# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22466543
_cell_length_b   9.80772383
_cell_length_c   46.65317608
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.80813625
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe168
_cell_volume   4647.47904789
_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  0.380741  0.028155  0.310871  1
  Fe  Fe2  1  0.782349  0.037712  0.301278  1
  Fe  Fe3  1  0.994720  0.011078  0.320620  1
  Fe  Fe4  1  0.380741  0.528155  0.310871  1
  Fe  Fe5  1  0.782349  0.537712  0.301278  1
  Fe  Fe6  1  0.994720  0.511078  0.320620  1
  Fe  Fe7  1  0.394700  0.270370  0.310757  1
  Fe  Fe8  1  0.781303  0.288442  0.301547  1
  Fe  Fe9  1  0.175381  0.307955  0.293185  1
  Fe  Fe10  1  0.394700  0.770370  0.310757  1
  Fe  Fe11  1  0.781303  0.788442  0.301547  1
  Fe  Fe12  1  0.175381  0.807955  0.293185  1
  Fe  Fe13  1  0.210605  0.969852  0.339012  1
  Fe  Fe14  1  0.601147  0.992072  0.329870  1
  Fe  Fe15  1  0.816153  0.947068  0.350462  1
  Fe  Fe16  1  0.210605  0.469852  0.339012  1
  Fe  Fe17  1  0.601147  0.492072  0.329870  1
  Fe  Fe18  1  0.816153  0.447068  0.350462  1
  Fe  Fe19  1  0.209215  0.220975  0.342059  1
  Fe  Fe20  1  0.603987  0.241887  0.330175  1
  Fe  Fe21  1  0.997954  0.259219  0.319965  1
  Fe  Fe22  1  0.209215  0.720975  0.342059  1
  Fe  Fe23  1  0.603987  0.741887  0.330175  1
  Fe  Fe24  1  0.997954  0.759219  0.319965  1
  Fe  Fe25  1  0.028624  0.910549  0.370191  1
  Fe  Fe26  1  0.422852  0.929000  0.360307  1
  Fe  Fe27  1  0.636372  0.890265  0.379810  1
  Fe  Fe28  1  0.028624  0.410549  0.370191  1
  Fe  Fe29  1  0.422852  0.429000  0.360307  1
  Fe  Fe30  1  0.636372  0.390265  0.379810  1
  Fe  Fe31  1  0.030431  0.159243  0.369895  1
  Fe  Fe32  1  0.423478  0.178904  0.360306  1
  Fe  Fe33  1  0.816357  0.197602  0.350756  1
  Fe  Fe34  1  0.030431  0.659243  0.369895  1
  Fe  Fe35  1  0.423478  0.678904  0.360306  1
  Fe  Fe36  1  0.816357  0.697602  0.350756  1
  Fe  Fe37  1  0.850101  0.849178  0.399948  1
  Fe  Fe38  1  0.243054  0.870149  0.389608  1
  Fe  Fe39  1  0.456702  0.829619  0.409816  1
  Fe  Fe40  1  0.850101  0.349178  0.399948  1
  Fe  Fe41  1  0.243054  0.370149  0.389608  1
  Fe  Fe42  1  0.456702  0.329619  0.409816  1
  Fe  Fe43  1  0.849655  0.099508  0.400092  1
  Fe  Fe44  1  0.243212  0.118930  0.390366  1
  Fe  Fe45  1  0.636651  0.139942  0.379809  1
  Fe  Fe46  1  0.849655  0.599508  0.400092  1
  Fe  Fe47  1  0.243212  0.618930  0.390366  1
  Fe  Fe48  1  0.636651  0.639942  0.379809  1
  Fe  Fe49  1  0.670049  0.790387  0.429569  1
  Fe  Fe50  1  0.063328  0.810060  0.419753  1
  Fe  Fe51  1  0.276956  0.770196  0.439450  1
  Fe  Fe52  1  0.670049  0.290387  0.429569  1
  Fe  Fe53  1  0.063328  0.310060  0.419753  1
  Fe  Fe54  1  0.276956  0.270196  0.439450  1
  Fe  Fe55  1  0.670240  0.040238  0.429548  1
  Fe  Fe56  1  0.063541  0.059910  0.419654  1
  Fe  Fe57  1  0.456862  0.079694  0.409803  1
  Fe  Fe58  1  0.670240  0.540238  0.429548  1
  Fe  Fe59  1  0.063541  0.559910  0.419654  1
  Fe  Fe60  1  0.456862  0.579694  0.409803  1
  Fe  Fe61  1  0.490452  0.730304  0.459387  1
  Fe  Fe62  1  0.883701  0.750110  0.449495  1
  Fe  Fe63  1  0.097160  0.710415  0.469340  1
  Fe  Fe64  1  0.490452  0.230304  0.459387  1
  Fe  Fe65  1  0.883701  0.250110  0.449495  1
  Fe  Fe66  1  0.097160  0.210415  0.469340  1
  Fe  Fe67  1  0.490475  0.980327  0.459397  1
  Fe  Fe68  1  0.883634  1.000142  0.449550  1
  Fe  Fe69  1  0.276953  0.019911  0.439681  1
  Fe  Fe70  1  0.490475  0.480327  0.459397  1
  Fe  Fe71  1  0.883634  0.500142  0.449550  1
  Fe  Fe72  1  0.276953  0.519911  0.439681  1
  Fe  Fe73  1  0.310693  0.670653  0.489126  1
  Fe  Fe74  1  0.703889  0.690688  0.479215  1
  Fe  Fe75  1  0.917481  0.650734  0.499052  1
  Fe  Fe76  1  0.310693  0.170653  0.489126  1
  Fe  Fe77  1  0.703889  0.190688  0.479215  1
  Fe  Fe78  1  0.917481  0.150734  0.499052  1
  Fe  Fe79  1  0.310710  0.920575  0.489189  1
  Fe  Fe80  1  0.703951  0.940650  0.479196  1
  Fe  Fe81  1  0.097270  0.960354  0.469299  1
  Fe  Fe82  1  0.310710  0.420575  0.489189  1
  Fe  Fe83  1  0.703951  0.440650  0.479196  1
  Fe  Fe84  1  0.097270  0.460354  0.469299  1
  Fe  Fe85  1  0.130953  0.610846  0.518946  1
  Fe  Fe86  1  0.524193  0.630921  0.508953  1
  Fe  Fe87  1  0.737634  0.591142  0.528843  1
  Fe  Fe88  1  0.130953  0.110846  0.518946  1
  Fe  Fe89  1  0.524193  0.130921  0.508953  1
  Fe  Fe90  1  0.737634  0.091142  0.528843  1
  Fe  Fe91  1  0.131015  0.860808  0.518927  1
  Fe  Fe92  1  0.524210  0.880843  0.509016  1
  Fe  Fe93  1  0.917423  0.900762  0.499090  1
  Fe  Fe94  1  0.131015  0.360808  0.518927  1
  Fe  Fe95  1  0.524210  0.380843  0.509016  1
  Fe  Fe96  1  0.917423  0.400762  0.499090  1
  Fe  Fe97  1  0.951270  0.551354  0.548592  1
  Fe  Fe98  1  0.344429  0.571169  0.538745  1
  Fe  Fe99  1  0.557950  0.531585  0.558461  1
  Fe  Fe100  1  0.951270  0.051354  0.548592  1
  Fe  Fe101  1  0.344429  0.071169  0.538745  1
  Fe  Fe102  1  0.557950  0.031585  0.558461  1
  Fe  Fe103  1  0.951203  0.801386  0.548647  1
  Fe  Fe104  1  0.344451  0.821192  0.538755  1
  Fe  Fe105  1  0.737744  0.841082  0.528802  1
  Fe  Fe106  1  0.951203  0.301386  0.548647  1
  Fe  Fe107  1  0.344451  0.321192  0.538755  1
  Fe  Fe108  1  0.737744  0.341082  0.528802  1
  Fe  Fe109  1  0.771363  0.491587  0.578488  1
  Fe  Fe110  1  0.164664  0.511259  0.568594  1
  Fe  Fe111  1  0.378042  0.471802  0.588339  1
  Fe  Fe112  1  0.771363  0.991587  0.578488  1
  Fe  Fe113  1  0.164664  0.011259  0.568594  1
  Fe  Fe114  1  0.378042  0.971802  0.588339  1
  Fe  Fe115  1  0.771576  0.741436  0.578389  1
  Fe  Fe116  1  0.164854  0.761109  0.568573  1
  Fe  Fe117  1  0.557948  0.781300  0.558692  1
  Fe  Fe118  1  0.771576  0.241436  0.578389  1
  Fe  Fe119  1  0.164854  0.261109  0.568573  1
  Fe  Fe120  1  0.557948  0.281300  0.558692  1
  Fe  Fe121  1  0.591692  0.432566  0.607776  1
  Fe  Fe122  1  0.985249  0.451989  0.598050  1
  Fe  Fe123  1  0.198253  0.411555  0.618333  1
  Fe  Fe124  1  0.591692  0.932566  0.607776  1
  Fe  Fe125  1  0.985249  0.951989  0.598050  1
  Fe  Fe126  1  0.198253  0.911555  0.618333  1
  Fe  Fe127  1  0.591850  0.681347  0.608534  1
  Fe  Fe128  1  0.984803  0.702318  0.598194  1
  Fe  Fe129  1  0.378202  0.721877  0.588326  1
  Fe  Fe130  1  0.591850  0.181347  0.608534  1
  Fe  Fe131  1  0.984803  0.202318  0.598194  1
  Fe  Fe132  1  0.378202  0.221877  0.588326  1
  Fe  Fe133  1  0.411426  0.372593  0.637836  1
  Fe  Fe134  1  0.804473  0.392253  0.628247  1
  Fe  Fe135  1  0.018547  0.353894  0.647386  1
  Fe  Fe136  1  0.411426  0.872593  0.637836  1
  Fe  Fe137  1  0.804473  0.892253  0.628247  1
  Fe  Fe138  1  0.018547  0.853894  0.647386  1
  Fe  Fe139  1  0.412052  0.622496  0.637835  1
  Fe  Fe140  1  0.806280  0.640947  0.627951  1
  Fe  Fe141  1  0.198532  0.661231  0.618332  1
  Fe  Fe142  1  0.412052  0.122496  0.637835  1
  Fe  Fe143  1  0.806280  0.140947  0.627951  1
  Fe  Fe144  1  0.198532  0.161231  0.618332  1
  Fe  Fe145  1  0.230917  0.309609  0.667967  1
  Fe  Fe146  1  0.625689  0.330521  0.656083  1
  Fe  Fe147  1  0.836949  0.292277  0.678177  1
  Fe  Fe148  1  0.230917  0.809609  0.667967  1
  Fe  Fe149  1  0.625689  0.830521  0.656083  1
  Fe  Fe150  1  0.836949  0.792277  0.678177  1
  Fe  Fe151  1  0.233757  0.559424  0.668272  1
  Fe  Fe152  1  0.624299  0.581644  0.659130  1
  Fe  Fe153  1  0.018750  0.604428  0.647680  1
  Fe  Fe154  1  0.233757  0.059424  0.668272  1
  Fe  Fe155  1  0.624299  0.081644  0.659130  1
  Fe  Fe156  1  0.018750  0.104428  0.647680  1
  Fe  Fe157  1  0.053601  0.263054  0.696595  1
  Fe  Fe158  1  0.440203  0.281126  0.687385  1
  Fe  Fe159  1  0.659523  0.243541  0.704957  1
  Fe  Fe160  1  0.053601  0.763054  0.696595  1
  Fe  Fe161  1  0.440203  0.781126  0.687385  1
  Fe  Fe162  1  0.659523  0.743541  0.704957  1
  Fe  Fe163  1  0.052555  0.513784  0.696864  1
  Fe  Fe164  1  0.454163  0.523341  0.687271  1
  Fe  Fe165  1  0.840183  0.540418  0.677522  1
  Fe  Fe166  1  0.052555  0.013784  0.696864  1
  Fe  Fe167  1  0.454163  0.023341  0.687271  1
  Fe  Fe168  1  0.840183  0.040418  0.677522  1
