# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61689631
_cell_length_b   70.75788564
_cell_length_c   47.93467282
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.26395953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti192 Al384'
_cell_volume   19036.2717826
_cell_formula_units_Z   192
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
  Ti  Ti1  1  0.635952  0.273318  0.309052  1
  Ti  Ti2  1  0.290260  0.608448  0.271223  1
  Ti  Ti3  1  0.468859  0.941137  0.290554  1
  Ti  Ti4  1  0.359532  0.191622  0.276074  1
  Ti  Ti5  1  0.507209  0.523875  0.294511  1
  Ti  Ti6  1  0.684147  0.856566  0.313853  1
  Ti  Ti7  1  0.612295  0.217847  0.305797  1
  Ti  Ti8  1  0.279586  0.551666  0.268091  1
  Ti  Ti9  1  0.458570  0.884301  0.287286  1
  Ti  Ti10  1  0.889453  0.301053  0.282487  1
  Ti  Ti11  1  0.063865  0.634701  0.300903  1
  Ti  Ti12  1  0.243510  0.967490  0.320168  1
  Ti  Ti13  1  0.058228  0.106911  0.299351  1
  Ti  Ti14  1  0.212535  0.439668  0.318638  1
  Ti  Ti15  1  0.878894  0.774878  0.280881  1
  Ti  Ti16  1  0.785270  0.025507  0.267126  1
  Ti  Ti17  1  0.937245  0.358007  0.285823  1
  Ti  Ti18  1  0.095734  0.690174  0.304121  1
  Ti  Ti19  1  0.035066  0.051468  0.296299  1
  Ti  Ti20  1  0.189880  0.384197  0.315566  1
  Ti  Ti21  1  0.869924  0.717909  0.277553  1
  Ti  Ti22  1  0.311712  0.134635  0.272767  1
  Ti  Ti23  1  0.468721  0.467535  0.291822  1
  Ti  Ti24  1  0.652325  0.801101  0.310603  1
  Ti  Ti25  1  0.136627  0.271849  0.367955  1
  Ti  Ti26  1  0.798928  0.606287  0.328444  1
  Ti  Ti27  1  0.976217  0.939048  0.347724  1
  Ti  Ti28  1  0.848584  0.189378  0.333208  1
  Ti  Ti29  1  0.003853  0.522080  0.352945  1
  Ti  Ti30  1  0.181770  0.855102  0.372762  1
  Ti  Ti31  1  0.110040  0.216144  0.364686  1
  Ti  Ti32  1  0.771134  0.550610  0.325127  1
  Ti  Ti33  1  0.948154  0.883449  0.344539  1
  Ti  Ti34  1  0.398865  0.300219  0.339716  1
  Ti  Ti35  1  0.564775  0.633020  0.359807  1
  Ti  Ti36  1  0.740354  0.965830  0.379134  1
  Ti  Ti37  1  0.558691  0.105480  0.358273  1
  Ti  Ti38  1  0.714931  0.438167  0.377721  1
  Ti  Ti39  1  0.387553  0.772634  0.338018  1
  Ti  Ti40  1  0.272716  0.022699  0.323131  1
  Ti  Ti41  1  0.426404  0.355761  0.342982  1
  Ti  Ti42  1  0.593745  0.688710  0.363025  1
  Ti  Ti43  1  0.532686  0.049676  0.354962  1
  Ti  Ti44  1  0.688143  0.382545  0.374453  1
  Ti  Ti45  1  0.359751  0.717081  0.334772  1
  Ti  Ti46  1  0.820987  0.133831  0.329977  1
  Ti  Ti47  1  0.975401  0.466400  0.349472  1
  Ti  Ti48  1  0.152773  0.799401  0.369493  1
  Ti  Ti49  1  0.635708  0.270229  0.426930  1
  Ti  Ti50  1  0.299723  0.604550  0.387883  1
  Ti  Ti51  1  0.474996  0.937383  0.407291  1
  Ti  Ti52  1  0.346659  0.187714  0.392775  1
  Ti  Ti53  1  0.505605  0.520527  0.412122  1
  Ti  Ti54  1  0.680874  0.853494  0.431734  1
  Ti  Ti55  1  0.609334  0.214590  0.423668  1
  Ti  Ti56  1  0.270086  0.549030  0.384556  1
  Ti  Ti57  1  0.445886  0.881953  0.404078  1
  Ti  Ti58  1  0.899184  0.298684  0.399286  1
  Ti  Ti59  1  0.064072  0.631440  0.418755  1
  Ti  Ti60  1  0.238184  0.964178  0.438331  1
  Ti  Ti61  1  0.057218  0.103823  0.417181  1
  Ti  Ti62  1  0.214865  0.436626  0.436710  1
  Ti  Ti63  1  0.887677  0.770967  0.397579  1
  Ti  Ti64  1  0.767544  0.021301  0.383098  1
  Ti  Ti65  1  0.924923  0.354109  0.402538  1
  Ti  Ti66  1  0.093189  0.687097  0.422004  1
  Ti  Ti67  1  0.030485  0.048175  0.413916  1
  Ti  Ti68  1  0.188061  0.380990  0.433466  1
  Ti  Ti69  1  0.858051  0.715548  0.394340  1
  Ti  Ti70  1  0.321063  0.132302  0.389551  1
  Ti  Ti71  1  0.478175  0.465011  0.409033  1
  Ti  Ti72  1  0.651784  0.797847  0.428471  1
  Ti  Ti73  1  0.134939  0.268605  0.485840  1
  Ti  Ti74  1  0.798977  0.603041  0.446579  1
  Ti  Ti75  1  0.973564  0.935881  0.466109  1
  Ti  Ti76  1  0.846206  0.186234  0.451538  1
  Ti  Ti77  1  0.005712  0.519022  0.471066  1
  Ti  Ti78  1  0.179984  0.851870  0.490641  1
  Ti  Ti79  1  0.108431  0.213041  0.482589  1
  Ti  Ti80  1  0.770552  0.547379  0.443266  1
  Ti  Ti81  1  0.945155  0.880279  0.462828  1
  Ti  Ti82  1  0.398018  0.297006  0.458024  1
  Ti  Ti83  1  0.563414  0.629882  0.477640  1
  Ti  Ti84  1  0.737088  0.962690  0.497228  1
  Ti  Ti85  1  0.556083  0.102204  0.476099  1
  Ti  Ti86  1  0.714443  0.435048  0.495650  1
  Ti  Ti87  1  0.386511  0.769489  0.456338  1
  Ti  Ti88  1  0.266158  0.019791  0.441580  1
  Ti  Ti89  1  0.424809  0.352638  0.461295  1
  Ti  Ti90  1  0.592361  0.685468  0.480903  1
  Ti  Ti91  1  0.529116  0.046632  0.472804  1
  Ti  Ti92  1  0.687460  0.379473  0.492376  1
  Ti  Ti93  1  0.357660  0.713867  0.453086  1
  Ti  Ti94  1  0.819412  0.130605  0.448276  1
  Ti  Ti95  1  0.977841  0.463443  0.467802  1
  Ti  Ti96  1  0.151065  0.796300  0.487385  1
  Ti  Ti97  1  0.634223  0.267044  0.544858  1
  Ti  Ti98  1  0.298420  0.601437  0.505567  1
  Ti  Ti99  1  0.472911  0.934279  0.525140  1
  Ti  Ti100  1  0.345197  0.184611  0.510550  1
  Ti  Ti101  1  0.504826  0.517468  0.530133  1
  Ti  Ti102  1  0.679232  0.850306  0.549660  1
  Ti  Ti103  1  0.607501  0.211422  0.541606  1
  Ti  Ti104  1  0.269874  0.545862  0.502293  1
  Ti  Ti105  1  0.444352  0.878707  0.521845  1
  Ti  Ti106  1  0.897371  0.295443  0.517033  1
  Ti  Ti107  1  0.062649  0.628272  0.536640  1
  Ti  Ti108  1  0.236834  0.961120  0.556356  1
  Ti  Ti109  1  0.055306  0.100632  0.535115  1
  Ti  Ti110  1  0.213594  0.433532  0.554677  1
  Ti  Ti111  1  0.885820  0.767870  0.515354  1
  Ti  Ti112  1  0.764831  0.018221  0.500707  1
  Ti  Ti113  1  0.923961  0.351029  0.520295  1
  Ti  Ti114  1  0.091443  0.683905  0.539912  1
  Ti  Ti115  1  0.028160  0.045030  0.531835  1
  Ti  Ti116  1  0.186407  0.377869  0.551364  1
  Ti  Ti117  1  0.856813  0.712306  0.512103  1
  Ti  Ti118  1  0.318594  0.129041  0.507295  1
  Ti  Ti119  1  0.477164  0.461889  0.526869  1
  Ti  Ti120  1  0.650446  0.794677  0.546397  1
  Ti  Ti121  1  0.132931  0.265362  0.603603  1
  Ti  Ti122  1  0.797496  0.599920  0.564477  1
  Ti  Ti123  1  0.972724  0.932736  0.584027  1
  Ti  Ti124  1  0.844365  0.183064  0.569465  1
  Ti  Ti125  1  0.003579  0.515900  0.588902  1
  Ti  Ti126  1  0.179181  0.848609  0.608385  1
  Ti  Ti127  1  0.107187  0.209944  0.600365  1
  Ti  Ti128  1  0.768710  0.544284  0.561233  1
  Ti  Ti129  1  0.943862  0.877087  0.580763  1
  Ti  Ti130  1  0.396567  0.293814  0.575932  1
  Ti  Ti131  1  0.561288  0.626802  0.595398  1
  Ti  Ti132  1  0.736694  0.959610  0.614837  1
  Ti  Ti133  1  0.554359  0.098958  0.593866  1
  Ti  Ti134  1  0.711466  0.431880  0.613387  1
  Ti  Ti135  1  0.385171  0.766321  0.574275  1
  Ti  Ti136  1  0.264427  0.016733  0.559605  1
  Ti  Ti137  1  0.423054  0.349471  0.579181  1
  Ti  Ti138  1  0.590930  0.682227  0.598650  1
  Ti  Ti139  1  0.528081  0.043528  0.590653  1
  Ti  Ti140  1  0.685636  0.376361  0.610060  1
  Ti  Ti141  1  0.355957  0.710682  0.571014  1
  Ti  Ti142  1  0.817858  0.127417  0.566202  1
  Ti  Ti143  1  0.975540  0.460384  0.585813  1
  Ti  Ti144  1  0.149418  0.793197  0.605160  1
  Ti  Ti145  1  0.633098  0.263830  0.663171  1
  Ti  Ti146  1  0.296022  0.598366  0.623491  1
  Ti  Ti147  1  0.473416  0.931235  0.642982  1
  Ti  Ti148  1  0.343804  0.181510  0.628442  1
  Ti  Ti149  1  0.499402  0.514511  0.648462  1
  Ti  Ti150  1  0.677572  0.847080  0.667959  1
  Ti  Ti151  1  0.605399  0.208277  0.659925  1
  Ti  Ti152  1  0.267223  0.542744  0.620222  1
  Ti  Ti153  1  0.443668  0.875431  0.639671  1
  Ti  Ti154  1  0.895506  0.292201  0.634910  1
  Ti  Ti155  1  0.061119  0.625150  0.654954  1
  Ti  Ti156  1  0.240442  0.958213  0.674806  1
  Ti  Ti157  1  0.055123  0.097461  0.653404  1
  Ti  Ti158  1  0.210919  0.430300  0.672816  1
  Ti  Ti159  1  0.884325  0.764766  0.633257  1
  Ti  Ti160  1  0.764935  0.015081  0.618801  1
  Ti  Ti161  1  0.922176  0.347891  0.638128  1
  Ti  Ti162  1  0.089073  0.680691  0.658220  1
  Ti  Ti163  1  0.027630  0.041863  0.650220  1
  Ti  Ti164  1  0.183100  0.374624  0.669499  1
  Ti  Ti165  1  0.855254  0.709062  0.629989  1
  Ti  Ti166  1  0.317140  0.125809  0.625173  1
  Ti  Ti167  1  0.472216  0.458830  0.644991  1
  Ti  Ti168  1  0.649681  0.791533  0.664728  1
  Ti  Ti169  1  0.142460  0.263003  0.720391  1
  Ti  Ti170  1  0.796110  0.596713  0.682377  1
  Ti  Ti171  1  0.973992  0.929443  0.701643  1
  Ti  Ti172  1  0.841662  0.179810  0.687333  1
  Ti  Ti173  1  0.991560  0.513374  0.706115  1
  Ti  Ti174  1  0.167509  0.846275  0.725169  1
  Ti  Ti175  1  0.094489  0.206032  0.717062  1
  Ti  Ti176  1  0.763312  0.541242  0.679304  1
  Ti  Ti177  1  0.941769  0.874000  0.698592  1
  Ti  Ti178  1  0.396030  0.290738  0.693815  1
  Ti  Ti179  1  0.569705  0.622905  0.712112  1
  Ti  Ti180  1  0.750160  0.955405  0.730810  1
  Ti  Ti181  1  0.564705  0.096611  0.710658  1
  Ti  Ti182  1  0.718311  0.429246  0.729851  1
  Ti  Ti183  1  0.384885  0.763064  0.692146  1
  Ti  Ti184  1  0.266404  0.013421  0.677768  1
  Ti  Ti185  1  0.419590  0.346210  0.697033  1
  Ti  Ti186  1  0.578844  0.679857  0.715448  1
  Ti  Ti187  1  0.518163  0.039774  0.707390  1
  Ti  Ti188  1  0.672262  0.372462  0.726720  1
  Ti  Ti189  1  0.353107  0.707592  0.688891  1
  Ti  Ti190  1  0.818050  0.124346  0.684083  1
  Ti  Ti191  1  0.973733  0.457036  0.703423  1
  Ti  Ti192  1  0.158378  0.789289  0.721861  1
  Al  Al193  1  0.857313  0.191477  0.275708  1
  Al  Al194  1  0.003925  0.523179  0.294219  1
  Al  Al195  1  0.183424  0.856088  0.314012  1
  Al  Al196  1  0.871222  0.246585  0.279858  1
  Al  Al197  1  0.033846  0.579252  0.297262  1
  Al  Al198  1  0.211497  0.911940  0.316469  1
  Al  Al199  1  0.377764  0.246069  0.279828  1
  Al  Al200  1  0.536281  0.579377  0.297262  1
  Al  Al201  1  0.714470  0.912084  0.316469  1
  Al  Al202  1  0.112000  0.218313  0.306013  1
  Al  Al203  1  0.777587  0.552093  0.267735  1
  Al  Al204  1  0.956512  0.884459  0.286954  1
  Al  Al205  1  0.136241  0.272841  0.309214  1
  Al  Al206  1  0.792301  0.608292  0.270909  1
  Al  Al207  1  0.971055  0.941036  0.290224  1
  Al  Al208  1  0.083957  0.162478  0.301880  1
  Al  Al209  1  0.243243  0.494965  0.322941  1
  Al  Al210  1  0.915080  0.829315  0.284627  1
  Al  Al211  1  0.586485  0.162317  0.301870  1
  Al  Al212  1  0.249415  0.496772  0.267067  1
  Al  Al213  1  0.422147  0.829837  0.284656  1
  Al  Al214  1  0.391678  0.301220  0.282144  1
  Al  Al215  1  0.564582  0.635169  0.301116  1
  Al  Al216  1  0.743333  0.967952  0.320365  1
  Al  Al217  1  0.283511  0.025475  0.266101  1
  Al  Al218  1  0.435041  0.357851  0.285462  1
  Al  Al219  1  0.594978  0.689696  0.304280  1
  Al  Al220  1  0.293605  0.080170  0.270194  1
  Al  Al221  1  0.448333  0.412891  0.289543  1
  Al  Al222  1  0.622693  0.745575  0.306681  1
  Al  Al223  1  0.800429  0.079619  0.270164  1
  Al  Al224  1  0.954897  0.412353  0.289501  1
  Al  Al225  1  0.125397  0.745736  0.306690  1
  Al  Al226  1  0.534532  0.052054  0.296554  1
  Al  Al227  1  0.689578  0.384678  0.315779  1
  Al  Al228  1  0.367852  0.718073  0.277206  1
  Al  Al229  1  0.558548  0.106427  0.299520  1
  Al  Al230  1  0.712883  0.439176  0.318842  1
  Al  Al231  1  0.380974  0.774733  0.280516  1
  Al  Al232  1  0.661755  0.328871  0.311643  1
  Al  Al233  1  0.326617  0.662913  0.274913  1
  Al  Al234  1  0.510347  0.995838  0.292097  1
  Al  Al235  1  0.013658  0.995901  0.292090  1
  Al  Al236  1  0.164264  0.328711  0.311633  1
  Al  Al237  1  0.833702  0.663434  0.274945  1
  Al  Al238  1  0.813930  0.134802  0.272414  1
  Al  Al239  1  0.970004  0.467781  0.291281  1
  Al  Al240  1  0.153079  0.801568  0.310818  1
  Al  Al241  1  0.348845  0.189116  0.334150  1
  Al  Al242  1  0.505104  0.522014  0.353277  1
  Al  Al243  1  0.682154  0.854987  0.372801  1
  Al  Al244  1  0.374904  0.244852  0.337353  1
  Al  Al245  1  0.535621  0.577713  0.356454  1
  Al  Al246  1  0.712046  0.910565  0.375853  1
  Al  Al247  1  0.872543  0.244701  0.337344  1
  Al  Al248  1  0.034212  0.577531  0.356457  1
  Al  Al249  1  0.210601  0.910360  0.375841  1
  Al  Al250  1  0.610570  0.216255  0.364735  1
  Al  Al251  1  0.271101  0.550797  0.326112  1
  Al  Al252  1  0.448616  0.883677  0.345485  1
  Al  Al253  1  0.636109  0.271735  0.367992  1
  Al  Al254  1  0.298487  0.606003  0.329321  1
  Al  Al255  1  0.475685  0.938746  0.348661  1
  Al  Al256  1  0.584860  0.160711  0.361303  1
  Al  Al257  1  0.740641  0.493393  0.380746  1
  Al  Al258  1  0.418837  0.827956  0.342149  1
  Al  Al259  1  0.083797  0.160908  0.361314  1
  Al  Al260  1  0.741834  0.495000  0.321308  1
  Al  Al261  1  0.916643  0.828106  0.342159  1
  Al  Al262  1  0.898580  0.300433  0.340680  1
  Al  Al263  1  0.064438  0.633137  0.359860  1
  Al  Al264  1  0.240033  0.965947  0.379215  1
  Al  Al265  1  0.772567  0.022548  0.324625  1
  Al  Al266  1  0.926624  0.355491  0.343919  1
  Al  Al267  1  0.094172  0.688596  0.363060  1
  Al  Al268  1  0.797412  0.078472  0.327756  1
  Al  Al269  1  0.952644  0.411224  0.347055  1
  Al  Al270  1  0.123899  0.744158  0.366116  1
  Al  Al271  1  0.294852  0.078336  0.327757  1
  Al  Al272  1  0.450084  0.411082  0.347055  1
  Al  Al273  1  0.622619  0.743961  0.366105  1
  Al  Al274  1  0.033665  0.049691  0.354991  1
  Al  Al275  1  0.188676  0.382649  0.374510  1
  Al  Al276  1  0.860237  0.717294  0.335740  1
  Al  Al277  1  0.058130  0.105358  0.358281  1
  Al  Al278  1  0.214503  0.438061  0.377720  1
  Al  Al279  1  0.887041  0.772370  0.338959  1
  Al  Al280  1  0.162880  0.327095  0.371065  1
  Al  Al281  1  0.830635  0.661562  0.332430  1
  Al  Al282  1  0.006629  0.994332  0.351536  1
  Al  Al283  1  0.505626  0.994519  0.351539  1
  Al  Al284  1  0.661800  0.327293  0.371078  1
  Al  Al285  1  0.328433  0.661712  0.332437  1
  Al  Al286  1  0.320708  0.134045  0.330949  1
  Al  Al287  1  0.475908  0.466629  0.350305  1
  Al  Al288  1  0.652347  0.799513  0.369540  1
  Al  Al289  1  0.846500  0.187571  0.392453  1
  Al  Al290  1  0.005399  0.520350  0.412015  1
  Al  Al291  1  0.180828  0.853284  0.431685  1
  Al  Al292  1  0.873031  0.243312  0.395860  1
  Al  Al293  1  0.034443  0.576110  0.415536  1
  Al  Al294  1  0.209461  0.908994  0.435043  1
  Al  Al295  1  0.372825  0.243091  0.395847  1
  Al  Al296  1  0.535285  0.575883  0.415512  1
  Al  Al297  1  0.710358  0.908769  0.435029  1
  Al  Al298  1  0.109491  0.214809  0.423644  1
  Al  Al299  1  0.770249  0.549160  0.384250  1
  Al  Al300  1  0.945863  0.882104  0.403785  1
  Al  Al301  1  0.135559  0.270013  0.426881  1
  Al  Al302  1  0.799727  0.604415  0.387577  1
  Al  Al303  1  0.974967  0.937241  0.406970  1
  Al  Al304  1  0.082780  0.159105  0.420505  1
  Al  Al305  1  0.241664  0.491906  0.440006  1
  Al  Al306  1  0.916790  0.826350  0.400656  1
  Al  Al307  1  0.583902  0.159332  0.420517  1
  Al  Al308  1  0.239868  0.493596  0.381050  1
  Al  Al309  1  0.416800  0.826569  0.400670  1
  Al  Al310  1  0.399352  0.298843  0.398978  1
  Al  Al311  1  0.564120  0.631651  0.418733  1
  Al  Al312  1  0.738337  0.964435  0.438231  1
  Al  Al313  1  0.267454  0.021150  0.382552  1
  Al  Al314  1  0.424771  0.353966  0.402218  1
  Al  Al315  1  0.593144  0.686878  0.421947  1
  Al  Al316  1  0.294863  0.076884  0.386110  1
  Al  Al317  1  0.451555  0.409689  0.405657  1
  Al  Al318  1  0.622025  0.742581  0.425311  1
  Al  Al319  1  0.794717  0.076673  0.386088  1
  Al  Al320  1  0.951484  0.409470  0.405638  1
  Al  Al321  1  0.122925  0.742356  0.425298  1
  Al  Al322  1  0.530540  0.048411  0.413897  1
  Al  Al323  1  0.688204  0.381214  0.433427  1
  Al  Al324  1  0.358025  0.715708  0.394037  1
  Al  Al325  1  0.557058  0.103606  0.417150  1
  Al  Al326  1  0.714822  0.436409  0.436690  1
  Al  Al327  1  0.387712  0.770824  0.397258  1
  Al  Al328  1  0.661172  0.325498  0.430251  1
  Al  Al329  1  0.328941  0.659960  0.390947  1
  Al  Al330  1  0.502563  0.992601  0.410504  1
  Al  Al331  1  0.003457  0.992826  0.410530  1
  Al  Al332  1  0.162291  0.325724  0.430265  1
  Al  Al333  1  0.828970  0.660179  0.390957  1
  Al  Al334  1  0.821272  0.132470  0.389248  1
  Al  Al335  1  0.978183  0.465186  0.408740  1
  Al  Al336  1  0.151829  0.798066  0.428445  1
  Al  Al337  1  0.345994  0.186007  0.451634  1
  Al  Al338  1  0.505631  0.518825  0.471123  1
  Al  Al339  1  0.679989  0.851695  0.490675  1
  Al  Al340  1  0.372279  0.241720  0.454759  1
  Al  Al341  1  0.534700  0.574529  0.474430  1
  Al  Al342  1  0.709271  0.907392  0.494010  1
  Al  Al343  1  0.871926  0.241511  0.454747  1
  Al  Al344  1  0.034203  0.574320  0.474417  1
  Al  Al345  1  0.208763  0.907183  0.493992  1
  Al  Al346  1  0.608592  0.213216  0.482643  1
  Al  Al347  1  0.270683  0.547594  0.443375  1
  Al  Al348  1  0.445179  0.880494  0.462949  1
  Al  Al349  1  0.634770  0.268429  0.485873  1
  Al  Al350  1  0.298973  0.602827  0.446685  1
  Al  Al351  1  0.473600  0.935636  0.466207  1
  Al  Al352  1  0.582497  0.157518  0.479421  1
  Al  Al353  1  0.741298  0.490351  0.498951  1
  Al  Al354  1  0.415998  0.824774  0.459547  1
  Al  Al355  1  0.082205  0.157726  0.479433  1
  Al  Al356  1  0.742205  0.492124  0.439967  1
  Al  Al357  1  0.915859  0.824983  0.459559  1
  Al  Al358  1  0.898223  0.297224  0.458148  1
  Al  Al359  1  0.063387  0.630048  0.477693  1
  Al  Al360  1  0.237150  0.962862  0.497333  1
  Al  Al361  1  0.766036  0.019581  0.441820  1
  Al  Al362  1  0.924570  0.352414  0.461396  1
  Al  Al363  1  0.092366  0.685291  0.480936  1
  Al  Al364  1  0.793439  0.075315  0.445006  1
  Al  Al365  1  0.951407  0.408140  0.464565  1
  Al  Al366  1  0.121949  0.740987  0.484237  1
  Al  Al367  1  0.293000  0.075111  0.444997  1
  Al  Al368  1  0.451008  0.407934  0.464552  1
  Al  Al369  1  0.621451  0.740779  0.484225  1
  Al  Al370  1  0.029336  0.046788  0.472854  1
  Al  Al371  1  0.187601  0.379641  0.492424  1
  Al  Al372  1  0.857649  0.714088  0.453212  1
  Al  Al373  1  0.055933  0.102028  0.476129  1
  Al  Al374  1  0.214290  0.434877  0.495681  1
  Al  Al375  1  0.886513  0.769262  0.456437  1
  Al  Al376  1  0.161172  0.323925  0.489168  1
  Al  Al377  1  0.828333  0.658369  0.449819  1
  Al  Al378  1  1.001743  0.991129  0.469465  1
  Al  Al379  1  0.501424  0.991339  0.469477  1
  Al  Al380  1  0.660896  0.324132  0.489182  1
  Al  Al381  1  0.328181  0.658577  0.449832  1
  Al  Al382  1  0.319600  0.130825  0.448405  1
  Al  Al383  1  0.477948  0.463637  0.467924  1
  Al  Al384  1  0.651058  0.796475  0.487438  1
  Al  Al385  1  0.845034  0.184436  0.510497  1
  Al  Al386  1  0.004756  0.517274  0.530011  1
  Al  Al387  1  0.179218  0.850086  0.549530  1
  Al  Al388  1  0.871129  0.240132  0.513718  1
  Al  Al389  1  0.033530  0.572977  0.533391  1
  Al  Al390  1  0.208338  0.905800  0.552947  1
  Al  Al391  1  0.371415  0.239924  0.513707  1
  Al  Al392  1  0.533715  0.572770  0.533378  1
  Al  Al393  1  0.708567  0.905595  0.552937  1
  Al  Al394  1  0.107711  0.211649  0.541507  1
  Al  Al395  1  0.769874  0.546033  0.502262  1
  Al  Al396  1  0.944361  0.878882  0.521815  1
  Al  Al397  1  0.134008  0.266822  0.544732  1
  Al  Al398  1  0.798411  0.601270  0.505519  1
  Al  Al399  1  0.972993  0.934123  0.525091  1
  Al  Al400  1  0.081328  0.155928  0.538376  1
  Al  Al401  1  0.240523  0.488787  0.557968  1
  Al  Al402  1  0.914929  0.823185  0.518503  1
  Al  Al403  1  0.581682  0.156137  0.538388  1
  Al  Al404  1  0.241405  0.490560  0.498984  1
  Al  Al405  1  0.415434  0.823393  0.518515  1
  Al  Al406  1  0.397535  0.295620  0.516999  1
  Al  Al407  1  0.562616  0.628497  0.536539  1
  Al  Al408  1  0.736906  0.961331  0.556115  1
  Al  Al409  1  0.264738  0.018049  0.500602  1
  Al  Al410  1  0.423786  0.350862  0.520241  1
  Al  Al411  1  0.591447  0.683687  0.539787  1
  Al  Al412  1  0.292040  0.073728  0.503952  1
  Al  Al413  1  0.450335  0.406590  0.523526  1
  Al  Al414  1  0.620871  0.739399  0.543196  1
  Al  Al415  1  0.792334  0.073519  0.503934  1
  Al  Al416  1  0.950618  0.406381  0.523513  1
  Al  Al417  1  0.121010  0.739191  0.543184  1
  Al  Al418  1  0.528422  0.045274  0.531738  1
  Al  Al419  1  0.686598  0.378083  0.551259  1
  Al  Al420  1  0.356802  0.712482  0.512071  1
  Al  Al421  1  0.555133  0.100417  0.534996  1
  Al  Al422  1  0.713528  0.433317  0.554569  1
  Al  Al423  1  0.385824  0.767695  0.515301  1
  Al  Al424  1  0.660052  0.322334  0.548104  1
  Al  Al425  1  0.327217  0.656779  0.508754  1
  Al  Al426  1  0.500532  0.989572  0.528458  1
  Al  Al427  1  1.001066  0.989782  0.528471  1
  Al  Al428  1  0.160418  0.322542  0.548116  1
  Al  Al429  1  0.827706  0.656986  0.508767  1
  Al  Al430  1  0.818757  0.129216  0.507260  1
  Al  Al431  1  0.977262  0.462086  0.526812  1
  Al  Al432  1  0.150444  0.794904  0.546301  1
  Al  Al433  1  0.344210  0.182845  0.569490  1
  Al  Al434  1  0.503431  0.515725  0.589194  1
  Al  Al435  1  0.679240  0.848441  0.608687  1
  Al  Al436  1  0.371024  0.238554  0.572645  1
  Al  Al437  1  0.532460  0.571440  0.592306  1
  Al  Al438  1  0.708482  0.904238  0.611855  1
  Al  Al439  1  0.869896  0.238330  0.572632  1
  Al  Al440  1  0.032310  0.571221  0.592286  1
  Al  Al441  1  0.208414  0.904027  0.611834  1
  Al  Al442  1  0.607347  0.210087  0.600686  1
  Al  Al443  1  0.268866  0.544501  0.561254  1
  Al  Al444  1  0.443902  0.877304  0.580794  1
  Al  Al445  1  0.632763  0.265203  0.603907  1
  Al  Al446  1  0.297433  0.599697  0.564517  1
  Al  Al447  1  0.472562  0.932500  0.584048  1
  Al  Al448  1  0.580682  0.154342  0.597265  1
  Al  Al449  1  0.736701  0.487314  0.616886  1
  Al  Al450  1  0.415016  0.821579  0.577419  1
  Al  Al451  1  0.080894  0.154561  0.597279  1
  Al  Al452  1  0.740205  0.489005  0.557929  1
  Al  Al453  1  0.914125  0.821806  0.577431  1
  Al  Al454  1  0.896724  0.294033  0.575987  1
  Al  Al455  1  0.061260  0.626944  0.595716  1
  Al  Al456  1  0.236737  0.959762  0.615383  1
  Al  Al457  1  0.764340  0.016476  0.559704  1
  Al  Al458  1  0.922909  0.349260  0.579202  1
  Al  Al459  1  0.090957  0.682068  0.598956  1
  Al  Al460  1  0.792041  0.072142  0.562914  1
  Al  Al461  1  0.949846  0.405028  0.582431  1
  Al  Al462  1  0.120188  0.737820  0.602097  1
  Al  Al463  1  0.290914  0.071917  0.562901  1
  Al  Al464  1  0.448772  0.404800  0.582407  1
  Al  Al465  1  0.620170  0.737599  0.602084  1
  Al  Al466  1  0.028176  0.043670  0.590974  1
  Al  Al467  1  0.185757  0.376496  0.610367  1
  Al  Al468  1  0.856006  0.710898  0.571064  1
  Al  Al469  1  0.054202  0.098807  0.594160  1
  Al  Al470  1  0.211517  0.431750  0.613694  1
  Al  Al471  1  0.885127  0.766102  0.574300  1
  Al  Al472  1  0.159237  0.320732  0.606978  1
  Al  Al473  1  0.827018  0.655187  0.567671  1
  Al  Al474  1  1.001069  0.988085  0.587406  1
  Al  Al475  1  0.500403  0.988310  0.587432  1
  Al  Al476  1  0.659430  0.320951  0.606988  1
  Al  Al477  1  0.326129  0.655413  0.567684  1
  Al  Al478  1  0.318003  0.127627  0.566250  1
  Al  Al479  1  0.475493  0.460561  0.585919  1
  Al  Al480  1  0.649384  0.793340  0.605482  1
  Al  Al481  1  0.843284  0.181399  0.628395  1
  Al  Al482  1  0.999700  0.514282  0.647631  1
  Al  Al483  1  0.177098  0.846866  0.666987  1
  Al  Al484  1  0.869114  0.236950  0.631839  1
  Al  Al485  1  0.029447  0.569828  0.650888  1
  Al  Al486  1  0.206946  0.902575  0.670187  1
  Al  Al487  1  0.370192  0.236753  0.631827  1
  Al  Al488  1  0.531853  0.569686  0.650888  1
  Al  Al489  1  0.709365  0.902439  0.670188  1
  Al  Al490  1  0.105133  0.208541  0.658986  1
  Al  Al491  1  0.766883  0.542850  0.620223  1
  Al  Al492  1  0.943211  0.875553  0.639663  1
  Al  Al493  1  0.133389  0.263617  0.662204  1
  Al  Al494  1  0.796470  0.598261  0.623433  1
  Al  Al495  1  0.974397  0.931219  0.642952  1
  Al  Al496  1  0.078987  0.152805  0.655777  1
  Al  Al497  1  0.237241  0.485911  0.676626  1
  Al  Al498  1  0.913333  0.820004  0.636622  1
  Al  Al499  1  0.581337  0.152956  0.655787  1
  Al  Al500  1  0.237683  0.487517  0.617189  1
  Al  Al501  1  0.414599  0.820200  0.636632  1
  Al  Al502  1  0.396029  0.292315  0.634875  1
  Al  Al503  1  0.561588  0.625420  0.654015  1
  Al  Al504  1  0.740431  0.958364  0.673310  1
  Al  Al505  1  0.264516  0.014965  0.618720  1
  Al  Al506  1  0.421739  0.347774  0.638075  1
  Al  Al507  1  0.588594  0.680477  0.657254  1
  Al  Al508  1  0.290688  0.070551  0.622103  1
  Al  Al509  1  0.447113  0.403379  0.641486  1
  Al  Al510  1  0.618299  0.736209  0.660600  1
  Al  Al511  1  0.791921  0.070346  0.622091  1
  Al  Al512  1  0.948337  0.403197  0.641489  1
  Al  Al513  1  0.120503  0.736059  0.660591  1
  Al  Al514  1  0.527380  0.042165  0.649284  1
  Al  Al515  1  0.682925  0.374908  0.668623  1
  Al  Al516  1  0.354831  0.709175  0.629952  1
  Al  Al517  1  0.555379  0.097234  0.652459  1
  Al  Al518  1  0.710713  0.430113  0.671831  1
  Al  Al519  1  0.384762  0.764655  0.633209  1
  Al  Al520  1  0.657165  0.319199  0.665499  1
  Al  Al521  1  0.324957  0.653618  0.626857  1
  Al  Al522  1  0.501518  0.986392  0.646396  1
  Al  Al523  1  1.002714  0.986579  0.646400  1
  Al  Al524  1  0.159524  0.319349  0.665505  1
  Al  Al525  1  0.826240  0.653816  0.626870  1
  Al  Al526  1  0.817621  0.125924  0.625134  1
  Al  Al527  1  0.973515  0.458897  0.644657  1
  Al  Al528  1  0.150186  0.791796  0.663785  1
  Al  Al529  1  0.341961  0.179343  0.687117  1
  Al  Al530  1  0.492607  0.513132  0.706652  1
  Al  Al531  1  0.669572  0.846109  0.725521  1
  Al  Al532  1  0.370112  0.235174  0.691253  1
  Al  Al533  1  0.532992  0.568560  0.708442  1
  Al  Al534  1  0.711245  0.901294  0.727780  1
  Al  Al535  1  0.867579  0.235336  0.691262  1
  Al  Al536  1  0.025873  0.568016  0.708400  1
  Al  Al537  1  0.203853  0.900738  0.727749  1
  Al  Al538  1  0.596703  0.206178  0.717427  1
  Al  Al539  1  0.264133  0.541734  0.679102  1
  Al  Al540  1  0.442561  0.874484  0.698425  1
  Al  Al541  1  0.640235  0.262838  0.720738  1
  Al  Al542  1  0.295338  0.596232  0.682166  1
  Al  Al543  1  0.472883  0.928856  0.701391  1
  Al  Al544  1  0.582760  0.151077  0.713280  1
  Al  Al545  1  0.742989  0.484141  0.730868  1
  Al  Al546  1  0.414620  0.818593  0.696066  1
  Al  Al547  1  0.076228  0.151593  0.713309  1
  Al  Al548  1  0.738681  0.485946  0.674994  1
  Al  Al549  1  0.911923  0.818433  0.696056  1
  Al  Al550  1  0.895740  0.291215  0.693654  1
  Al  Al551  1  0.067644  0.623060  0.712473  1
  Al  Al552  1  0.248419  0.955437  0.731836  1
  Al  Al553  1  0.765789  0.012960  0.677569  1
  Al  Al554  1  0.919850  0.345742  0.696819  1
  Al  Al555  1  0.080915  0.679690  0.715791  1
  Al  Al556  1  0.792819  0.068826  0.681474  1
  Al  Al557  1  0.947326  0.401534  0.700681  1
  Al  Al558  1  0.122163  0.734844  0.718115  1
  Al  Al559  1  0.290002  0.068972  0.681475  1
  Al  Al560  1  0.445020  0.401659  0.700681  1
  Al  Al561  1  0.615087  0.734323  0.718085  1
  Al  Al562  1  0.020448  0.039876  0.707720  1
  Al  Al563  1  0.174448  0.372618  0.727034  1
  Al  Al564  1  0.853862  0.708070  0.688731  1
  Al  Al565  1  0.062500  0.096452  0.710990  1
  Al  Al566  1  0.215896  0.428819  0.730207  1
  Al  Al567  1  0.884135  0.762597  0.691932  1
  Al  Al568  1  0.160712  0.317479  0.722991  1
  Al  Al569  1  0.826011  0.652199  0.686302  1
  Al  Al570  1  0.008120  0.985011  0.705846  1
  Al  Al571  1  0.504876  0.985074  0.705839  1
  Al  Al572  1  0.654161  0.317995  0.723022  1
  Al  Al573  1  0.323334  0.652040  0.686292  1
  Al  Al574  1  0.317792  0.124823  0.683923  1
  Al  Al575  1  0.471131  0.457733  0.703717  1
  Al  Al576  1  0.656292  0.789434  0.722228  1
