# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.23898890
_cell_length_b   9.80629494
_cell_length_c   46.65639797
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.80812473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe168
_cell_volume   4653.05247916
_cell_formula_units_Z   168
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  0.380699  0.028732  0.310947  1
  Fe  Fe2  1  0.782433  0.038346  0.301350  1
  Fe  Fe3  1  0.994643  0.011637  0.320689  1
  Fe  Fe4  1  0.380699  0.528732  0.310947  1
  Fe  Fe5  1  0.782433  0.538346  0.301350  1
  Fe  Fe6  1  0.994643  0.511637  0.320689  1
  Fe  Fe7  1  0.394630  0.270943  0.310828  1
  Fe  Fe8  1  0.781436  0.289057  0.301621  1
  Fe  Fe9  1  0.175428  0.308637  0.293276  1
  Fe  Fe10  1  0.394630  0.770943  0.310828  1
  Fe  Fe11  1  0.781436  0.789057  0.301621  1
  Fe  Fe12  1  0.175428  0.808637  0.293276  1
  Fe  Fe13  1  0.210472  0.970362  0.339058  1
  Fe  Fe14  1  0.601058  0.992559  0.329916  1
  Fe  Fe15  1  0.815989  0.947546  0.350506  1
  Fe  Fe16  1  0.210472  0.470362  0.339058  1
  Fe  Fe17  1  0.601058  0.492559  0.329916  1
  Fe  Fe18  1  0.815989  0.447546  0.350506  1
  Fe  Fe19  1  0.209088  0.221473  0.342117  1
  Fe  Fe20  1  0.603876  0.242382  0.330219  1
  Fe  Fe21  1  0.997942  0.259768  0.320023  1
  Fe  Fe22  1  0.209088  0.721473  0.342117  1
  Fe  Fe23  1  0.603876  0.742382  0.330219  1
  Fe  Fe24  1  0.997942  0.759768  0.320023  1
  Fe  Fe25  1  0.028388  0.910959  0.370228  1
  Fe  Fe26  1  0.422659  0.929426  0.360348  1
  Fe  Fe27  1  0.636101  0.890648  0.379835  1
  Fe  Fe28  1  0.028388  0.410959  0.370228  1
  Fe  Fe29  1  0.422659  0.429426  0.360348  1
  Fe  Fe30  1  0.636101  0.390648  0.379835  1
  Fe  Fe31  1  0.030185  0.159663  0.369930  1
  Fe  Fe32  1  0.423288  0.179329  0.360346  1
  Fe  Fe33  1  0.816177  0.198088  0.350802  1
  Fe  Fe34  1  0.030185  0.659663  0.369930  1
  Fe  Fe35  1  0.423288  0.679329  0.360346  1
  Fe  Fe36  1  0.816177  0.698088  0.350802  1
  Fe  Fe37  1  0.849758  0.849520  0.399967  1
  Fe  Fe38  1  0.242755  0.870507  0.389628  1
  Fe  Fe39  1  0.456333  0.829922  0.409830  1
  Fe  Fe40  1  0.849758  0.349520  0.399967  1
  Fe  Fe41  1  0.242755  0.370507  0.389628  1
  Fe  Fe42  1  0.456333  0.329922  0.409830  1
  Fe  Fe43  1  0.849317  0.099847  0.400111  1
  Fe  Fe44  1  0.242907  0.119288  0.390393  1
  Fe  Fe45  1  0.636383  0.140324  0.379834  1
  Fe  Fe46  1  0.849317  0.599847  0.400111  1
  Fe  Fe47  1  0.242907  0.619288  0.390393  1
  Fe  Fe48  1  0.636383  0.640324  0.379834  1
  Fe  Fe49  1  0.669613  0.790643  0.429570  1
  Fe  Fe50  1  0.062921  0.810341  0.419762  1
  Fe  Fe51  1  0.276486  0.770424  0.439446  1
  Fe  Fe52  1  0.669613  0.290643  0.429570  1
  Fe  Fe53  1  0.062921  0.310341  0.419762  1
  Fe  Fe54  1  0.276486  0.270424  0.439446  1
  Fe  Fe55  1  0.669802  0.040495  0.429550  1
  Fe  Fe56  1  0.063139  0.060188  0.419662  1
  Fe  Fe57  1  0.456493  0.079997  0.409816  1
  Fe  Fe58  1  0.669802  0.540495  0.429550  1
  Fe  Fe59  1  0.063139  0.560188  0.419662  1
  Fe  Fe60  1  0.456493  0.579997  0.409816  1
  Fe  Fe61  1  0.489915  0.730480  0.459374  1
  Fe  Fe62  1  0.883196  0.750314  0.449487  1
  Fe  Fe63  1  0.096589  0.710564  0.469323  1
  Fe  Fe64  1  0.489915  0.230480  0.459374  1
  Fe  Fe65  1  0.883196  0.250314  0.449487  1
  Fe  Fe66  1  0.096589  0.210564  0.469323  1
  Fe  Fe67  1  0.489939  0.980502  0.459384  1
  Fe  Fe68  1  0.883129  1.000347  0.449543  1
  Fe  Fe69  1  0.276483  0.020138  0.439679  1
  Fe  Fe70  1  0.489939  0.480502  0.459384  1
  Fe  Fe71  1  0.883129  0.500347  0.449543  1
  Fe  Fe72  1  0.276483  0.520138  0.439679  1
  Fe  Fe73  1  0.310056  0.670751  0.489096  1
  Fe  Fe74  1  0.703285  0.690814  0.479191  1
  Fe  Fe75  1  0.916810  0.650806  0.499018  1
  Fe  Fe76  1  0.310056  0.170751  0.489096  1
  Fe  Fe77  1  0.703285  0.190814  0.479191  1
  Fe  Fe78  1  0.916810  0.150806  0.499018  1
  Fe  Fe79  1  0.310073  0.920673  0.489161  1
  Fe  Fe80  1  0.703347  0.940776  0.479171  1
  Fe  Fe81  1  0.096700  0.960503  0.469281  1
  Fe  Fe82  1  0.310073  0.420673  0.489161  1
  Fe  Fe83  1  0.703347  0.440776  0.479171  1
  Fe  Fe84  1  0.096700  0.460503  0.469281  1
  Fe  Fe85  1  0.130216  0.610864  0.518902  1
  Fe  Fe86  1  0.523490  0.630967  0.508913  1
  Fe  Fe87  1  0.736862  0.591137  0.528793  1
  Fe  Fe88  1  0.130216  0.110864  0.518902  1
  Fe  Fe89  1  0.523490  0.130967  0.508913  1
  Fe  Fe90  1  0.736862  0.091137  0.528793  1
  Fe  Fe91  1  0.130278  0.860827  0.518882  1
  Fe  Fe92  1  0.523506  0.880889  0.508977  1
  Fe  Fe93  1  0.916752  0.900834  0.499056  1
  Fe  Fe94  1  0.130278  0.360827  0.518882  1
  Fe  Fe95  1  0.523506  0.380889  0.508977  1
  Fe  Fe96  1  0.916752  0.400834  0.499056  1
  Fe  Fe97  1  0.950434  0.551293  0.548531  1
  Fe  Fe98  1  0.343624  0.571138  0.538690  1
  Fe  Fe99  1  0.557080  0.531502  0.558394  1
  Fe  Fe100  1  0.950434  0.051293  0.548531  1
  Fe  Fe101  1  0.343624  0.071138  0.538690  1
  Fe  Fe102  1  0.557080  0.031502  0.558394  1
  Fe  Fe103  1  0.950366  0.801326  0.548586  1
  Fe  Fe104  1  0.343648  0.821160  0.538699  1
  Fe  Fe105  1  0.736974  0.841076  0.528751  1
  Fe  Fe106  1  0.950366  0.301326  0.548586  1
  Fe  Fe107  1  0.343648  0.321160  0.538699  1
  Fe  Fe108  1  0.736974  0.341076  0.528751  1
  Fe  Fe109  1  0.770424  0.491452  0.578412  1
  Fe  Fe110  1  0.163761  0.511145  0.568524  1
  Fe  Fe111  1  0.377069  0.471643  0.588258  1
  Fe  Fe112  1  0.770424  0.991452  0.578412  1
  Fe  Fe113  1  0.163761  0.011145  0.568524  1
  Fe  Fe114  1  0.377069  0.971643  0.588258  1
  Fe  Fe115  1  0.770641  0.741299  0.578311  1
  Fe  Fe116  1  0.163950  0.760997  0.568503  1
  Fe  Fe117  1  0.557076  0.781216  0.558627  1
  Fe  Fe118  1  0.770641  0.241299  0.578311  1
  Fe  Fe119  1  0.163950  0.260997  0.568503  1
  Fe  Fe120  1  0.557076  0.281216  0.558627  1
  Fe  Fe121  1  0.590656  0.432352  0.607680  1
  Fe  Fe122  1  0.984246  0.451793  0.597962  1
  Fe  Fe123  1  0.197179  0.411316  0.618239  1
  Fe  Fe124  1  0.590656  0.932352  0.607680  1
  Fe  Fe125  1  0.984246  0.951793  0.597962  1
  Fe  Fe126  1  0.197179  0.911316  0.618239  1
  Fe  Fe127  1  0.590807  0.681133  0.608446  1
  Fe  Fe128  1  0.983804  0.702120  0.598107  1
  Fe  Fe129  1  0.377230  0.721719  0.588244  1
  Fe  Fe130  1  0.590807  0.181133  0.608446  1
  Fe  Fe131  1  0.983804  0.202120  0.598107  1
  Fe  Fe132  1  0.377230  0.221719  0.588244  1
  Fe  Fe133  1  0.410275  0.372311  0.637727  1
  Fe  Fe134  1  0.803378  0.391977  0.628144  1
  Fe  Fe135  1  0.017385  0.353552  0.647271  1
  Fe  Fe136  1  0.410275  0.872311  0.637727  1
  Fe  Fe137  1  0.803378  0.891977  0.628144  1
  Fe  Fe138  1  0.017385  0.853552  0.647271  1
  Fe  Fe139  1  0.410904  0.622214  0.637725  1
  Fe  Fe140  1  0.805174  0.640681  0.627845  1
  Fe  Fe141  1  0.197462  0.660992  0.618238  1
  Fe  Fe142  1  0.410904  0.122214  0.637725  1
  Fe  Fe143  1  0.805174  0.140681  0.627845  1
  Fe  Fe144  1  0.197462  0.160992  0.618238  1
  Fe  Fe145  1  0.229686  0.309258  0.667854  1
  Fe  Fe146  1  0.624474  0.330167  0.655956  1
  Fe  Fe147  1  0.835620  0.291872  0.678050  1
  Fe  Fe148  1  0.229686  0.809258  0.667854  1
  Fe  Fe149  1  0.624474  0.830167  0.655956  1
  Fe  Fe150  1  0.835620  0.791872  0.678050  1
  Fe  Fe151  1  0.232504  0.559081  0.668157  1
  Fe  Fe152  1  0.623091  0.581278  0.659016  1
  Fe  Fe153  1  0.017573  0.604094  0.647567  1
  Fe  Fe154  1  0.232504  0.059081  0.668157  1
  Fe  Fe155  1  0.623091  0.081278  0.659016  1
  Fe  Fe156  1  0.017573  0.104094  0.647567  1
  Fe  Fe157  1  0.052126  0.262583  0.696453  1
  Fe  Fe158  1  0.438932  0.280697  0.687246  1
  Fe  Fe159  1  0.658135  0.243003  0.704797  1
  Fe  Fe160  1  0.052126  0.762583  0.696453  1
  Fe  Fe161  1  0.438932  0.780697  0.687246  1
  Fe  Fe162  1  0.658135  0.743003  0.704797  1
  Fe  Fe163  1  0.051130  0.513294  0.696724  1
  Fe  Fe164  1  0.452863  0.522908  0.687126  1
  Fe  Fe165  1  0.838919  0.540003  0.677384  1
  Fe  Fe166  1  0.051130  0.013294  0.696724  1
  Fe  Fe167  1  0.452863  0.022908  0.687126  1
  Fe  Fe168  1  0.838919  0.040003  0.677384  1
