# generated using pymatgen
data_AlFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98748629
_cell_length_b   17.67405987
_cell_length_c   50.45340841
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe3
_chemical_formula_sum   'Al72 Fe216'
_cell_volume   6942.22621214
_cell_formula_units_Z   72
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  0.376947  0.792580  0.308441  1
  Al  Al2  1  0.534123  0.108006  0.335727  1
  Al  Al3  1  0.220029  0.478362  0.285276  1
  Al  Al4  1  0.220029  0.978362  0.285276  1
  Al  Al5  1  0.376947  0.292580  0.308441  1
  Al  Al6  1  0.534123  0.608006  0.335727  1
  Al  Al7  1  0.720029  0.978362  0.285276  1
  Al  Al8  1  0.876947  0.292580  0.308441  1
  Al  Al9  1  0.034123  0.608006  0.335727  1
  Al  Al10  1  0.876947  0.792580  0.308441  1
  Al  Al11  1  0.034123  0.108006  0.335727  1
  Al  Al12  1  0.720029  0.478362  0.285276  1
  Al  Al13  1  0.849120  0.739811  0.386638  1
  Al  Al14  1  0.006300  0.054996  0.412393  1
  Al  Al15  1  0.691444  0.423807  0.361399  1
  Al  Al16  1  0.691444  0.923807  0.361399  1
  Al  Al17  1  0.849120  0.239811  0.386638  1
  Al  Al18  1  0.006300  0.554996  0.412393  1
  Al  Al19  1  0.191444  0.923807  0.361399  1
  Al  Al20  1  0.349120  0.239811  0.386638  1
  Al  Al21  1  0.506300  0.554996  0.412393  1
  Al  Al22  1  0.349120  0.739811  0.386638  1
  Al  Al23  1  0.506300  0.054996  0.412393  1
  Al  Al24  1  0.191444  0.423807  0.361399  1
  Al  Al25  1  0.320923  0.685996  0.463773  1
  Al  Al26  1  0.478129  1.001252  0.489323  1
  Al  Al27  1  0.163442  0.370207  0.438034  1
  Al  Al28  1  0.163442  0.870207  0.438034  1
  Al  Al29  1  0.320923  0.185996  0.463773  1
  Al  Al30  1  0.478129  0.501252  0.489323  1
  Al  Al31  1  0.663442  0.870207  0.438034  1
  Al  Al32  1  0.820923  0.185996  0.463773  1
  Al  Al33  1  0.978129  0.501252  0.489323  1
  Al  Al34  1  0.820923  0.685996  0.463773  1
  Al  Al35  1  0.978129  1.001252  0.489323  1
  Al  Al36  1  0.663442  0.370207  0.438034  1
  Al  Al37  1  0.792800  0.632278  0.540610  1
  Al  Al38  1  0.950156  0.947896  0.566434  1
  Al  Al39  1  0.635537  0.316912  0.515081  1
  Al  Al40  1  0.635537  0.816912  0.515081  1
  Al  Al41  1  0.792800  0.132278  0.540610  1
  Al  Al42  1  0.950156  0.447896  0.566434  1
  Al  Al43  1  0.135537  0.816912  0.515081  1
  Al  Al44  1  0.292800  0.132278  0.540610  1
  Al  Al45  1  0.450156  0.447896  0.566434  1
  Al  Al46  1  0.292800  0.632278  0.540610  1
  Al  Al47  1  0.450156  0.947896  0.566434  1
  Al  Al48  1  0.135537  0.316912  0.515081  1
  Al  Al49  1  0.264625  0.578364  0.617425  1
  Al  Al50  1  0.422358  0.894999  0.643929  1
  Al  Al51  1  0.107453  0.263327  0.592050  1
  Al  Al52  1  0.107453  0.763327  0.592050  1
  Al  Al53  1  0.264625  0.078364  0.617425  1
  Al  Al54  1  0.422358  0.394999  0.643929  1
  Al  Al55  1  0.607453  0.763327  0.592050  1
  Al  Al56  1  0.764625  0.078364  0.617425  1
  Al  Al57  1  0.922358  0.394999  0.643929  1
  Al  Al58  1  0.764625  0.578364  0.617425  1
  Al  Al59  1  0.922358  0.894999  0.643929  1
  Al  Al60  1  0.607453  0.263327  0.592050  1
  Al  Al61  1  0.738185  0.527830  0.693296  1
  Al  Al62  1  0.891885  0.836542  0.719347  1
  Al  Al63  1  0.578864  0.208954  0.669156  1
  Al  Al64  1  0.578864  0.708954  0.669156  1
  Al  Al65  1  0.738185  0.027830  0.693296  1
  Al  Al66  1  0.891885  0.336542  0.719347  1
  Al  Al67  1  0.078864  0.708954  0.669156  1
  Al  Al68  1  0.238185  0.027830  0.693296  1
  Al  Al69  1  0.391885  0.336542  0.719347  1
  Al  Al70  1  0.238185  0.527830  0.693296  1
  Al  Al71  1  0.391885  0.836542  0.719347  1
  Al  Al72  1  0.078864  0.208954  0.669156  1
  Fe  Fe73  1  0.456407  0.951906  0.322148  1
  Fe  Fe74  1  0.141732  0.320933  0.272831  1
  Fe  Fe75  1  0.298311  0.635339  0.297215  1
  Fe  Fe76  1  0.010219  0.059111  0.289802  1
  Fe  Fe77  1  0.166595  0.372164  0.316904  1
  Fe  Fe78  1  0.323814  0.687782  0.341847  1
  Fe  Fe79  1  0.745294  0.029969  0.329606  1
  Fe  Fe80  1  0.431680  0.401293  0.276831  1
  Fe  Fe81  1  0.586598  0.711938  0.303135  1
  Fe  Fe82  1  0.141732  0.820933  0.272831  1
  Fe  Fe83  1  0.298311  0.135339  0.297215  1
  Fe  Fe84  1  0.456407  0.451906  0.322148  1
  Fe  Fe85  1  0.166595  0.872164  0.316904  1
  Fe  Fe86  1  0.323814  0.187782  0.341847  1
  Fe  Fe87  1  0.010219  0.559111  0.289802  1
  Fe  Fe88  1  0.431680  0.901293  0.276831  1
  Fe  Fe89  1  0.586598  0.211938  0.303135  1
  Fe  Fe90  1  0.745294  0.529969  0.329606  1
  Fe  Fe91  1  0.641732  0.820933  0.272831  1
  Fe  Fe92  1  0.798311  0.135339  0.297215  1
  Fe  Fe93  1  0.956407  0.451906  0.322148  1
  Fe  Fe94  1  0.666595  0.872164  0.316904  1
  Fe  Fe95  1  0.823814  0.187782  0.341847  1
  Fe  Fe96  1  0.510219  0.559111  0.289802  1
  Fe  Fe97  1  0.931680  0.901293  0.276831  1
  Fe  Fe98  1  0.086598  0.211938  0.303135  1
  Fe  Fe99  1  0.245294  0.529969  0.329606  1
  Fe  Fe100  1  0.956407  0.951906  0.322148  1
  Fe  Fe101  1  0.641732  0.320933  0.272831  1
  Fe  Fe102  1  0.798311  0.635339  0.297215  1
  Fe  Fe103  1  0.510219  0.059111  0.289802  1
  Fe  Fe104  1  0.666595  0.372164  0.316904  1
  Fe  Fe105  1  0.823814  0.687782  0.341847  1
  Fe  Fe106  1  0.245294  0.029969  0.329606  1
  Fe  Fe107  1  0.931680  0.401293  0.276831  1
  Fe  Fe108  1  0.086598  0.711938  0.303135  1
  Fe  Fe109  1  0.927410  0.896786  0.399342  1
  Fe  Fe110  1  0.612611  0.265651  0.348124  1
  Fe  Fe111  1  0.770372  0.581961  0.374139  1
  Fe  Fe112  1  0.480696  1.002527  0.367525  1
  Fe  Fe113  1  0.638082  0.318007  0.393113  1
  Fe  Fe114  1  0.795683  0.634068  0.418877  1
  Fe  Fe115  1  0.216947  0.976009  0.406102  1
  Fe  Fe116  1  0.902141  0.344871  0.353978  1
  Fe  Fe117  1  0.059741  0.660800  0.380443  1
  Fe  Fe118  1  0.612611  0.765651  0.348124  1
  Fe  Fe119  1  0.770372  0.081961  0.374139  1
  Fe  Fe120  1  0.927410  0.396786  0.399342  1
  Fe  Fe121  1  0.638082  0.818007  0.393113  1
  Fe  Fe122  1  0.795683  0.134068  0.418877  1
  Fe  Fe123  1  0.480696  0.502527  0.367525  1
  Fe  Fe124  1  0.902141  0.844871  0.353978  1
  Fe  Fe125  1  0.059741  0.160800  0.380443  1
  Fe  Fe126  1  0.216947  0.476009  0.406102  1
  Fe  Fe127  1  0.112611  0.765651  0.348124  1
  Fe  Fe128  1  0.270372  0.081961  0.374139  1
  Fe  Fe129  1  0.427410  0.396786  0.399342  1
  Fe  Fe130  1  0.138082  0.818007  0.393113  1
  Fe  Fe131  1  0.295683  0.134068  0.418877  1
  Fe  Fe132  1  0.980696  0.502527  0.367525  1
  Fe  Fe133  1  0.402141  0.844871  0.353978  1
  Fe  Fe134  1  0.559741  0.160800  0.380443  1
  Fe  Fe135  1  0.716947  0.476009  0.406102  1
  Fe  Fe136  1  0.427410  0.896786  0.399342  1
  Fe  Fe137  1  0.112611  0.265651  0.348124  1
  Fe  Fe138  1  0.270372  0.581961  0.374139  1
  Fe  Fe139  1  0.980696  1.002527  0.367525  1
  Fe  Fe140  1  0.138082  0.318007  0.393113  1
  Fe  Fe141  1  0.295683  0.634068  0.418877  1
  Fe  Fe142  1  0.716947  0.976009  0.406102  1
  Fe  Fe143  1  0.402141  0.344871  0.353978  1
  Fe  Fe144  1  0.559741  0.660800  0.380443  1
  Fe  Fe145  1  0.399540  0.843649  0.476543  1
  Fe  Fe146  1  0.084948  0.212769  0.425308  1
  Fe  Fe147  1  0.242207  0.528150  0.450898  1
  Fe  Fe148  1  0.952765  0.949130  0.444372  1
  Fe  Fe149  1  0.110185  0.264798  0.470192  1
  Fe  Fe150  1  0.267450  0.580178  0.495761  1
  Fe  Fe151  1  0.688851  0.922416  0.482923  1
  Fe  Fe152  1  0.374254  0.291534  0.431618  1
  Fe  Fe153  1  0.531588  0.607046  0.457316  1
  Fe  Fe154  1  0.084948  0.712769  0.425308  1
  Fe  Fe155  1  0.242207  0.028150  0.450898  1
  Fe  Fe156  1  0.399540  0.343649  0.476543  1
  Fe  Fe157  1  0.110185  0.764798  0.470192  1
  Fe  Fe158  1  0.267450  0.080178  0.495761  1
  Fe  Fe159  1  0.952765  0.449130  0.444372  1
  Fe  Fe160  1  0.374254  0.791534  0.431618  1
  Fe  Fe161  1  0.531588  0.107046  0.457316  1
  Fe  Fe162  1  0.688851  0.422416  0.482923  1
  Fe  Fe163  1  0.584948  0.712769  0.425308  1
  Fe  Fe164  1  0.742207  0.028150  0.450898  1
  Fe  Fe165  1  0.899540  0.343649  0.476543  1
  Fe  Fe166  1  0.610185  0.764798  0.470192  1
  Fe  Fe167  1  0.767450  0.080178  0.495761  1
  Fe  Fe168  1  0.452765  0.449130  0.444372  1
  Fe  Fe169  1  0.874254  0.791534  0.431618  1
  Fe  Fe170  1  0.031588  0.107046  0.457316  1
  Fe  Fe171  1  0.188851  0.422416  0.482923  1
  Fe  Fe172  1  0.899540  0.843649  0.476543  1
  Fe  Fe173  1  0.584948  0.212769  0.425308  1
  Fe  Fe174  1  0.742207  0.528150  0.450898  1
  Fe  Fe175  1  0.452765  0.949130  0.444372  1
  Fe  Fe176  1  0.610185  0.264798  0.470192  1
  Fe  Fe177  1  0.767450  0.580178  0.495761  1
  Fe  Fe178  1  0.188851  0.922416  0.482923  1
  Fe  Fe179  1  0.874254  0.291534  0.431618  1
  Fe  Fe180  1  0.031588  0.607046  0.457316  1
  Fe  Fe181  1  0.871560  0.790249  0.553617  1
  Fe  Fe182  1  0.556849  0.159120  0.502231  1
  Fe  Fe183  1  0.714127  0.474510  0.527805  1
  Fe  Fe184  1  0.424813  0.895743  0.521483  1
  Fe  Fe185  1  0.582103  0.211177  0.547147  1
  Fe  Fe186  1  0.739352  0.526574  0.572641  1
  Fe  Fe187  1  0.160872  0.869029  0.559974  1
  Fe  Fe188  1  0.846278  0.238114  0.508668  1
  Fe  Fe189  1  0.003478  0.553357  0.534249  1
  Fe  Fe190  1  0.556849  0.659120  0.502231  1
  Fe  Fe191  1  0.714127  0.974510  0.527805  1
  Fe  Fe192  1  0.871560  0.290249  0.553617  1
  Fe  Fe193  1  0.582103  0.711177  0.547147  1
  Fe  Fe194  1  0.739352  0.026574  0.572641  1
  Fe  Fe195  1  0.424813  0.395743  0.521483  1
  Fe  Fe196  1  0.846278  0.738114  0.508668  1
  Fe  Fe197  1  0.003478  0.053357  0.534249  1
  Fe  Fe198  1  0.160872  0.369029  0.559974  1
  Fe  Fe199  1  0.056849  0.659120  0.502231  1
  Fe  Fe200  1  0.214127  0.974510  0.527805  1
  Fe  Fe201  1  0.371560  0.290249  0.553617  1
  Fe  Fe202  1  0.082103  0.711177  0.547147  1
  Fe  Fe203  1  0.239352  0.026574  0.572641  1
  Fe  Fe204  1  0.924813  0.395743  0.521483  1
  Fe  Fe205  1  0.346278  0.738114  0.508668  1
  Fe  Fe206  1  0.503478  0.053357  0.534249  1
  Fe  Fe207  1  0.660872  0.369029  0.559974  1
  Fe  Fe208  1  0.371560  0.790249  0.553617  1
  Fe  Fe209  1  0.056849  0.159120  0.502231  1
  Fe  Fe210  1  0.214127  0.474510  0.527805  1
  Fe  Fe211  1  0.924813  0.895743  0.521483  1
  Fe  Fe212  1  0.082103  0.211177  0.547147  1
  Fe  Fe213  1  0.239352  0.526574  0.572641  1
  Fe  Fe214  1  0.660872  0.869029  0.559974  1
  Fe  Fe215  1  0.346278  0.238114  0.508668  1
  Fe  Fe216  1  0.503478  0.553357  0.534249  1
  Fe  Fe217  1  0.343559  0.736734  0.630043  1
  Fe  Fe218  1  0.028629  0.105278  0.579197  1
  Fe  Fe219  1  0.186230  0.421200  0.604840  1
  Fe  Fe220  1  0.897034  0.842718  0.598627  1
  Fe  Fe221  1  0.053917  0.157282  0.624111  1
  Fe  Fe222  1  0.211072  0.472763  0.649666  1
  Fe  Fe223  1  0.632749  0.815390  0.636957  1
  Fe  Fe224  1  0.318069  0.184288  0.585445  1
  Fe  Fe225  1  0.475468  0.499806  0.611489  1
  Fe  Fe226  1  0.028629  0.605278  0.579197  1
  Fe  Fe227  1  0.186230  0.921200  0.604840  1
  Fe  Fe228  1  0.343559  0.236734  0.630043  1
  Fe  Fe229  1  0.053917  0.657282  0.624111  1
  Fe  Fe230  1  0.211072  0.972763  0.649666  1
  Fe  Fe231  1  0.897034  0.342718  0.598627  1
  Fe  Fe232  1  0.318069  0.684288  0.585445  1
  Fe  Fe233  1  0.475468  0.999806  0.611489  1
  Fe  Fe234  1  0.632749  0.315390  0.636957  1
  Fe  Fe235  1  0.528629  0.605278  0.579197  1
  Fe  Fe236  1  0.686230  0.921200  0.604840  1
  Fe  Fe237  1  0.843559  0.236734  0.630043  1
  Fe  Fe238  1  0.553917  0.657282  0.624111  1
  Fe  Fe239  1  0.711072  0.972763  0.649666  1
  Fe  Fe240  1  0.397034  0.342718  0.598627  1
  Fe  Fe241  1  0.818069  0.684288  0.585445  1
  Fe  Fe242  1  0.975468  0.999806  0.611489  1
  Fe  Fe243  1  0.132749  0.315390  0.636957  1
  Fe  Fe244  1  0.843559  0.736734  0.630043  1
  Fe  Fe245  1  0.528629  0.105278  0.579197  1
  Fe  Fe246  1  0.686230  0.421200  0.604840  1
  Fe  Fe247  1  0.397034  0.842718  0.598627  1
  Fe  Fe248  1  0.553917  0.157282  0.624111  1
  Fe  Fe249  1  0.711072  0.472763  0.649666  1
  Fe  Fe250  1  0.132749  0.815390  0.636957  1
  Fe  Fe251  1  0.818069  0.184288  0.585445  1
  Fe  Fe252  1  0.975468  0.499806  0.611489  1
  Fe  Fe253  1  0.815351  0.682580  0.706434  1
  Fe  Fe254  1  0.500615  0.052067  0.656711  1
  Fe  Fe255  1  0.657354  0.366166  0.681875  1
  Fe  Fe256  1  0.368310  0.788036  0.674713  1
  Fe  Fe257  1  0.526049  0.103763  0.702607  1
  Fe  Fe258  1  0.683783  0.420950  0.725821  1
  Fe  Fe259  1  0.103233  0.758641  0.714614  1
  Fe  Fe260  1  0.790435  0.131799  0.661746  1
  Fe  Fe261  1  0.947770  0.446921  0.689523  1
  Fe  Fe262  1  0.500615  0.552067  0.656711  1
  Fe  Fe263  1  0.657354  0.866166  0.681875  1
  Fe  Fe264  1  0.815351  0.182580  0.706434  1
  Fe  Fe265  1  0.526049  0.603763  0.702607  1
  Fe  Fe266  1  0.683783  0.920950  0.725821  1
  Fe  Fe267  1  0.368310  0.288036  0.674713  1
  Fe  Fe268  1  0.790435  0.631799  0.661746  1
  Fe  Fe269  1  0.947770  0.946921  0.689523  1
  Fe  Fe270  1  0.103233  0.258641  0.714614  1
  Fe  Fe271  1  0.000615  0.552067  0.656711  1
  Fe  Fe272  1  0.157354  0.866166  0.681875  1
  Fe  Fe273  1  0.315351  0.182580  0.706434  1
  Fe  Fe274  1  0.026049  0.603763  0.702607  1
  Fe  Fe275  1  0.183783  0.920950  0.725821  1
  Fe  Fe276  1  0.868310  0.288036  0.674713  1
  Fe  Fe277  1  0.290435  0.631799  0.661746  1
  Fe  Fe278  1  0.447770  0.946921  0.689523  1
  Fe  Fe279  1  0.603233  0.258641  0.714614  1
  Fe  Fe280  1  0.315351  0.682580  0.706434  1
  Fe  Fe281  1  0.000615  0.052067  0.656711  1
  Fe  Fe282  1  0.157354  0.366166  0.681875  1
  Fe  Fe283  1  0.868310  0.788036  0.674713  1
  Fe  Fe284  1  0.026049  0.103763  0.702607  1
  Fe  Fe285  1  0.183783  0.420950  0.725821  1
  Fe  Fe286  1  0.603233  0.758641  0.714614  1
  Fe  Fe287  1  0.290435  0.131799  0.661746  1
  Fe  Fe288  1  0.447770  0.446921  0.689523  1
