  1  0.870975  0.805815  0.233515  1
  Fe  Fe28  1  0.848103  0.094469  0.254274  1
  Fe  Fe29  1  0.370975  0.805815  0.233515  1
  Fe  Fe30  1  0.348103  0.094469  0.254274  1
  Fe  Fe31  1  0.576984  0.381541  0.275522  1
  Fe  Fe32  1  1.076984  0.381541  0.275522  1
  Fe  Fe33  1  0.774207  0.740536  0.265724  1
  Fe  Fe34  1  0.497918  1.026961  0.286639  1
  Fe  Fe35  1  0.274207  0.740536  0.265724  1
  Fe  Fe36  1  0.997918  1.026961  0.286639  1
  Fe  Fe37  1  0.434704  0.317907  0.307221  1
  Fe  Fe38  1  0.934704  0.317907  0.307221  1
  Fe  Fe39  1  0.578269  0.669261  0.296527  1
  Fe  Fe40  1  0.289439  0.961641  0.317271  1
  Fe  Fe41  1  1.078269  0.669261  0.296527  1
  Fe  Fe42  1  0.789439  0.961641  0.317271  1
  Fe  Fe43  1  0.251638  0.250755  0.338036  1
  Fe  Fe44  1  0.751638  0.250755  0.338036  1
  Fe  Fe45  1  0.396902  0.607022  0.327986  1
  Fe  Fe46  1  1.108072  0.899402  0.348730  1
  Fe  Fe47  1  0.896902  0.607022  0.327986  1
  Fe  Fe48  1  0.608072  0.899402  0.348730  1
  Fe  Fe49  1  1.109358  0.187122  0.369735  1
  Fe  Fe50  1  0.609358  0.187122  0.369735  1
  Fe  Fe51  1  0.188424  0.541702  0.358618  1
  Fe  Fe52  1  0.912135  0.828127  0.379533  1
  Fe  Fe53  1  0.688424  0.541702  0.358618  1
  Fe  Fe54  1  0.412135  0.828127  0.379533  1
  Fe  Fe55  1  0.894975  0.115425  0.400391  1
  Fe  Fe56  1  0.394975  0.115425  0.400391  1
  Fe  Fe57  1  0.838238  0.474194  0.390983  1
  Fe  Fe58  1  0.815367  0.762848  0.411742  1
  Fe  Fe59  1  0.338238  0.474194  0.390983  1
  Fe  Fe60  1  0.315367  0.762848  0.411742  1
  Fe  Fe61  1  0.545835  1.050879  0.432884  1
  Fe  Fe62  1  1.045835  1.050879  0.432884  1
  Fe  Fe63  1  0.625139  0.402902  0.421578  1
  Fe  Fe64  1  0.603572  0.691530  0.442290  1
  Fe  Fe65  1  0.125139  0.402902  0.421578  1
  Fe  Fe66  1  1.103572  0.691530  0.442290  1
  Fe  Fe67  1  0.334421  0.979100  0.463462  1
  Fe  Fe68  1  0.834421  0.979100  0.463462  1
  Fe  Fe69  1  0.525220  0.338398  0.453840  1
  Fe  Fe70  1  0.254193  0.627156  0.474703  1
  Fe  Fe71  1  1.025220  0.338398  0.453840  1
  Fe  Fe72  1  0.754193  0.627156  0.474703  1
  Fe  Fe73  1  0.231542  0.916077  0.495665  1
  Fe  Fe74  1  0.731542  0.916077  0.495665  1
  Fe  Fe75  1  0.314235  0.266069  0.484561  1
  Fe  Fe76  1  1.042039  0.556294  0.505028  1
  Fe  Fe77  1  0.814235  0.266069  0.484561  1
  Fe  Fe78  1  0.542039  0.556294  0.505028  1
  Fe  Fe79  1  1.021889  0.842071  0.526198  1
  Fe  Fe80  1  0.521889  0.842071  0.526198  1
  Fe  Fe81  1  0.963177  0.202495  0.517318  1
  Fe  Fe82  1  0.931559  0.500306  0.536848  1
  Fe  Fe83  1  0.463177  0.202495  0.517318  1
  Fe  Fe84  1  0.431559  0.500306  0.536848  1
