# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55496311
_cell_length_b   16.47946086
_cell_length_c   49.44273011
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.66789830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti32 Al96'
_cell_volume   4461.84448418
_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  0.053022  0.102986  0.291704  1
  Ti  Ti2  1  0.295213  0.587376  0.319127  1
  Ti  Ti3  1  0.427954  0.852870  0.279514  1
  Ti  Ti4  1  0.674886  0.346479  0.304874  1
  Ti  Ti5  1  0.537149  0.071266  0.345688  1
  Ti  Ti6  1  0.780470  0.557948  0.374464  1
  Ti  Ti7  1  0.915877  0.828783  0.330833  1
  Ti  Ti8  1  0.158686  0.314319  0.360095  1
  Ti  Ti9  1  0.022855  0.042793  0.402018  1
  Ti  Ti10  1  0.265630  0.528393  0.430154  1
  Ti  Ti11  1  0.401776  0.800598  0.388775  1
  Ti  Ti12  1  0.644103  0.285310  0.416015  1
  Ti  Ti13  1  0.508455  0.014089  0.457697  1
  Ti  Ti14  1  0.750868  0.498968  0.485624  1
  Ti  Ti15  1  0.887276  0.771713  0.443660  1
  Ti  Ti16  1  0.129517  0.256239  0.471680  1
  Ti  Ti17  1  0.993916  0.985121  0.513564  1
  Ti  Ti18  1  0.236137  0.469609  0.541459  1
  Ti  Ti19  1  0.372411  0.742080  0.499699  1
  Ti  Ti20  1  0.615014  0.227345  0.527631  1
  Ti  Ti21  1  0.479301  0.955999  0.569229  1
  Ti  Ti22  1  0.721600  0.440644  0.596926  1
  Ti  Ti23  1  0.857684  0.712733  0.554918  1
  Ti  Ti24  1  0.100635  0.198696  0.583415  1
  Ti  Ti25  1  0.964346  0.926207  0.624797  1
  Ti  Ti26  1  0.207262  0.411988  0.653448  1
  Ti  Ti27  1  0.342779  0.683028  0.610976  1
  Ti  Ti28  1  0.586223  0.170004  0.639714  1
  Ti  Ti29  1  0.448646  0.894951  0.680417  1
  Ti  Ti30  1  0.695643  0.388890  0.707472  1
  Ti  Ti31  1  0.829215  0.655983  0.665561  1
  Ti  Ti32  1  0.069717  0.137259  0.694401  1
  Al  Al33  1  0.553103  0.103152  0.291726  1
  Al  Al34  1  0.794955  0.586840  0.319005  1
  Al  Al35  1  0.358467  0.209425  0.325248  1
  Al  Al36  1  0.109885  0.719748  0.298204  1
  Al  Al37  1  0.854042  0.209400  0.325268  1
  Al  Al38  1  0.612929  0.719711  0.298217  1
  Al  Al39  1  0.415537  0.828093  0.333792  1
  Al  Al40  1  0.173713  0.344157  0.304682  1
  Al  Al41  1  0.735801  0.965344  0.310699  1
  Al  Al42  1  0.491864  0.481513  0.286629  1
  Al  Al43  1  0.232585  0.965329  0.310725  1
  Al  Al44  1  0.992780  0.481511  0.286633  1
  Al  Al45  1  0.037727  0.072432  0.346716  1
  Al  Al46  1  0.280691  0.558391  0.374616  1
  Al  Al47  1  0.839329  0.178502  0.380889  1
  Al  Al48  1  0.599476  0.694239  0.353722  1
  Al  Al49  1  0.342134  0.178481  0.380898  1
  Al  Al50  1  0.097768  0.694230  0.353730  1
  Al  Al51  1  0.902070  0.801188  0.387564  1
  Al  Al52  1  0.659217  0.315395  0.360485  1
  Al  Al53  1  0.217721  0.935696  0.366780  1
  Al  Al54  1  0.977974  0.451002  0.340201  1
  Al  Al55  1  0.720933  0.935680  0.366788  1
  Al  Al56  1  0.476109  0.450983  0.340209  1
  Al  Al57  1  0.522683  0.042447  0.401674  1
  Al  Al58  1  0.765546  0.528221  0.430034  1
  Al  Al59  1  0.325954  0.149604  0.436768  1
  Al  Al60  1  0.083361  0.664492  0.409262  1
  Al  Al61  1  0.826499  0.149586  0.436780  1
  Al  Al62  1  0.584028  0.664470  0.409273  1
  Al  Al63  1  0.387126  0.771411  0.444176  1
  Al  Al64  1  0.144003  0.285107  0.415861  1
  Al  Al65  1  0.705420  0.907575  0.422969  1
  Al  Al66  1  0.461401  0.421454  0.395266  1
  Al  Al67  1  0.205031  0.907555  0.422983  1
  Al  Al68  1  0.962992  0.421432  0.395276  1
  Al  Al69  1  0.008496  0.014171  0.457828  1
  Al  Al70  1  0.250853  0.498940  0.485745  1
  Al  Al71  1  0.811182  0.120751  0.492653  1
  Al  Al72  1  0.569321  0.635425  0.464822  1
  Al  Al73  1  0.312311  0.120731  0.492663  1
  Al  Al74  1  0.068901  0.635407  0.464832  1
  Al  Al75  1  0.872500  0.742258  0.499375  1
  Al  Al76  1  0.629534  0.256276  0.471784  1
  Al  Al77  1  0.190206  0.878217  0.478706  1
  Al  Al78  1  0.947319  0.392130  0.450836  1
  Al  Al79  1  0.690779  0.878199  0.478716  1
  Al  Al80  1  0.447634  0.392112  0.450847  1
  Al  Al81  1  0.493916  0.985119  0.513500  1
  Al  Al82  1  0.736200  0.469737  0.541279  1
  Al  Al83  1  0.296744  0.091861  0.548506  1
  Al  Al84  1  0.054335  0.605685  0.520383  1
  Al  Al85  1  0.797749  0.091841  0.548518  1
  Al  Al86  1  0.554041  0.605666  0.520395  1
  Al  Al87  1  0.357599  0.712565  0.555282  1
  Al  Al88  1  0.115013  0.227342  0.527525  1
  Al  Al89  1  0.675645  0.849143  0.534365  1
  Al  Al90  1  0.432584  0.363011  0.506556  1
  Al  Al91  1  0.176162  0.849123  0.534376  1
  Al  Al92  1  0.933144  0.362992  0.506567  1
  Al  Al93  1  0.979326  0.956049  0.569256  1
  Al  Al94  1  0.221475  0.440394  0.597345  1
  Al  Al95  1  0.781684  0.062969  0.604260  1
  Al  Al96  1  0.539470  0.576635  0.576036  1
  Al  Al97  1  0.283804  0.062948  0.604270  1
  Al  Al98  1  0.039755  0.576616  0.576047  1
  Al  Al99  1  0.842913  0.683296  0.610330  1
  Al  Al100  1  0.600660  0.198744  0.583634  1
  Al  Al101  1  0.160967  0.819452  0.589829  1
  Al  Al102  1  0.918189  0.333943  0.562387  1
  Al  Al103  1  0.661037  0.819434  0.589838  1
  Al  Al104  1  0.418361  0.333923  0.562399  1
  Al  Al105  1  0.464251  0.926025  0.624781  1
  Al  Al106  1  0.707694  0.412877  0.652402  1
  Al  Al107  1  0.268400  0.032268  0.659243  1
  Al  Al108  1  0.025293  0.547267  0.631762  1
  Al  Al109  1  0.766227  0.032241  0.659251  1
  Al  Al110  1  0.524477  0.547254  0.631774  1
  Al  Al111  1  0.328933  0.655422  0.666849  1
  Al  Al112  1  0.086000  0.169547  0.639098  1
  Al  Al113  1  0.645837  0.790591  0.645122  1
  Al  Al114  1  0.403360  0.305241  0.618539  1
  Al  Al115  1  0.147189  0.790570  0.645133  1
  Al  Al116  1  0.904397  0.305224  0.618551  1
  Al  Al117  1  0.948215  0.894070  0.680418  1
  Al  Al118  1  0.193571  0.384729  0.707524  1
  Al  Al119  1  0.752491  1.001401  0.712551  1
  Al  Al120  1  0.508055  0.521792  0.687287  1
  Al  Al121  1  0.251218  1.001400  0.712557  1
  Al  Al122  1  0.016097  0.521753  0.687291  1
  Al  Al123  1  0.814391  0.626366  0.718337  1
  Al  Al124  1  0.570447  0.138699  0.694860  1
  Al  Al125  1  0.131750  0.760152  0.699761  1
  Al  Al126  1  0.889125  0.275920  0.674914  1
  Al  Al127  1  0.630810  0.760160  0.699767  1
  Al  Al128  1  0.389174  0.275887  0.674936  1
