# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87755397
_cell_length_b   10.90583855
_cell_length_c   49.31289078
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.96274638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti96 Al32'
_cell_volume   4734.71218917
_cell_formula_units_Z   32
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  0.186173  0.686574  0.286460  1
  Ti  Ti2  1  0.405473  0.137702  0.311667  1
  Ti  Ti3  1  0.351504  0.869299  0.325510  1
  Ti  Ti4  1  0.121824  0.412928  0.298388  1
  Ti  Ti5  1  0.852035  0.870259  0.325535  1
  Ti  Ti6  1  0.621366  0.412587  0.298600  1
  Ti  Ti7  1  0.405919  0.638205  0.311965  1
  Ti  Ti8  1  0.180786  0.187599  0.287041  1
  Ti  Ti9  1  0.906990  0.637946  0.311220  1
  Ti  Ti10  1  0.665656  0.182522  0.286924  1
  Ti  Ti11  1  0.611827  0.909234  0.298220  1
  Ti  Ti12  1  0.849706  0.370952  0.324902  1
  Ti  Ti13  1  0.641170  0.600231  0.339985  1
  Ti  Ti14  1  0.865673  0.054563  0.367126  1
  Ti  Ti15  1  0.811653  0.784703  0.380980  1
  Ti  Ti16  1  0.582335  0.325912  0.352918  1
  Ti  Ti17  1  0.310543  0.783518  0.381736  1
  Ti  Ti18  1  0.080606  0.324410  0.353145  1
  Ti  Ti19  1  0.862231  0.555461  0.367005  1
  Ti  Ti20  1  0.634429  0.097219  0.339915  1
  Ti  Ti21  1  0.362215  0.554511  0.367942  1
  Ti  Ti22  1  0.133625  0.098036  0.339768  1
  Ti  Ti23  1  0.077279  0.826289  0.352824  1
  Ti  Ti24  1  0.307241  0.283039  0.381472  1
  Ti  Ti25  1  0.093797  0.510899  0.395619  1
  Ti  Ti26  1  0.322109  0.968731  0.423248  1
  Ti  Ti27  1  0.268299  0.697916  0.436802  1
  Ti  Ti28  1  0.039638  0.240765  0.408748  1
  Ti  Ti29  1  0.767723  0.696539  0.437341  1
  Ti  Ti30  1  0.539259  0.239587  0.409471  1
  Ti  Ti31  1  0.319811  0.469216  0.422975  1
  Ti  Ti32  1  0.090889  0.012097  0.394910  1
  Ti  Ti33  1  0.819136  0.468017  0.423451  1
  Ti  Ti34  1  0.590635  0.011328  0.395779  1
  Ti  Ti35  1  0.536515  0.740057  0.409352  1
  Ti  Ti36  1  0.765336  0.197479  0.437021  1
  Ti  Ti37  1  0.550790  0.425582  0.451050  1
  Ti  Ti38  1  0.779359  0.882723  0.478850  1
  Ti  Ti39  1  0.725510  0.611808  0.492467  1
  Ti  Ti40  1  0.496974  0.154910  0.464622  1
  Ti  Ti41  1  0.224860  0.610539  0.493184  1
  Ti  Ti42  1  0.996215  0.153473  0.465225  1
  Ti  Ti43  1  0.776754  0.383337  0.478580  1
  Ti  Ti44  1  0.548257  0.926350  0.450770  1
  Ti  Ti45  1  0.276132  0.381884  0.479280  1
  Ti  Ti46  1  0.047450  0.924770  0.451294  1
  Ti  Ti47  1  0.993766  0.654185  0.464867  1
  Ti  Ti48  1  0.222211  0.111152  0.492786  1
  Ti  Ti49  1  0.007908  0.339642  0.506816  1
  Ti  Ti50  1  0.236353  0.796609  0.534734  1
  Ti  Ti51  1  0.182669  0.526024  0.548307  1
  Ti  Ti52  1  0.953987  0.068911  0.520321  1
  Ti  Ti53  1  0.681862  0.524445  0.548831  1
  Ti  Ti54  1  0.453365  0.067458  0.521021  1
  Ti  Ti55  1  0.233904  0.297322  0.534376  1
  Ti  Ti56  1  0.005259  0.840256  0.506417  1
  Ti  Ti57  1  0.733145  0.295885  0.534979  1
  Ti  Ti58  1  0.504609  0.838986  0.507134  1
  Ti  Ti59  1  0.450760  0.568071  0.520751  1
  Ti  Ti60  1  0.679329  0.025213  0.548552  1
  Ti  Ti61  1  0.464783  0.253315  0.562580  1
  Ti  Ti62  1  0.693604  0.710737  0.590249  1
  Ti  Ti63  1  0.639483  0.439467  0.603822  1
  Ti  Ti64  1  0.410983  0.982778  0.576150  1
  Ti  Ti65  1  0.139230  0.438698  0.604691  1
  Ti  Ti66  1  0.910308  0.981578  0.576626  1
  Ti  Ti67  1  0.690860  0.211208  0.590130  1
  Ti  Ti68  1  0.462396  0.754255  0.562260  1
  Ti  Ti69  1  0.190481  0.210030  0.590854  1
  Ti  Ti70  1  0.961820  0.752879  0.562799  1
  Ti  Ti71  1  0.908010  0.482064  0.576353  1
  Ti  Ti72  1  0.136322  0.939895  0.603983  1
  Ti  Ti73  1  0.922878  0.167756  0.618129  1
  Ti  Ti74  1  0.152840  0.624505  0.646777  1
  Ti  Ti75  1  0.096494  0.352759  0.659833  1
  Ti  Ti76  1  0.867904  0.896284  0.631659  1
  Ti  Ti77  1  0.595690  0.353576  0.659686  1
  Ti  Ti78  1  0.367888  0.895333  0.632596  1
  Ti  Ti79  1  0.149513  0.126385  0.646456  1
  Ti  Ti80  1  0.919576  0.667277  0.617866  1
  Ti  Ti81  1  0.647784  0.124883  0.646683  1
  Ti  Ti82  1  0.418466  0.666091  0.618621  1
  Ti  Ti83  1  0.364446  0.396232  0.632475  1
  Ti  Ti84  1  0.588949  0.850564  0.659616  1
  Ti  Ti85  1  0.380413  0.079843  0.674699  1
  Ti  Ti86  1  0.618292  0.541561  0.701381  1
  Ti  Ti87  1  0.564463  0.268272  0.712677  1
  Ti  Ti88  1  0.323129  0.812849  0.688381  1
  Ti  Ti89  1  0.049332  0.263196  0.712560  1
  Ti  Ti90  1  0.824200  0.812590  0.687636  1
  Ti  Ti91  1  0.608753  0.038207  0.701001  1
  Ti  Ti92  1  0.378084  0.580536  0.674066  1
  Ti  Ti93  1  0.108295  0.037867  0.701213  1
  Ti  Ti94  1  0.878615  0.581496  0.674091  1
  Ti  Ti95  1  0.824645  0.313093  0.687934  1
  Ti  Ti96  1  0.043946  0.764220  0.713141  1
  Al  Al97  1  0.676104  0.684569  0.286619  1
  Al  Al98  1  0.901382  0.138724  0.311698  1
  Al  Al99  1  0.122937  0.911968  0.298403  1
  Al  Al100  1  0.355133  0.371238  0.326710  1
  Al  Al101  1  0.133781  0.596950  0.340615  1
  Al  Al102  1  0.362241  0.054608  0.367533  1
  Al  Al103  1  0.580702  0.825721  0.353794  1
  Al  Al104  1  0.810608  0.283847  0.381162  1
  Al  Al105  1  0.591705  0.511420  0.395305  1
  Al  Al106  1  0.820355  0.968882  0.423099  1
  Al  Al107  1  0.038510  0.740212  0.409029  1
  Al  Al108  1  0.266954  0.197067  0.437090  1
  Al  Al109  1  0.048825  0.425456  0.451128  1
  Al  Al110  1  0.277323  0.882617  0.478946  1
  Al  Al111  1  0.495670  0.654146  0.465022  1
  Al  Al112  1  0.724235  0.111253  0.492805  1
  Al  Al113  1  0.505884  0.339541  0.506796  1
  Al  Al114  1  0.734449  0.796649  0.534579  1
  Al  Al115  1  0.952796  0.568178  0.520655  1
  Al  Al116  1  0.181294  0.025339  0.548473  1
  Al  Al117  1  0.963165  0.253727  0.562512  1
  Al  Al118  1  0.191609  0.710583  0.590573  1
  Al  Al119  1  0.409764  0.481912  0.576502  1
  Al  Al120  1  0.638414  0.939375  0.604296  1
  Al  Al121  1  0.419511  0.166948  0.618439  1
  Al  Al122  1  0.649417  0.625074  0.645807  1
  Al  Al123  1  0.867878  0.396187  0.632068  1
  Al  Al124  1  0.096338  0.853844  0.658986  1
  Al  Al125  1  0.874986  0.079557  0.672891  1
  Al  Al126  1  0.107181  0.538826  0.701198  1
  Al  Al127  1  0.328737  0.312071  0.687903  1
  Al  Al128  1  0.554015  0.766226  0.712982  1
