# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25177269
_cell_length_b   12.99512360
_cell_length_c   47.93604316
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2025.6423858
_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  0.537968  0.331347  0.319520  1
  Fe  Fe2  1  0.537968  0.100510  0.276419  1
  Fe  Fe3  1  0.537968  0.718182  0.298210  1
  Fe  Fe4  1  1.037968  0.600881  0.276367  1
  Fe  Fe5  1  1.037968  0.217264  0.298943  1
  Fe  Fe6  1  1.037968  0.831502  0.319747  1
  Fe  Fe7  1  1.037968  0.410763  0.287718  1
  Fe  Fe8  1  1.037968  0.024582  0.309424  1
  Fe  Fe9  1  1.037968  0.638836  0.329970  1
  Fe  Fe10  1  0.537968  0.524092  0.309257  1
  Fe  Fe11  1  0.537968  0.292886  0.265946  1
  Fe  Fe12  1  0.537968  0.908244  0.286847  1
  Fe  Fe13  1  0.537968  0.177829  0.381849  1
  Fe  Fe14  1  0.537968  0.947180  0.340148  1
  Fe  Fe15  1  0.537968  0.562406  0.361113  1
  Fe  Fe16  1  1.037968  0.447048  0.340221  1
  Fe  Fe17  1  1.037968  0.062601  0.361087  1
  Fe  Fe18  1  1.037968  0.677798  0.381888  1
  Fe  Fe19  1  1.037968  0.254892  0.350711  1
  Fe  Fe20  1  1.037968  0.870199  0.371478  1
  Fe  Fe21  1  1.037968  0.485456  0.392278  1
  Fe  Fe22  1  0.537968  0.370177  0.371475  1
  Fe  Fe23  1  0.537968  0.139549  0.329712  1
  Fe  Fe24  1  0.537968  0.754688  0.350658  1
  Fe  Fe25  1  0.537968  0.023892  0.444236  1
  Fe  Fe26  1  0.537968  0.793202  0.402648  1
  Fe  Fe27  1  0.537968  0.408511  0.423463  1
  Fe  Fe28  1  1.037968  0.293179  0.402665  1
  Fe  Fe29  1  1.037968  0.908564  0.423441  1
  Fe  Fe30  1  1.037968  0.523879  0.444252  1
  Fe  Fe31  1  1.037968  0.100864  0.413052  1
  Fe  Fe32  1  1.037968  0.716232  0.433847  1
  Fe  Fe33  1  1.037968  0.331542  0.454647  1
  Fe  Fe34  1  0.537968  0.216197  0.433847  1
  Fe  Fe35  1  0.537968  -0.014469  0.392229  1
  Fe  Fe36  1  0.537968  0.600845  0.413068  1
  Fe  Fe37  1  0.537968  0.869960  0.506620  1
  Fe  Fe38  1  0.537968  0.639257  0.465035  1
  Fe  Fe39  1  0.537968  0.254571  0.485834  1
  Fe  Fe40  1  1.037968  0.139229  0.465038  1
  Fe  Fe41  1  1.037968  0.754618  0.485824  1
  Fe  Fe42  1  1.037968  0.369933  0.506623  1
  Fe  Fe43  1  1.037968  0.946928  0.475430  1
  Fe  Fe44  1  1.037968  0.562282  0.496222  1
  Fe  Fe45  1  1.037968  0.177601  0.517026  1
  Fe  Fe46  1  0.537968  0.062262  0.496228  1
  Fe  Fe47  1  0.537968  0.831589  0.454633  1
  Fe  Fe48  1  0.537968  0.446907  0.475437  1
  Fe  Fe49  1  0.537968  0.716011  0.568994  1
  Fe  Fe50  1  0.537968  0.485310  0.527407  1
  Fe  Fe51  1  0.537968  0.100625  0.548217  1
  Fe  Fe52  1  1.037968  0.985298  0.527422  1
  Fe  Fe53  1  1.037968  0.600678  0.548195  1
  Fe  Fe54  1  1.037968  0.215987  0.569011  1
  Fe  Fe55  1  1.037968  0.792992  0.537811  1
  Fe  Fe56  1  1.037968  0.408344  0.558590  1
  Fe  Fe57  1  1.037968  0.023659  0.579429  1
  Fe  Fe58  1  0.537968  0.908325  0.558607  1
  Fe  Fe59  1  0.537968  0.677648  0.517011  1
  Fe  Fe60  1  0.537968  0.292957  0.537812  1
  Fe  Fe61  1  0.537968  0.562141  0.631438  1
  Fe  Fe62  1  0.537968  0.331392  0.589771  1
  Fe  Fe63  1  0.537968  0.946589  0.610571  1
  Fe  Fe64  1  1.037968  0.831361  0.589809  1
  Fe  Fe65  1  1.037968  0.446784  0.610546  1
  Fe  Fe66  1  1.037968  0.062009  0.631511  1
  Fe  Fe67  1  1.037968  0.639012  0.600184  1
  Fe  Fe68  1  1.037968  0.254502  0.621001  1
  Fe  Fe69  1  1.037968  0.869640  0.641946  1
  Fe  Fe70  1  0.537968  0.754298  0.620947  1
  Fe  Fe71  1  0.537968  0.523733  0.579380  1
  Fe  Fe72  1  0.537968  0.138991  0.600181  1
  Fe  Fe73  1  0.537968  0.408309  0.695292  1
  Fe  Fe74  1  0.537968  0.177688  0.651911  1
  Fe  Fe75  1  0.537968  0.791926  0.672716  1
  Fe  Fe76  1  1.037968  0.677843  0.652138  1
  Fe  Fe77  1  1.037968  0.291008  0.673448  1
  Fe  Fe78  1  1.037968  0.908679  0.695239  1
  Fe  Fe79  1  1.037968  0.485098  0.662402  1
  Fe  Fe80  1  1.037968  0.100946  0.684812  1
  Fe  Fe81  1  1.037968  0.716304  0.705713  1
  Fe  Fe82  1  0.537968  0.598427  0.683941  1
  Fe  Fe83  1  0.537968  0.370354  0.641689  1
  Fe  Fe84  1  0.537968  0.984608  0.662234  1
