# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87137453
_cell_length_b   6.93561522
_cell_length_c   72.12521470
_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   2241.54931124
_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  1.060557  0.908746  0.125657  1
  Fe  Fe2  1  0.560557  0.908746  0.125657  1
  Fe  Fe3  1  1.002291  0.265410  0.115530  1
  Fe  Fe4  1  1.063968  0.612190  0.105689  1
  Fe  Fe5  1  0.502291  0.265410  0.115530  1
  Fe  Fe6  1  0.563968  0.612190  0.105689  1
  Fe  Fe7  1  0.844087  0.850768  0.157325  1
  Fe  Fe8  1  0.344087  0.850768  0.157325  1
  Fe  Fe9  1  0.783283  0.206980  0.147084  1
  Fe  Fe10  1  0.916979  0.557734  0.136633  1
  Fe  Fe11  1  0.283283  0.206980  0.147084  1
  Fe  Fe12  1  0.416979  0.557734  0.136633  1
  Fe  Fe13  1  0.509929  0.787680  0.189563  1
  Fe  Fe14  1  1.009929  0.787680  0.189563  1
  Fe  Fe15  1  0.568885  0.137626  0.178767  1
  Fe  Fe16  1  0.782765  0.500008  0.168170  1
  Fe  Fe17  1  1.068885  0.137626  0.178767  1
  Fe  Fe18  1  0.282765  0.500008  0.168170  1
  Fe  Fe19  1  0.294296  0.730497  0.221303  1
  Fe  Fe20  1  0.794296  0.730497  0.221303  1
  Fe  Fe21  1  0.432472  1.080818  0.210458  1
  Fe  Fe22  1  0.568777  0.431009  0.199701  1
  Fe  Fe23  1  0.932472  1.080818  0.210458  1
  Fe  Fe24  1  1.068777  0.431009  0.199701  1
  Fe  Fe25  1  1.079136  0.661026  0.252891  1
  Fe  Fe26  1  0.579136  0.661026  0.252891  1
  Fe  Fe27  1  0.295439  1.024007  0.242126  1
  Fe  Fe28  1  0.352934  0.374053  0.231426  1
  Fe  Fe29  1  0.795439  1.024007  0.242126  1
  Fe  Fe30  1  0.852934  0.374053  0.231426  1
  Fe  Fe31  1  0.942706  0.604087  0.284544  1
  Fe  Fe32  1  0.442706  0.604087  0.284544  1
  Fe  Fe33  1  1.080270  0.954453  0.273725  1
  Fe  Fe34  1  1.021283  0.310880  0.263610  1
  Fe  Fe35  1  0.580270  0.954453  0.273725  1
  Fe  Fe36  1  0.521283  0.310880  0.263610  1
  Fe  Fe37  1  0.806344  0.547162  0.316199  1
  Fe  Fe38  1  0.306344  0.547162  0.316199  1
  Fe  Fe39  1  0.864444  0.897261  0.305471  1
  Fe  Fe40  1  0.805387  0.253733  0.295352  1
  Fe  Fe41  1  0.364444  0.897261  0.305471  1
  Fe  Fe42  1  0.305387  0.253733  0.295352  1
  Fe  Fe43  1  0.591324  0.477627  0.347788  1
  Fe  Fe44  1  1.091324  0.477627  0.347788  1
  Fe  Fe45  1  0.532267  0.834099  0.337669  1
  Fe  Fe46  1  0.590367  0.184197  0.326941  1
  Fe  Fe47  1  1.032267  0.834099  0.337669  1
  Fe  Fe48  1  1.090367  0.184197  0.326941  1
  Fe  Fe49  1  0.375428  0.420480  0.379530  1
  Fe  Fe50  1  0.875428  0.420480  0.379530  1
  Fe  Fe51  1  0.316441  0.776907  0.369415  1
  Fe  Fe52  1  0.454005  0.127272  0.358596  1
  Fe  Fe53  1  0.816441  0.776907  0.369415  1
  Fe  Fe54  1  0.954005  0.127272  0.358596  1
  Fe  Fe55  1  1.043776  0.357307  0.411714  1
  Fe  Fe56  1  0.543776  0.357307  0.411714  1
  Fe  Fe57  1  1.101271  0.707352  0.401014  1
  Fe  Fe58  1  0.317575  1.070333  0.390249  1
  Fe  Fe59  1  0.601271  0.707352  0.401014  1
  Fe  Fe60  1  0.817575  1.070333  0.390249  1
  Fe  Fe61  1  0.827934  0.300351  0.443439  1
  Fe  Fe62  1  0.327934  0.300351  0.443439  1
  Fe  Fe63  1  0.964239  0.650541  0.432682  1
  Fe  Fe64  1  1.102415  1.000862  0.421837  1
  Fe  Fe65  1  0.464239  0.650541  0.432682  1
  Fe  Fe66  1  0.602415  1.000862  0.421837  1
  Fe  Fe67  1  0.613946  0.231351  0.474970  1
  Fe  Fe68  1  1.113946  0.231351  0.474970  1
  Fe  Fe69  1  0.827826  0.593733  0.464373  1
  Fe  Fe70  1  0.886782  0.943679  0.453577  1
  Fe  Fe71  1  0.327826  0.593733  0.464373  1
  Fe  Fe72  1  0.386782  0.943679  0.453577  1
  Fe  Fe73  1  0.479732  0.173625  0.506507  1
  Fe  Fe74  1  0.979732  0.173625  0.506507  1
  Fe  Fe75  1  0.613428  0.524380  0.496056  1
  Fe  Fe76  1  0.552623  0.880591  0.485815  1
  Fe  Fe77  1  1.113428  0.524380  0.496056  1
  Fe  Fe78  1  1.052623  0.880591  0.485815  1
  Fe  Fe79  1  0.332743  0.119169  0.537451  1
  Fe  Fe80  1  0.832743  0.119169  0.537451  1
  Fe  Fe81  1  0.394420  0.465949  0.527610  1
  Fe  Fe82  1  0.336154  0.822613  0.517483  1
  Fe  Fe83  1  0.894420  0.465949  0.527610  1
  Fe  Fe84  1  0.836154  0.822613  0.517483  1
