# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87103986
_cell_length_b   15.06426017
_cell_length_c   47.76493325
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   70.83417115
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti144 Al48'
_cell_volume   6708.95858958
_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
  Ti  Ti1  1  0.642816  0.905356  0.271177  1
  Ti  Ti2  1  0.489489  0.217056  0.288432  1
  Ti  Ti3  1  0.319691  0.539256  0.307540  1
  Ti  Ti4  1  0.648574  0.039086  0.308370  1
  Ti  Ti5  1  0.965920  0.403210  0.271750  1
  Ti  Ti6  1  0.804453  0.721178  0.288509  1
  Ti  Ti7  1  0.147645  0.039648  0.308030  1
  Ti  Ti8  1  0.479584  0.399590  0.271616  1
  Ti  Ti9  1  0.307882  0.719808  0.288795  1
  Ti  Ti10  1  0.899021  0.878866  0.298289  1
  Ti  Ti11  1  0.738654  0.199773  0.317359  1
  Ti  Ti12  1  0.056408  0.558754  0.280011  1
  Ti  Ti13  1  0.400219  0.879169  0.297413  1
  Ti  Ti14  1  0.237718  0.200247  0.317362  1
  Ti  Ti15  1  0.553845  0.560387  0.279780  1
  Ti  Ti16  1  0.882737  0.057993  0.279918  1
  Ti  Ti17  1  0.728493  0.377970  0.297913  1
  Ti  Ti18  1  0.562452  0.702596  0.317067  1
  Ti  Ti19  1  0.161393  0.860642  0.327703  1
  Ti  Ti20  1  1.000122  0.180060  0.346469  1
  Ti  Ti21  1  0.839277  0.499568  0.366745  1
  Ti  Ti22  1  0.169837  1.000454  0.366446  1
  Ti  Ti23  1  0.489321  0.358915  0.327785  1
  Ti  Ti24  1  0.328963  0.680077  0.346605  1
  Ti  Ti25  1  0.669944  0.999516  0.367422  1
  Ti  Ti26  1  0.989511  0.359836  0.327441  1
  Ti  Ti27  1  0.830413  0.679784  0.347254  1
  Ti  Ti28  1  0.414798  0.840618  0.356538  1
  Ti  Ti29  1  0.255574  0.160103  0.375921  1
  Ti  Ti30  1  0.574787  0.519283  0.336892  1
  Ti  Ti31  1  0.916889  0.839359  0.357247  1
  Ti  Ti32  1  0.756221  0.159792  0.376907  1
  Ti  Ti33  1  0.076220  0.518632  0.336847  1
  Ti  Ti34  1  0.405119  0.019818  0.336855  1
  Ti  Ti35  1  0.245986  0.339659  0.356522  1
  Ti  Ti36  1  0.086632  0.659406  0.376477  1
  Ti  Ti37  1  0.679024  0.819295  0.386818  1
  Ti  Ti38  1  0.518720  0.139640  0.406220  1
  Ti  Ti39  1  0.358494  0.459604  0.425676  1
  Ti  Ti40  1  0.689816  0.959807  0.425571  1
  Ti  Ti41  1  0.009958  0.319820  0.385932  1
  Ti  Ti42  1  0.849547  0.639868  0.405670  1
  Ti  Ti43  1  0.190315  0.959260  0.426092  1
  Ti  Ti44  1  0.509972  0.319478  0.386905  1
  Ti  Ti45  1  0.350201  0.639253  0.406296  1
  Ti  Ti46  1  0.935698  0.799788  0.415611  1
  Ti  Ti47  1  0.775723  0.119936  0.435240  1
  Ti  Ti48  1  0.095394  0.479899  0.395685  1
  Ti  Ti49  1  0.436134  0.799185  0.416184  1
  Ti  Ti50  1  0.275957  0.119314  0.435802  1
  Ti  Ti51  1  0.595656  0.479509  0.396502  1
  Ti  Ti52  1  0.927239  0.979485  0.396588  1
  Ti  Ti53  1  0.767070  0.299683  0.415947  1
  Ti  Ti54  1  0.607083  0.619634  0.435406  1
  Ti  Ti55  1  0.198762  0.779417  0.445413  1
  Ti  Ti56  1  0.038691  0.099489  0.464962  1
  Ti  Ti57  1  0.878672  0.419447  0.484614  1
  Ti  Ti58  1  0.210071  0.919666  0.484381  1
  Ti  Ti59  1  0.529728  0.279874  0.445097  1
  Ti  Ti60  1  0.369850  0.599838  0.464647  1
  Ti  Ti61  1  0.710348  0.919053  0.485161  1
  Ti  Ti62  1  0.030208  0.279166  0.445667  1
  Ti  Ti63  1  0.870291  0.599040  0.465345  1
  Ti  Ti64  1  0.455598  0.759761  0.474527  1
  Ti  Ti65  1  0.295678  0.079677  0.494127  1
  Ti  Ti66  1  0.615518  0.439908  0.454819  1
  Ti  Ti67  1  0.956136  0.759021  0.475254  1
  Ti  Ti68  1  0.795999  0.079137  0.494925  1
  Ti  Ti69  1  0.116022  0.439141  0.455436  1
  Ti  Ti70  1  0.447228  0.939486  0.455194  1
  Ti  Ti71  1  0.287165  0.259511  0.474779  1
  Ti  Ti72  1  0.127195  0.579470  0.494445  1
  Ti  Ti73  1  0.718799  0.739300  0.504447  1
  Ti  Ti74  1  0.558829  0.059258  0.524113  1
  Ti  Ti75  1  0.398766  0.379283  0.543697  1
  Ti  Ti76  1  0.729973  0.879628  0.543456  1
  Ti  Ti77  1  0.049995  0.239633  0.503966  1
  Ti  Ti78  1  0.889859  0.559748  0.523637  1
  Ti  Ti79  1  0.230476  0.878861  0.544072  1
  Ti  Ti80  1  0.550317  0.239093  0.504764  1
  Ti  Ti81  1  0.390397  0.559009  0.524365  1
  Ti  Ti82  1  0.975703  0.719729  0.533547  1
  Ti  Ti83  1  0.815787  0.039603  0.553225  1
  Ti  Ti84  1  0.135646  0.399717  0.513730  1
  Ti  Ti85  1  0.476144  0.718932  0.534245  1
  Ti  Ti86  1  0.316266  0.038895  0.553795  1
  Ti  Ti87  1  0.635924  0.399103  0.514511  1
  Ti  Ti88  1  0.967322  0.899322  0.514278  1
  Ti  Ti89  1  0.807304  0.219281  0.533930  1
  Ti  Ti90  1  0.647233  0.539352  0.553479  1
  Ti  Ti91  1  0.238911  0.699135  0.563485  1
  Ti  Ti92  1  0.078924  0.019086  0.582945  1
  Ti  Ti93  1  0.918755  0.339284  0.602304  1
  Ti  Ti94  1  0.250339  0.839261  0.602390  1
  Ti  Ti95  1  0.570037  0.199456  0.563090  1
  Ti  Ti96  1  0.409861  0.519585  0.582708  1
  Ti  Ti97  1  0.750601  0.838870  0.603206  1
  Ti  Ti98  1  0.070272  0.198833  0.563651  1
  Ti  Ti99  1  0.910296  0.518982  0.583281  1
  Ti  Ti100  1  0.495793  0.679517  0.592595  1
  Ti  Ti101  1  0.336022  0.999292  0.611986  1
  Ti  Ti102  1  0.655680  0.359509  0.572800  1
  Ti  Ti103  1  0.996447  0.678901  0.593222  1
  Ti  Ti104  1  0.836037  0.998949  0.612960  1
  Ti  Ti105  1  0.156178  0.358962  0.573321  1
  Ti  Ti106  1  0.487500  0.859166  0.573216  1
  Ti  Ti107  1  0.327274  0.179130  0.592672  1
  Ti  Ti108  1  0.166970  0.499475  0.612074  1
  Ti  Ti109  1  0.759362  0.659363  0.622415  1
  Ti  Ti110  1  0.600008  0.979111  0.642370  1
  Ti  Ti111  1  0.440875  0.298952  0.662037  1
  Ti  Ti112  1  0.769775  0.800138  0.662044  1
  Ti  Ti113  1  0.089773  0.158978  0.621985  1
  Ti  Ti114  1  0.929105  0.479410  0.641644  1
  Ti  Ti115  1  0.271207  0.799487  0.662000  1
  Ti  Ti116  1  0.590420  0.158666  0.622970  1
  Ti  Ti117  1  0.431196  0.478151  0.642353  1
  Ti  Ti118  1  0.015581  0.638985  0.651638  1
  Ti  Ti119  1  0.856483  0.958933  0.671451  1
  Ti  Ti120  1  0.176050  0.319253  0.631470  1
  Ti  Ti121  1  0.517031  0.638693  0.652287  1
  Ti  Ti122  1  0.356674  0.959854  0.671107  1
  Ti  Ti123  1  0.676158  0.318315  0.632445  1
  Ti  Ti124  1  0.006717  0.819202  0.632146  1
  Ti  Ti125  1  0.845872  0.138709  0.652423  1
  Ti  Ti126  1  0.684601  0.458127  0.671188  1
  Ti  Ti127  1  0.283542  0.616173  0.681824  1
  Ti  Ti128  1  0.117501  0.940799  0.700979  1
  Ti  Ti129  1  0.963257  0.260776  0.718974  1
  Ti  Ti130  1  0.292149  0.758383  0.719112  1
  Ti  Ti131  1  0.608276  0.118523  0.681530  1
  Ti  Ti132  1  0.445775  0.439601  0.701479  1
  Ti  Ti133  1  0.789586  0.760016  0.718880  1
  Ti  Ti134  1  0.107340  0.118997  0.681532  1
  Ti  Ti135  1  0.946974  0.439904  0.700603  1
  Ti  Ti136  1  0.538112  0.598961  0.710096  1
  Ti  Ti137  1  0.366410  0.919180  0.727275  1
  Ti  Ti138  1  0.698350  0.279121  0.690861  1
  Ti  Ti139  1  0.041541  0.597592  0.710382  1
  Ti  Ti140  1  0.880075  0.915560  0.727142  1
  Ti  Ti141  1  0.197420  0.279683  0.690522  1
  Ti  Ti142  1  0.526303  0.779513  0.691352  1
  Ti  Ti143  1  0.356506  0.101713  0.710459  1
  Ti  Ti144  1  0.203179  0.413414  0.727715  1
  Al  Al145  1  0.135097  0.901010  0.271284  1
  Al  Al146  1  0.977024  0.218778  0.288601  1
  Al  Al147  1  0.812099  0.541721  0.308806  1
  Al  Al148  1  0.389961  0.060640  0.279881  1
  Al  Al149  1  0.233695  0.377518  0.297965  1
  Al  Al150  1  0.069065  0.700057  0.317944  1
  Al  Al151  1  0.656468  0.859728  0.328566  1
  Al  Al152  1  0.496977  0.179397  0.347417  1
  Al  Al153  1  0.335720  0.499737  0.366660  1
  Al  Al154  1  0.909503  0.019315  0.338046  1
  Al  Al155  1  0.749614  0.339740  0.357010  1
  Al  Al156  1  0.588882  0.659818  0.376221  1
  Al  Al157  1  0.176718  0.819588  0.386480  1
  Al  Al158  1  0.016762  0.139801  0.405901  1
  Al  Al159  1  0.856698  0.459510  0.425656  1
  Al  Al160  1  0.429014  0.979788  0.396174  1
  Al  Al161  1  0.268910  0.299608  0.415728  1
  Al  Al162  1  0.109057  0.619480  0.435467  1
  Al  Al163  1  0.696808  0.779362  0.445535  1
  Al  Al164  1  0.536754  0.099474  0.465129  1
  Al  Al165  1  0.376713  0.419485  0.484684  1
  Al  Al166  1  0.949255  0.939398  0.455351  1
  Al  Al167  1  0.789126  0.259475  0.474902  1
  Al  Al168  1  0.629116  0.579454  0.494472  1
  Al  Al169  1  0.216879  0.739316  0.504420  1
  Al  Al170  1  0.056869  0.059295  0.523990  1
  Al  Al171  1  0.896739  0.379371  0.543541  1
  Al  Al172  1  0.469281  0.899284  0.514207  1
  Al  Al173  1  0.309240  0.219296  0.533763  1
  Al  Al174  1  0.149186  0.539408  0.553356  1
  Al  Al175  1  0.736937  0.699289  0.563425  1
  Al  Al176  1  0.577085  0.019161  0.583164  1
  Al  Al177  1  0.416980  0.338982  0.602718  1
  Al  Al178  1  0.989297  0.859260  0.573235  1
  Al  Al179  1  0.829233  0.178968  0.592990  1
  Al  Al180  1  0.669276  0.499181  0.612412  1
  Al  Al181  1  0.257112  0.658952  0.622671  1
  Al  Al182  1  0.096380  0.979030  0.641881  1
  Al  Al183  1  0.936491  0.299455  0.660846  1
  Al  Al184  1  0.510274  0.819033  0.632232  1
  Al  Al185  1  0.349017  0.139373  0.651475  1
  Al  Al186  1  0.189526  0.459041  0.670325  1
  Al  Al187  1  0.776930  0.618712  0.680948  1
  Al  Al188  1  0.612299  0.941252  0.700927  1
  Al  Al189  1  0.456033  0.258129  0.719011  1
  Al  Al190  1  0.033895  0.777049  0.690086  1
  Al  Al191  1  0.868971  0.099992  0.710290  1
  Al  Al192  1  0.710897  0.417760  0.727608  1
