# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.37391748
_cell_length_b   11.35829637
_cell_length_c   47.39069430
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.23507724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5806.60605521
_cell_formula_units_Z   216
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  0.076781  0.922152  0.291814  1
  Fe  Fe2  1  0.743448  0.922152  0.291814  1
  Fe  Fe3  1  0.674038  0.448698  0.280087  1
  Fe  Fe4  1  0.410114  0.922152  0.291814  1
  Fe  Fe5  1  0.340705  0.448698  0.280087  1
  Fe  Fe6  1  0.007371  0.448698  0.280087  1
  Fe  Fe7  1  0.481802  0.183392  0.285798  1
  Fe  Fe8  1  0.148468  0.183392  0.285798  1
  Fe  Fe9  1  0.084821  0.715808  0.274733  1
  Fe  Fe10  1  0.815135  0.183392  0.285798  1
  Fe  Fe11  1  0.751488  0.715808  0.274733  1
  Fe  Fe12  1  0.418154  0.715808  0.274733  1
  Fe  Fe13  1  0.879758  0.861710  0.317925  1
  Fe  Fe14  1  0.546425  0.861710  0.317925  1
  Fe  Fe15  1  0.477162  0.390591  0.304721  1
  Fe  Fe16  1  0.213091  0.861710  0.317925  1
  Fe  Fe17  1  0.143828  0.390591  0.304721  1
  Fe  Fe18  1  0.810495  0.390591  0.304721  1
  Fe  Fe19  1  0.288402  0.125399  0.310851  1
  Fe  Fe20  1  0.955068  0.125399  0.310851  1
  Fe  Fe21  1  0.887780  0.656693  0.298663  1
  Fe  Fe22  1  0.621735  0.125399  0.310851  1
  Fe  Fe23  1  0.554446  0.656693  0.298663  1
  Fe  Fe24  1  0.221113  0.656693  0.298663  1
  Fe  Fe25  1  0.681646  0.800886  0.343214  1
  Fe  Fe26  1  0.348312  0.800886  0.343214  1
  Fe  Fe27  1  0.280655  0.330340  0.330514  1
  Fe  Fe28  1  0.014979  0.800886  0.343214  1
  Fe  Fe29  1  0.947322  0.330340  0.330514  1
  Fe  Fe30  1  0.613989  0.330340  0.330514  1
  Fe  Fe31  1  0.092038  0.065608  0.336636  1
  Fe  Fe32  1  0.758704  0.065608  0.336636  1
  Fe  Fe33  1  0.689642  0.595206  0.324644  1
  Fe  Fe34  1  0.425371  0.065608  0.336636  1
  Fe  Fe35  1  0.356308  0.595206  0.324644  1
  Fe  Fe36  1  0.022975  0.595206  0.324644  1
  Fe  Fe37  1  0.484790  0.740786  0.368038  1
  Fe  Fe38  1  0.151457  0.740786  0.368038  1
  Fe  Fe39  1  0.083357  0.270782  0.355417  1
  Fe  Fe40  1  0.818124  0.740786  0.368038  1
  Fe  Fe41  1  0.750023  0.270782  0.355417  1
  Fe  Fe42  1  0.416690  0.270782  0.355417  1
  Fe  Fe43  1  0.895844  0.005901  0.361698  1
  Fe  Fe44  1  0.562511  0.005901  0.361698  1
  Fe  Fe45  1  0.494081  0.535809  0.349359  1
  Fe  Fe46  1  0.229177  0.005901  0.361698  1
  Fe  Fe47  1  0.160747  0.535809  0.349359  1
  Fe  Fe48  1  0.827414  0.535809  0.349359  1
  Fe  Fe49  1  0.288014  0.680685  0.392999  1
  Fe  Fe50  1  0.954681  0.680685  0.392999  1
  Fe  Fe51  1  0.886367  0.210631  0.380322  1
  Fe  Fe52  1  0.621347  0.680685  0.392999  1
  Fe  Fe53  1  0.553033  0.210631  0.380322  1
  Fe  Fe54  1  0.219700  0.210631  0.380322  1
  Fe  Fe55  1  0.699331  0.945855  0.386718  1
  Fe  Fe56  1  0.365997  0.945855  0.386718  1
  Fe  Fe57  1  0.297455  0.475475  0.374221  1
  Fe  Fe58  1  0.032664  0.945855  0.386718  1
  Fe  Fe59  1  0.964122  0.475475  0.374221  1
  Fe  Fe60  1  0.630788  0.475475  0.374221  1
  Fe  Fe61  1  0.091336  0.620689  0.417880  1
  Fe  Fe62  1  0.758003  0.620689  0.417880  1
  Fe  Fe63  1  0.689666  0.150763  0.405351  1
  Fe  Fe64  1  0.424670  0.620689  0.417880  1
  Fe  Fe65  1  0.356332  0.150763  0.405351  1
  Fe  Fe66  1  0.022999  0.150763  0.405351  1
  Fe  Fe67  1  0.502704  0.885758  0.411672  1
  Fe  Fe68  1  0.169371  0.885758  0.411672  1
  Fe  Fe69  1  0.100915  0.415555  0.399179  1
  Fe  Fe70  1  0.836037  0.885758  0.411672  1
  Fe  Fe71  1  0.767582  0.415555  0.399179  1
  Fe  Fe72  1  0.434249  0.415555  0.399179  1
  Fe  Fe73  1  0.894715  0.560741  0.442816  1
  Fe  Fe74  1  0.561381  0.560741  0.442816  1
  Fe  Fe75  1  0.493056  0.090843  0.430317  1
  Fe  Fe76  1  0.228048  0.560741  0.442816  1
  Fe  Fe77  1  0.159723  0.090843  0.430317  1
  Fe  Fe78  1  0.826389  0.090843  0.430317  1
  Fe  Fe79  1  0.306057  0.825774  0.436621  1
  Fe  Fe80  1  0.972724  0.825774  0.436621  1
  Fe  Fe81  1  0.904347  0.355628  0.424092  1
  Fe  Fe82  1  0.639390  0.825774  0.436621  1
  Fe  Fe83  1  0.571014  0.355628  0.424092  1
  Fe  Fe84  1  0.237681  0.355628  0.424092  1
  Fe  Fe85  1  0.698070  0.500791  0.467748  1
  Fe  Fe86  1  0.364737  0.500791  0.467748  1
  Fe  Fe87  1  0.296416  0.030860  0.455280  1
  Fe  Fe88  1  0.031403  0.500791  0.467748  1
  Fe  Fe89  1  0.963083  0.030860  0.455280  1
  Fe  Fe90  1  0.629750  0.030860  0.455280  1
  Fe  Fe91  1  0.109416  0.765767  0.461554  1
  Fe  Fe92  1  0.776083  0.765767  0.461554  1
  Fe  Fe93  1  0.707746  0.295726  0.449059  1
  Fe  Fe94  1  0.442749  0.765767  0.461554  1
  Fe  Fe95  1  0.374412  0.295726  0.449059  1
  Fe  Fe96  1  0.041079  0.295726  0.449059  1
  Fe  Fe97  1  0.501445  0.440852  0.492697  1
  Fe  Fe98  1  0.168111  0.440852  0.492697  1
  Fe  Fe99  1  0.099793  0.970890  0.480229  1
  Fe  Fe100  1  0.834778  0.440852  0.492697  1
  Fe  Fe101  1  0.766460  0.970890  0.480229  1
  Fe  Fe102  1  0.433127  0.970890  0.480229  1
  Fe  Fe103  1  0.912781  0.705790  0.486493  1
  Fe  Fe104  1  0.579448  0.705790  0.486493  1
  Fe  Fe105  1  0.511128  0.235796  0.474012  1
  Fe  Fe106  1  0.246115  0.705790  0.486493  1
  Fe  Fe107  1  0.177795  0.235796  0.474012  1
  Fe  Fe108  1  0.844462  0.235796  0.474012  1
  Fe  Fe109  1  0.304817  0.380907  0.517651  1
  Fe  Fe110  1  0.971484  0.380907  0.517651  1
  Fe  Fe111  1  0.903164  0.910913  0.505170  1
  Fe  Fe112  1  0.638151  0.380907  0.517651  1
  Fe  Fe113  1  0.569831  0.910913  0.505170  1
  Fe  Fe114  1  0.236498  0.910913  0.505170  1
  Fe  Fe115  1  0.716152  0.645813  0.511434  1
  Fe  Fe116  1  0.382819  0.645813  0.511434  1
  Fe  Fe117  1  0.314501  0.175851  0.498966  1
  Fe  Fe118  1  0.049486  0.645813  0.511434  1
  Fe  Fe119  1  0.981168  0.175851  0.498966  1
  Fe  Fe120  1  0.647834  0.175851  0.498966  1
  Fe  Fe121  1  0.108200  0.320977  0.542604  1
  Fe  Fe122  1  0.774867  0.320977  0.542604  1
  Fe  Fe123  1  0.706530  0.850936  0.530109  1
  Fe  Fe124  1  0.441533  0.320977  0.542604  1
  Fe  Fe125  1  0.373196  0.850936  0.530109  1
  Fe  Fe126  1  0.039863  0.850936  0.530109  1
  Fe  Fe127  1  0.519529  0.585843  0.536384  1
  Fe  Fe128  1  0.186196  0.585843  0.536384  1
  Fe  Fe129  1  0.117876  0.115912  0.523915  1
  Fe  Fe130  1  0.852863  0.585843  0.536384  1
  Fe  Fe131  1  0.784542  0.115912  0.523915  1
  Fe  Fe132  1  0.451209  0.115912  0.523915  1
  Fe  Fe133  1  0.911598  0.261075  0.567571  1
  Fe  Fe134  1  0.578265  0.261075  0.567571  1
  Fe  Fe135  1  0.509889  0.790929  0.555043  1
  Fe  Fe136  1  0.244932  0.261075  0.567571  1
  Fe  Fe137  1  0.176555  0.790929  0.555043  1
  Fe  Fe138  1  0.843222  0.790929  0.555043  1
  Fe  Fe139  1  0.322890  0.525859  0.561346  1
  Fe  Fe140  1  0.989556  0.525859  0.561346  1
  Fe  Fe141  1  0.921231  0.055962  0.548848  1
  Fe  Fe142  1  0.656223  0.525859  0.561346  1
  Fe  Fe143  1  0.587898  0.055962  0.548848  1
  Fe  Fe144  1  0.254564  0.055962  0.548848  1
  Fe  Fe145  1  0.715030  0.201148  0.592485  1
  Fe  Fe146  1  0.381697  0.201148  0.592485  1
  Fe  Fe147  1  0.313242  0.730945  0.579991  1
  Fe  Fe148  1  0.048364  0.201148  0.592485  1
  Fe  Fe149  1  0.979908  0.730945  0.579991  1
  Fe  Fe150  1  0.646575  0.730945  0.579991  1
  Fe  Fe151  1  0.126280  0.465940  0.586313  1
  Fe  Fe152  1  0.792947  0.465940  0.586313  1
  Fe  Fe153  1  0.724609  0.996014  0.573783  1
  Fe  Fe154  1  0.459613  0.465940  0.586313  1
  Fe  Fe155  1  0.391276  0.996014  0.573783  1
  Fe  Fe156  1  0.057943  0.996014  0.573783  1
  Fe  Fe157  1  0.518491  0.141228  0.617442  1
  Fe  Fe158  1  0.185157  0.141228  0.617442  1
  Fe  Fe159  1  0.116615  0.670848  0.604945  1
  Fe  Fe160  1  0.851824  0.141228  0.617442  1
  Fe  Fe161  1  0.783282  0.670848  0.604945  1
  Fe  Fe162  1  0.449948  0.670848  0.604945  1
  Fe  Fe163  1  0.929579  0.406072  0.611342  1
  Fe  Fe164  1  0.596246  0.406072  0.611342  1
  Fe  Fe165  1  0.527932  0.936018  0.598665  1
  Fe  Fe166  1  0.262912  0.406072  0.611342  1
  Fe  Fe167  1  0.194598  0.936018  0.598665  1
  Fe  Fe168  1  0.861265  0.936018  0.598665  1
  Fe  Fe169  1  0.321865  0.080893  0.642305  1
  Fe  Fe170  1  0.988532  0.080893  0.642305  1
  Fe  Fe171  1  0.920102  0.610802  0.629965  1
  Fe  Fe172  1  0.655198  0.080893  0.642305  1
  Fe  Fe173  1  0.586768  0.610802  0.629965  1
  Fe  Fe174  1  0.253435  0.610802  0.629965  1
  Fe  Fe175  1  0.732589  0.345921  0.636246  1
  Fe  Fe176  1  0.399256  0.345921  0.636246  1
  Fe  Fe177  1  0.331155  0.875917  0.623625  1
  Fe  Fe178  1  0.065922  0.345921  0.636246  1
  Fe  Fe179  1  0.997822  0.875917  0.623625  1
  Fe  Fe180  1  0.664489  0.875917  0.623625  1
  Fe  Fe181  1  0.126304  0.021497  0.667020  1
  Fe  Fe182  1  0.792971  0.021497  0.667020  1
  Fe  Fe183  1  0.723908  0.551095  0.655027  1
  Fe  Fe184  1  0.459637  0.021497  0.667020  1
  Fe  Fe185  1  0.390575  0.551095  0.655027  1
  Fe  Fe186  1  0.057241  0.551095  0.655027  1
  Fe  Fe187  1  0.535290  0.286363  0.661150  1
  Fe  Fe188  1  0.201957  0.286363  0.661150  1
  Fe  Fe189  1  0.134300  0.815817  0.648450  1
  Fe  Fe190  1  0.868624  0.286363  0.661150  1
  Fe  Fe191  1  0.800967  0.815817  0.648450  1
  Fe  Fe192  1  0.467633  0.815817  0.648450  1
  Fe  Fe193  1  0.928166  0.960010  0.693001  1
  Fe  Fe194  1  0.594833  0.960010  0.693001  1
  Fe  Fe195  1  0.527544  0.491304  0.680813  1
  Fe  Fe196  1  0.261499  0.960010  0.693001  1
  Fe  Fe197  1  0.194211  0.491304  0.680813  1
  Fe  Fe198  1  0.860877  0.491304  0.680813  1
  Fe  Fe199  1  0.338784  0.226112  0.686943  1
  Fe  Fe200  1  0.005451  0.226112  0.686943  1
  Fe  Fe201  1  0.936188  0.754993  0.673738  1
  Fe  Fe202  1  0.672117  0.226112  0.686943  1
  Fe  Fe203  1  0.602854  0.754993  0.673738  1
  Fe  Fe204  1  0.269521  0.754993  0.673738  1
  Fe  Fe205  1  0.731125  0.900895  0.716931  1
  Fe  Fe206  1  0.397791  0.900895  0.716931  1
  Fe  Fe207  1  0.334144  0.433311  0.705865  1
  Fe  Fe208  1  0.064458  0.900895  0.716931  1
  Fe  Fe209  1  1.000811  0.433311  0.705865  1
  Fe  Fe210  1  0.667477  0.433311  0.705865  1
  Fe  Fe211  1  0.141908  0.168005  0.711577  1
  Fe  Fe212  1  0.808574  0.168005  0.711577  1
  Fe  Fe213  1  0.739165  0.694551  0.699850  1
  Fe  Fe214  1  0.475241  0.168005  0.711577  1
  Fe  Fe215  1  0.405831  0.694551  0.699850  1
  Fe  Fe216  1  0.072498  0.694551  0.699850  1
