# generated using pymatgen
data_AlFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97076125
_cell_length_b   12.53439706
_cell_length_c   48.80921561
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe3
_chemical_formula_sum   'Al48 Fe144'
_cell_volume   4626.22053611
_cell_formula_units_Z   48
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
  Al  Al1  1  0.247005  0.553019  0.310777  1
  Al  Al2  1  0.022650  0.103102  0.274982  1
  Al  Al3  1  0.139388  0.837309  0.292121  1
  Al  Al4  1  0.357711  0.274741  0.331368  1
  Al  Al5  1  0.639388  0.837309  0.292121  1
  Al  Al6  1  0.857711  0.274741  0.331368  1
  Al  Al7  1  0.747005  0.553019  0.310777  1
  Al  Al8  1  0.522650  0.103102  0.274982  1
  Al  Al9  1  0.689802  0.440918  0.389027  1
  Al  Al10  1  0.468243  0.996941  0.351505  1
  Al  Al11  1  0.579250  0.718981  0.369642  1
  Al  Al12  1  0.800932  0.163355  0.407988  1
  Al  Al13  1  0.079250  0.718981  0.369642  1
  Al  Al14  1  0.300932  0.163355  0.407988  1
  Al  Al15  1  0.189802  0.440918  0.389027  1
  Al  Al16  1  0.968243  0.996941  0.351505  1
  Al  Al17  1  0.132737  0.328738  0.466063  1
  Al  Al18  1  0.911187  0.884644  0.427608  1
  Al  Al19  1  0.022020  0.606635  0.446544  1
  Al  Al20  1  0.243645  0.050908  0.485172  1
  Al  Al21  1  0.522020  0.606635  0.446544  1
  Al  Al22  1  0.743645  0.050908  0.485172  1
  Al  Al23  1  0.632737  0.328738  0.466063  1
  Al  Al24  1  0.411187  0.884644  0.427608  1
  Al  Al25  1  0.575691  0.216640  0.543054  1
  Al  Al26  1  0.354163  0.772558  0.504445  1
  Al  Al27  1  0.465043  0.494726  0.523599  1
  Al  Al28  1  0.686449  0.938567  0.562201  1
  Al  Al29  1  0.965043  0.494726  0.523599  1
  Al  Al30  1  0.186449  0.938567  0.562201  1
  Al  Al31  1  0.075691  0.216640  0.543054  1
  Al  Al32  1  0.854163  0.772558  0.504445  1
  Al  Al33  1  0.018219  0.103677  0.619782  1
  Al  Al34  1  0.797207  0.660662  0.581458  1
  Al  Al35  1  0.907989  0.382591  0.600443  1
  Al  Al36  1  0.129949  0.827645  0.639685  1
  Al  Al37  1  0.407989  0.382591  0.600443  1
  Al  Al38  1  0.629949  0.827645  0.639685  1
  Al  Al39  1  0.518219  0.103677  0.619782  1
  Al  Al40  1  0.297207  0.660662  0.581458  1
  Al  Al41  1  0.463726  0.996394  0.695699  1
  Al  Al42  1  0.239688  0.547799  0.658668  1
  Al  Al43  1  0.350513  0.269670  0.677228  1
  Al  Al44  1  0.569344  0.708295  0.714990  1
  Al  Al45  1  0.850513  0.269670  0.677228  1
  Al  Al46  1  0.069344  0.708295  0.714990  1
  Al  Al47  1  0.963726  0.996394  0.695699  1
  Al  Al48  1  0.739688  0.547799  0.658668  1
  Fe  Fe49  1  0.357125  0.774050  0.331620  1
  Fe  Fe50  1  0.135686  0.329993  0.293170  1
  Fe  Fe51  1  0.940600  0.939995  0.304134  1
  Fe  Fe52  1  0.163451  0.386606  0.340940  1
  Fe  Fe53  1  0.663489  0.887032  0.340782  1
  Fe  Fe54  1  0.440239  0.439342  0.301673  1
  Fe  Fe55  1  0.026484  0.610911  0.274759  1
  Fe  Fe56  1  0.247624  0.053930  0.310674  1
  Fe  Fe57  1  0.053640  0.666690  0.321640  1
  Fe  Fe58  1  0.833070  0.224473  0.282477  1
  Fe  Fe59  1  0.333536  0.725349  0.282764  1
  Fe  Fe60  1  0.552220  0.163434  0.322350  1
  Fe  Fe61  1  0.526484  0.610911  0.274759  1
  Fe  Fe62  1  0.747624  0.053930  0.310674  1
  Fe  Fe63  1  0.553640  0.666690  0.321640  1
  Fe  Fe64  1  0.333070  0.224473  0.282477  1
  Fe  Fe65  1  0.833536  0.725349  0.282764  1
  Fe  Fe66  1  0.052220  0.163434  0.322350  1
  Fe  Fe67  1  0.857125  0.774050  0.331620  1
  Fe  Fe68  1  0.635686  0.329993  0.293170  1
  Fe  Fe69  1  0.440600  0.939995  0.304134  1
  Fe  Fe70  1  0.663451  0.386606  0.340940  1
  Fe  Fe71  1  0.163489  0.887032  0.340782  1
  Fe  Fe72  1  0.940239  0.439342  0.301673  1
  Fe  Fe73  1  0.800175  0.662104  0.408079  1
  Fe  Fe74  1  0.579141  0.219112  0.370031  1
  Fe  Fe75  1  0.384223  0.829239  0.379616  1
  Fe  Fe76  1  0.606082  0.273991  0.417991  1
  Fe  Fe77  1  0.105889  0.773738  0.417766  1
  Fe  Fe78  1  0.884850  0.330703  0.379261  1
  Fe  Fe79  1  0.468620  0.497198  0.349867  1
  Fe  Fe80  1  0.690122  0.941234  0.388990  1
  Fe  Fe81  1  0.495067  0.551693  0.398311  1
  Fe  Fe82  1  0.273544  0.107743  0.359752  1
  Fe  Fe83  1  0.773294  0.606804  0.359645  1
  Fe  Fe84  1  0.995510  0.052232  0.399065  1
  Fe  Fe85  1  0.968620  0.497198  0.349867  1
  Fe  Fe86  1  0.190122  0.941234  0.388990  1
  Fe  Fe87  1  0.995067  0.551693  0.398311  1
  Fe  Fe88  1  0.773544  0.107743  0.359752  1
  Fe  Fe89  1  0.273294  0.606804  0.359645  1
  Fe  Fe90  1  0.495510  0.052232  0.399065  1
  Fe  Fe91  1  0.300175  0.662104  0.408079  1
  Fe  Fe92  1  0.079141  0.219112  0.370031  1
  Fe  Fe93  1  0.884223  0.829239  0.379616  1
  Fe  Fe94  1  0.106082  0.273991  0.417991  1
  Fe  Fe95  1  0.605889  0.773738  0.417766  1
  Fe  Fe96  1  0.384850  0.330703  0.379261  1
  Fe  Fe97  1  0.243445  0.550632  0.485228  1
  Fe  Fe98  1  0.022106  0.106987  0.446937  1
  Fe  Fe99  1  0.827260  0.717427  0.456298  1
  Fe  Fe100  1  0.048924  0.161769  0.494951  1
  Fe  Fe101  1  0.548902  0.661744  0.494742  1
  Fe  Fe102  1  0.327497  0.217961  0.456239  1
  Fe  Fe103  1  0.911518  0.385098  0.427394  1
  Fe  Fe104  1  0.132836  0.828790  0.465886  1
  Fe  Fe105  1  0.938155  0.439845  0.475519  1
  Fe  Fe106  1  0.716831  0.996212  0.437068  1
  Fe  Fe107  1  0.216678  0.495657  0.437114  1
  Fe  Fe108  1  0.438170  0.939677  0.475642  1
  Fe  Fe109  1  0.411518  0.385098  0.427394  1
  Fe  Fe110  1  0.632836  0.828790  0.465886  1
  Fe  Fe111  1  0.438155  0.439845  0.475519  1
  Fe  Fe112  1  0.216831  0.996212  0.437068  1
  Fe  Fe113  1  0.716678  0.495657  0.437114  1
  Fe  Fe114  1  0.938170  0.939677  0.475642  1
  Fe  Fe115  1  0.743445  0.550632  0.485228  1
  Fe  Fe116  1  0.522106  0.106987  0.446937  1
  Fe  Fe117  1  0.327260  0.717427  0.456298  1
  Fe  Fe118  1  0.548924  0.161769  0.494951  1
  Fe  Fe119  1  0.048902  0.661744  0.494742  1
  Fe  Fe120  1  0.827497  0.217961  0.456239  1
  Fe  Fe121  1  0.686333  0.438425  0.562229  1
  Fe  Fe122  1  0.464914  0.994560  0.523704  1
  Fe  Fe123  1  0.270338  0.605623  0.533344  1
  Fe  Fe124  1  0.491714  0.049389  0.571753  1
  Fe  Fe125  1  0.991868  0.549694  0.571646  1
  Fe  Fe126  1  0.770350  0.105650  0.533278  1
  Fe  Fe127  1  0.354324  0.272778  0.504384  1
  Fe  Fe128  1  0.575840  0.716847  0.542959  1
  Fe  Fe129  1  0.381025  0.327593  0.552463  1
  Fe  Fe130  1  0.159591  0.883699  0.514042  1
  Fe  Fe131  1  0.659634  0.383620  0.514126  1
  Fe  Fe132  1  0.881111  0.827605  0.552573  1
  Fe  Fe133  1  0.854324  0.272778  0.504384  1
  Fe  Fe134  1  0.075840  0.716847  0.542959  1
  Fe  Fe135  1  0.881025  0.327593  0.552463  1
  Fe  Fe136  1  0.659591  0.883699  0.514042  1
  Fe  Fe137  1  0.159634  0.383620  0.514126  1
  Fe  Fe138  1  0.381111  0.827605  0.552573  1
  Fe  Fe139  1  0.186333  0.438425  0.562229  1
  Fe  Fe140  1  0.964914  0.994560  0.523704  1
  Fe  Fe141  1  0.770338  0.605623  0.533344  1
  Fe  Fe142  1  0.991714  0.049389  0.571753  1
  Fe  Fe143  1  0.491868  0.549694  0.571646  1
  Fe  Fe144  1  0.270350  0.105650  0.533278  1
  Fe  Fe145  1  0.129830  0.327514  0.639521  1
  Fe  Fe146  1  0.907960  0.882625  0.600693  1
  Fe  Fe147  1  0.713281  0.493487  0.610346  1
  Fe  Fe148  1  0.934294  0.936656  0.648772  1
  Fe  Fe149  1  0.434567  0.437235  0.648361  1
  Fe  Fe150  1  0.213216  0.993363  0.610400  1
  Fe  Fe151  1  0.797119  0.160390  0.581347  1
  Fe  Fe152  1  0.018623  0.604394  0.619590  1
  Fe  Fe153  1  0.823828  0.215227  0.629328  1
  Fe  Fe154  1  0.602747  0.772004  0.591256  1
  Fe  Fe155  1  0.102559  0.271465  0.591217  1
  Fe  Fe156  1  0.324038  0.715492  0.629593  1
  Fe  Fe157  1  0.297119  0.160390  0.581347  1
  Fe  Fe158  1  0.518623  0.604394  0.619590  1
  Fe  Fe159  1  0.323828  0.215227  0.629328  1
  Fe  Fe160  1  0.102747  0.772004  0.591256  1
  Fe  Fe161  1  0.602559  0.271465  0.591217  1
  Fe  Fe162  1  0.824038  0.715492  0.629593  1
  Fe  Fe163  1  0.629830  0.327514  0.639521  1
  Fe  Fe164  1  0.407960  0.882625  0.600693  1
  Fe  Fe165  1  0.213281  0.493487  0.610346  1
  Fe  Fe166  1  0.434294  0.936656  0.648772  1
  Fe  Fe167  1  0.934567  0.437235  0.648361  1
  Fe  Fe168  1  0.713216  0.993363  0.610400  1
  Fe  Fe169  1  0.570902  0.211312  0.715223  1
  Fe  Fe170  1  0.349638  0.768038  0.677795  1
  Fe  Fe171  1  0.156770  0.382371  0.688790  1
  Fe  Fe172  1  0.378606  0.827279  0.724979  1
  Fe  Fe173  1  0.879428  0.328735  0.725459  1
  Fe  Fe174  1  0.656333  0.881448  0.688585  1
  Fe  Fe175  1  0.239954  0.048211  0.658789  1
  Fe  Fe176  1  0.462852  0.494637  0.695530  1
  Fe  Fe177  1  0.266642  0.102461  0.707735  1
  Fe  Fe178  1  0.045613  0.659861  0.667197  1
  Fe  Fe179  1  0.546150  0.160723  0.667277  1
  Fe  Fe180  1  0.764179  0.597515  0.707600  1
  Fe  Fe181  1  0.739954  0.048211  0.658789  1
  Fe  Fe182  1  0.962852  0.494637  0.695530  1
  Fe  Fe183  1  0.766642  0.102461  0.707735  1
  Fe  Fe184  1  0.545613  0.659861  0.667197  1
  Fe  Fe185  1  0.046150  0.160723  0.667277  1
  Fe  Fe186  1  0.264179  0.597515  0.707600  1
  Fe  Fe187  1  0.070902  0.211312  0.715223  1
  Fe  Fe188  1  0.849638  0.768038  0.677795  1
  Fe  Fe189  1  0.656770  0.382371  0.688790  1
  Fe  Fe190  1  0.878606  0.827279  0.724979  1
  Fe  Fe191  1  0.379428  0.328735  0.725459  1
  Fe  Fe192  1  0.156333  0.881448  0.688585  1
