# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64598058
_cell_length_b   24.83785313
_cell_length_c   47.84225552
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti108 Al36'
_cell_volume   5520.81368221
_cell_formula_units_Z   36
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  0.751730  0.144913  0.352185  1
  Ti  Ti2  1  0.751730  0.934025  0.306567  1
  Ti  Ti3  1  0.751730  0.540357  0.328119  1
  Ti  Ti4  1  0.251730  0.501464  0.301931  1
  Ti  Ti5  1  0.251730  0.106883  0.325203  1
  Ti  Ti6  1  0.251730  0.714833  0.347720  1
  Ti  Ti7  1  0.251730  0.303439  0.312776  1
  Ti  Ti8  1  0.251730  0.912238  0.337199  1
  Ti  Ti9  1  0.251730  0.700220  0.291148  1
  Ti  Ti10  1  0.751730  0.437361  0.305729  1
  Ti  Ti11  1  0.751730  0.039545  0.329004  1
  Ti  Ti12  1  0.751730  0.649168  0.351879  1
  Ti  Ti13  1  0.751730  0.236863  0.316602  1
  Ti  Ti14  1  0.751730  0.845617  0.341308  1
  Ti  Ti15  1  0.751730  0.636210  0.294482  1
  Ti  Ti16  1  0.251730  0.411239  0.335903  1
  Ti  Ti17  1  0.251730  0.197104  0.291375  1
  Ti  Ti18  1  0.251730  0.810642  0.312867  1
  Ti  Ti19  1  0.751730  0.962333  0.425001  1
  Ti  Ti20  1  0.751730  0.751907  0.376047  1
  Ti  Ti21  1  0.751730  0.356554  0.399856  1
  Ti  Ti22  1  0.251730  0.318032  0.372059  1
  Ti  Ti23  1  0.251730  0.923638  0.397295  1
  Ti  Ti24  1  0.251730  0.529198  0.419880  1
  Ti  Ti25  1  0.251730  0.120187  0.384077  1
  Ti  Ti26  1  0.251730  0.726378  0.407527  1
  Ti  Ti27  1  0.251730  0.515040  0.359967  1
  Ti  Ti28  1  0.751730  0.252533  0.376367  1
  Ti  Ti29  1  0.751730  0.858117  0.401213  1
  Ti  Ti30  1  0.751730  0.463690  0.423864  1
  Ti  Ti31  1  0.751730  0.055269  0.388079  1
  Ti  Ti32  1  0.751730  0.660936  0.411362  1
  Ti  Ti33  1  0.751730  0.449588  0.363743  1
  Ti  Ti34  1  0.251730  0.227348  0.408357  1
  Ti  Ti35  1  0.251730  0.016791  0.360365  1
  Ti  Ti36  1  0.251730  0.623101  0.383652  1
  Ti  Ti37  1  0.751730  0.777967  0.495935  1
  Ti  Ti38  1  0.751730  0.567719  0.447460  1
  Ti  Ti39  1  0.751730  0.172806  0.471911  1
  Ti  Ti40  1  0.251730  0.134100  0.444417  1
  Ti  Ti41  1  0.251730  0.739535  0.468245  1
  Ti  Ti42  1  0.251730  0.344802  0.491755  1
  Ti  Ti43  1  0.251730  0.936635  0.456145  1
  Ti  Ti44  1  0.251730  0.542126  0.478917  1
  Ti  Ti45  1  0.251730  0.331233  0.431360  1
  Ti  Ti46  1  0.751730  0.068776  0.448592  1
  Ti  Ti47  1  0.751730  0.674039  0.471978  1
  Ti  Ti48  1  0.751730  0.279478  0.495966  1
  Ti  Ti49  1  0.751730  0.871081  0.460058  1
  Ti  Ti50  1  0.751730  0.476686  0.482865  1
  Ti  Ti51  1  0.751730  0.265883  0.435581  1
  Ti  Ti52  1  0.251730  0.043082  0.480019  1
  Ti  Ti53  1  0.251730  0.832569  0.432473  1
  Ti  Ti54  1  0.251730  0.438008  0.455295  1
  Ti  Ti55  1  0.751730  0.594017  0.566894  1
  Ti  Ti56  1  0.751730  0.383504  0.519348  1
  Ti  Ti57  1  0.751730  0.988577  0.544072  1
  Ti  Ti58  1  0.251730  0.949899  0.516502  1
  Ti  Ti59  1  0.251730  0.555505  0.539309  1
  Ti  Ti60  1  0.251730  0.160702  0.563786  1
  Ti  Ti61  1  0.251730  0.752547  0.527389  1
  Ti  Ti62  1  0.251730  0.357810  0.550775  1
  Ti  Ti63  1  0.251730  0.147108  0.503401  1
  Ti  Ti64  1  0.751730  0.884459  0.520450  1
  Ti  Ti65  1  0.751730  0.489951  0.543222  1
  Ti  Ti66  1  0.751730  0.095353  0.568007  1
  Ti  Ti67  1  0.751730  0.687051  0.531122  1
  Ti  Ti68  1  0.751730  0.292486  0.554951  1
  Ti  Ti69  1  0.751730  0.081783  0.507612  1
  Ti  Ti70  1  0.251730  0.858867  0.551907  1
  Ti  Ti71  1  0.251730  0.648618  0.503432  1
  Ti  Ti72  1  0.251730  0.253780  0.527456  1
  Ti  Ti73  1  0.751730  0.409794  0.639002  1
  Ti  Ti74  1  0.751730  0.199238  0.591010  1
  Ti  Ti75  1  0.751730  0.803485  0.615715  1
  Ti  Ti76  1  0.251730  0.765650  0.588006  1
  Ti  Ti77  1  0.251730  0.371316  0.611288  1
  Ti  Ti78  1  0.251730  0.976997  0.635624  1
  Ti  Ti79  1  0.251730  0.568468  0.598154  1
  Ti  Ti80  1  0.251730  0.174053  0.623001  1
  Ti  Ti81  1  0.251730  0.962896  0.575504  1
  Ti  Ti82  1  0.751730  0.700207  0.591840  1
  Ti  Ti83  1  0.751730  0.306399  0.615290  1
  Ti  Ti84  1  0.751730  0.911545  0.639400  1
  Ti  Ti85  1  0.751730  0.502947  0.602072  1
  Ti  Ti86  1  0.751730  0.108554  0.627308  1
  Ti  Ti87  1  0.751730  0.897388  0.579487  1
  Ti  Ti88  1  0.251730  0.674679  0.623321  1
  Ti  Ti89  1  0.251730  0.464253  0.574366  1
  Ti  Ti90  1  0.251730  0.070032  0.599511  1
  Ti  Ti91  1  0.751730  0.229481  0.707992  1
  Ti  Ti92  1  0.751730  0.015346  0.663464  1
  Ti  Ti93  1  0.751730  0.615944  0.686500  1
  Ti  Ti94  1  0.251730  0.580968  0.658059  1
  Ti  Ti95  1  0.251730  0.189723  0.682765  1
  Ti  Ti96  1  0.251730  0.790376  0.704885  1
  Ti  Ti97  1  0.251730  0.387041  0.670363  1
  Ti  Ti98  1  0.251730  0.989224  0.693638  1
  Ti  Ti99  1  0.251730  0.777418  0.647488  1
  Ti  Ti100  1  0.751730  0.514347  0.662168  1
  Ti  Ti101  1  0.751730  0.123147  0.686591  1
  Ti  Ti102  1  0.751730  0.726366  0.708219  1
  Ti  Ti103  1  0.751730  0.319703  0.674164  1
  Ti  Ti104  1  0.751730  0.925122  0.697436  1
  Ti  Ti105  1  0.751730  0.711752  0.651647  1
  Ti  Ti106  1  0.251730  0.492560  0.692800  1
  Ti  Ti107  1  0.251730  0.281673  0.647182  1
  Ti  Ti108  1  0.251730  0.886228  0.671248  1
  Al  Al109  1  0.751730  0.343730  0.340254  1
  Al  Al110  1  0.751730  0.131635  0.294392  1
  Al  Al111  1  0.751730  0.742867  0.316699  1
  Al  Al112  1  0.251730  0.212232  0.349490  1
  Al  Al113  1  0.251730  1.001637  0.302288  1
  Al  Al114  1  0.251730  0.607245  0.325156  1
  Al  Al115  1  0.751730  0.160262  0.412088  1
  Al  Al116  1  0.751730  0.949984  0.365766  1
  Al  Al117  1  0.751730  0.555715  0.387580  1
  Al  Al118  1  0.251730  0.029063  0.420354  1
  Al  Al119  1  0.251730  0.819116  0.372857  1
  Al  Al120  1  0.251730  0.423498  0.395798  1
  Al  Al121  1  0.751730  0.976214  0.484383  1
  Al  Al122  1  0.751730  0.765527  0.436039  1
  Al  Al123  1  0.751730  0.371057  0.459540  1
  Al  Al124  1  0.251730  0.844979  0.492179  1
  Al  Al125  1  0.251730  0.634743  0.443600  1
  Al  Al126  1  0.251730  0.239720  0.467868  1
  Al  Al127  1  0.751730  0.791843  0.555768  1
  Al  Al128  1  0.751730  0.581607  0.507188  1
  Al  Al129  1  0.751730  0.186865  0.531499  1
  Al  Al130  1  0.251730  0.661058  0.563328  1
  Al  Al131  1  0.251730  0.450371  0.514984  1
  Al  Al132  1  0.251730  0.055528  0.539827  1
  Al  Al133  1  0.751730  0.607470  0.626510  1
  Al  Al134  1  0.751730  0.397523  0.579013  1
  Al  Al135  1  0.751730  0.003088  0.603569  1
  Al  Al136  1  0.251730  0.476602  0.633601  1
  Al  Al137  1  0.251730  0.266324  0.587279  1
  Al  Al138  1  0.251730  0.870871  0.611787  1
  Al  Al139  1  0.751730  0.424949  0.697080  1
  Al  Al140  1  0.751730  0.214354  0.649877  1
  Al  Al141  1  0.751730  0.819340  0.674212  1
  Al  Al142  1  0.251730  0.294951  0.704975  1
  Al  Al143  1  0.251730  0.082855  0.659113  1
  Al  Al144  1  0.251730  0.683718  0.682668  1
