# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09557648
_cell_length_b   13.18123378
_cell_length_c   49.57724520
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.26814235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al99 Fe99'
_cell_volume   5902.88232265
_cell_formula_units_Z   99
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  0.023870  0.867045  0.267070  1
  Al  Al2  1  0.357203  0.533712  0.267070  1
  Al  Al3  1  0.270212  0.739983  0.272877  1
  Al  Al4  1  0.690537  0.200378  0.267070  1
  Al  Al5  1  0.603546  0.406650  0.272877  1
  Al  Al6  1  0.532936  0.803222  0.285847  1
  Al  Al7  1  0.936879  1.073316  0.272877  1
  Al  Al8  1  0.866270  0.469889  0.285847  1
  Al  Al9  1  0.199603  0.136555  0.285847  1
  Al  Al10  1  0.815062  0.783932  0.298430  1
  Al  Al11  1  0.148395  0.450599  0.298430  1
  Al  Al12  1  0.086467  0.777740  0.314501  1
  Al  Al13  1  0.481728  0.117266  0.298430  1
  Al  Al14  1  0.419800  0.444406  0.314501  1
  Al  Al15  1  0.357397  0.772471  0.325584  1
  Al  Al16  1  0.753133  0.111073  0.314501  1
  Al  Al17  1  0.690730  0.439138  0.325584  1
  Al  Al18  1  0.024063  0.105804  0.325584  1
  Al  Al19  1  0.626006  0.759341  0.337898  1
  Al  Al20  1  0.959339  0.426008  0.337898  1
  Al  Al21  1  0.896674  0.755999  0.351723  1
  Al  Al22  1  0.292673  1.092674  0.337898  1
  Al  Al23  1  0.230007  0.422665  0.351723  1
  Al  Al24  1  0.174046  0.741872  0.364910  1
  Al  Al25  1  0.563340  1.089332  0.351723  1
  Al  Al26  1  0.507380  0.408539  0.364910  1
  Al  Al27  1  0.840713  1.075206  0.364910  1
  Al  Al28  1  0.444576  0.737044  0.378063  1
  Al  Al29  1  0.777909  0.403711  0.378063  1
  Al  Al30  1  0.714858  0.728523  0.390527  1
  Al  Al31  1  0.111243  1.070377  0.378063  1
  Al  Al32  1  0.048191  0.395190  0.390527  1
  Al  Al33  1  0.987169  0.720055  0.403599  1
  Al  Al34  1  0.381525  1.061856  0.390527  1
  Al  Al35  1  0.320502  0.386722  0.403599  1
  Al  Al36  1  0.653836  1.053389  0.403599  1
  Al  Al37  1  0.259678  0.713052  0.417302  1
  Al  Al38  1  0.593012  0.379719  0.417302  1
  Al  Al39  1  0.531465  0.701243  0.430065  1
  Al  Al40  1  0.926345  1.046386  0.417302  1
  Al  Al41  1  0.864798  0.367910  0.430065  1
  Al  Al42  1  0.801269  0.696262  0.442432  1
  Al  Al43  1  0.198132  1.034576  0.430065  1
  Al  Al44  1  0.134603  0.362929  0.442432  1
  Al  Al45  1  0.467936  1.029595  0.442432  1
  Al  Al46  1  0.071965  0.683814  0.455358  1
  Al  Al47  1  0.405298  0.350481  0.455358  1
  Al  Al48  1  0.343204  0.684827  0.469795  1
  Al  Al49  1  0.738632  1.017148  0.455358  1
  Al  Al50  1  0.676537  0.351494  0.469795  1
  Al  Al51  1  0.503074  0.810437  0.507899  1
  Al  Al52  1  1.009870  1.018160  0.469795  1
  Al  Al53  1  0.836408  0.477104  0.507899  1
  Al  Al54  1  0.169741  0.143770  0.507899  1
  Al  Al55  1  0.782088  0.802077  0.521566  1
  Al  Al56  1  0.115422  0.468743  0.521566  1
  Al  Al57  1  0.054456  0.790036  0.534889  1
  Al  Al58  1  0.448755  0.135410  0.521566  1
  Al  Al59  1  0.387789  0.456702  0.534889  1
  Al  Al60  1  0.323319  0.782013  0.547028  1
  Al  Al61  1  0.721123  0.123369  0.534889  1
  Al  Al62  1  0.656653  0.448680  0.547028  1
  Al  Al63  1  0.989986  0.115347  0.547028  1
  Al  Al64  1  0.593880  0.774333  0.560423  1
  Al  Al65  1  0.927214  0.440999  0.560423  1
  Al  Al66  1  0.867205  0.766062  0.573479  1
  Al  Al67  1  0.260547  0.107666  0.560423  1
  Al  Al68  1  0.200538  0.432729  0.573479  1
  Al  Al69  1  0.140193  0.757680  0.587084  1
  Al  Al70  1  0.533871  0.099395  0.573479  1
  Al  Al71  1  0.473526  0.424346  0.587084  1
  Al  Al72  1  0.806859  1.091013  0.587084  1
  Al  Al73  1  0.409889  0.749062  0.600470  1
  Al  Al74  1  0.743223  0.415729  0.600470  1
  Al  Al75  1  0.684261  0.738902  0.611959  1
  Al  Al76  1  0.076556  1.082396  0.600470  1
  Al  Al77  1  0.017595  0.405569  0.611959  1
  Al  Al78  1  0.957301  0.732839  0.625942  1
  Al  Al79  1  0.350928  1.072236  0.611959  1
  Al  Al80  1  0.290634  0.399505  0.625942  1
  Al  Al81  1  0.623967  1.066172  0.625942  1
  Al  Al82  1  0.221869  0.726083  0.641632  1
  Al  Al83  1  0.555202  0.392750  0.641632  1
  Al  Al84  1  0.509951  0.723497  0.651752  1
  Al  Al85  1  0.888535  1.059417  0.641632  1
  Al  Al86  1  0.843284  0.390164  0.651752  1
  Al  Al87  1  0.798845  0.705973  0.667153  1
  Al  Al88  1  0.176618  1.056830  0.651752  1
  Al  Al89  1  0.132179  0.372640  0.667153  1
  Al  Al90  1  0.465512  1.039307  0.667153  1
  Al  Al91  1  0.128390  0.579223  0.682286  1
  Al  Al92  1  0.461723  0.245890  0.682286  1
  Al  Al93  1  0.355645  0.675061  0.691398  1
  Al  Al94  1  0.795057  0.912556  0.682286  1
  Al  Al95  1  0.688978  0.341727  0.691398  1
  Al  Al96  1  0.402983  0.450986  0.688365  1
  Al  Al97  1  0.022311  1.008394  0.691398  1
  Al  Al98  1  0.736316  0.117653  0.688365  1
  Al  Al99  1  0.069649  0.784319  0.688365  1
  Fe  Fe100  1  0.018547  0.632017  0.286214  1
  Fe  Fe101  1  0.351880  0.298684  0.286214  1
  Fe  Fe102  1  0.262422  0.613444  0.308930  1
  Fe  Fe103  1  0.685213  0.965351  0.286214  1
  Fe  Fe104  1  0.595755  0.280111  0.308930  1
  Fe  Fe105  1  0.538255  0.612245  0.307459  1
  Fe  Fe106  1  0.929089  0.946778  0.308930  1
  Fe  Fe107  1  0.871588  0.278912  0.307459  1
  Fe  Fe108  1  0.204921  0.945578  0.307459  1
  Fe  Fe109  1  0.814948  0.606445  0.323258  1
  Fe  Fe110  1  0.148282  0.273111  0.323258  1
  Fe  Fe111  1  0.074546  0.594051  0.338927  1
  Fe  Fe112  1  0.481615  0.939778  0.323258  1
  Fe  Fe113  1  0.407880  0.260717  0.338927  1
  Fe  Fe114  1  0.366934  0.586086  0.352133  1
  Fe  Fe115  1  0.741213  0.927384  0.338927  1
  Fe  Fe116  1  0.700267  0.252753  0.352133  1
  Fe  Fe117  1  0.033600  0.919419  0.352133  1
  Fe  Fe118  1  0.634141  0.580191  0.361252  1
  Fe  Fe119  1  0.967474  0.246857  0.361252  1
  Fe  Fe120  1  0.900689  0.571427  0.375246  1
  Fe  Fe121  1  0.300808  0.913524  0.361252  1
  Fe  Fe122  1  0.234022  0.238093  0.375246  1
  Fe  Fe123  1  0.174898  0.563767  0.388377  1
  Fe  Fe124  1  0.567356  0.904760  0.375246  1
  Fe  Fe125  1  0.508231  0.230433  0.388377  1
  Fe  Fe126  1  0.841565  0.897100  0.388377  1
  Fe  Fe127  1  0.446892  0.554774  0.400789  1
  Fe  Fe128  1  0.780225  0.221441  0.400789  1
  Fe  Fe129  1  0.715230  0.548330  0.412315  1
  Fe  Fe130  1  0.113559  0.888108  0.400789  1
  Fe  Fe131  1  0.048563  0.214997  0.412315  1
  Fe  Fe132  1  0.985558  0.538820  0.425074  1
  Fe  Fe133  1  0.381896  0.881664  0.412315  1
  Fe  Fe134  1  0.318892  0.205487  0.425074  1
  Fe  Fe135  1  0.652225  0.872154  0.425074  1
  Fe  Fe136  1  0.255776  0.532085  0.438056  1
  Fe  Fe137  1  0.589109  0.198751  0.438056  1
  Fe  Fe138  1  0.518065  0.522991  0.451803  1
  Fe  Fe139  1  0.922443  0.865418  0.438056  1
  Fe  Fe140  1  0.851398  0.189658  0.451803  1
  Fe  Fe141  1  0.786135  0.517081  0.460001  1
  Fe  Fe142  1  0.184732  0.856324  0.451803  1
  Fe  Fe143  1  0.119468  0.183748  0.460001  1
  Fe  Fe144  1  0.452802  0.850414  0.460001  1
  Fe  Fe145  1  0.049515  0.505015  0.473820  1
  Fe  Fe146  1  0.382849  0.171682  0.473820  1
  Fe  Fe147  1  0.320328  0.497477  0.486513  1
  Fe  Fe148  1  0.716182  0.838349  0.473820  1
  Fe  Fe149  1  0.653661  0.164144  0.486513  1
  Fe  Fe150  1  0.617286  0.664054  0.479339  1
  Fe  Fe151  1  0.986995  0.830811  0.486513  1
  Fe  Fe152  1  0.950619  0.330721  0.479339  1
  Fe  Fe153  1  0.283953  0.997387  0.479339  1
  Fe  Fe154  1  0.882241  0.656986  0.491308  1
  Fe  Fe155  1  0.215575  0.323653  0.491308  1
  Fe  Fe156  1  0.149155  0.648553  0.504059  1
  Fe  Fe157  1  0.548908  0.990319  0.491308  1
  Fe  Fe158  1  0.482489  0.315220  0.504059  1
  Fe  Fe159  1  0.417982  0.631412  0.516642  1
  Fe  Fe160  1  0.815822  0.981887  0.504059  1
  Fe  Fe161  1  0.751316  0.298078  0.516642  1
  Fe  Fe162  1  0.084649  0.964745  0.516642  1
  Fe  Fe163  1  0.675357  0.631886  0.527911  1
  Fe  Fe164  1  1.008690  0.298552  0.527911  1
  Fe  Fe165  1  0.937459  0.621258  0.539530  1
  Fe  Fe166  1  0.342023  0.965219  0.527911  1
  Fe  Fe167  1  0.270792  0.287924  0.539530  1
  Fe  Fe168  1  0.204932  0.612791  0.552394  1
  Fe  Fe169  1  0.604125  0.954591  0.539530  1
  Fe  Fe170  1  0.538265  0.279457  0.552394  1
  Fe  Fe171  1  0.871599  0.946124  0.552394  1
  Fe  Fe172  1  0.474265  0.604927  0.565270  1
  Fe  Fe173  1  0.807599  0.271594  0.565270  1
  Fe  Fe174  1  0.742359  0.595520  0.577045  1
  Fe  Fe175  1  0.140932  0.938261  0.565270  1
  Fe  Fe176  1  0.075692  0.262187  0.577045  1
  Fe  Fe177  1  0.010794  0.589802  0.588561  1
  Fe  Fe178  1  0.409025  0.928853  0.577045  1
  Fe  Fe179  1  0.344128  0.256469  0.588561  1
  Fe  Fe180  1  0.677461  0.923135  0.588561  1
  Fe  Fe181  1  0.286650  0.582479  0.601234  1
  Fe  Fe182  1  0.619983  0.249145  0.601234  1
  Fe  Fe183  1  0.560038  0.572676  0.615304  1
  Fe  Fe184  1  0.953316  0.915812  0.601234  1
  Fe  Fe185  1  0.893372  0.239342  0.615304  1
  Fe  Fe186  1  0.826453  0.566843  0.628273  1
  Fe  Fe187  1  0.226705  0.906009  0.615304  1
  Fe  Fe188  1  0.159786  0.233510  0.628273  1
  Fe  Fe189  1  0.493119  0.900177  0.628273  1
  Fe  Fe190  1  0.099780  0.554794  0.635044  1
  Fe  Fe191  1  0.433114  0.221461  0.635044  1
  Fe  Fe192  1  0.368862  0.559228  0.649021  1
  Fe  Fe193  1  0.766447  0.888127  0.635044  1
  Fe  Fe194  1  0.702195  0.225894  0.649021  1
  Fe  Fe195  1  0.633492  0.542730  0.667215  1
  Fe  Fe196  1  0.035529  0.892561  0.649021  1
  Fe  Fe197  1  0.966825  0.209396  0.667215  1
  Fe  Fe198  1  0.300159  0.876063  0.667215  1
