# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69045267
_cell_length_b   17.09920285
_cell_length_c   48.64749240
_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   'Ti90 Al30'
_cell_volume   4733.50825056
_cell_formula_units_Z   30
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  0.506530  0.054714  0.345233  1
  Ti  Ti2  1  0.006242  0.445110  0.318281  1
  Ti  Ti3  1  0.005938  0.665358  0.373265  1
  Ti  Ti4  1  0.253450  0.305268  0.305898  1
  Ti  Ti5  1  0.253450  0.526153  0.360367  1
  Ti  Ti6  1  0.753450  0.914464  0.331742  1
  Ti  Ti7  1  0.506202  0.221109  0.346322  1
  Ti  Ti8  1  0.008623  0.607634  0.319159  1
  Ti  Ti9  1  0.510872  0.002147  0.292317  1
  Ti  Ti10  1  1.000371  0.054714  0.345233  1
  Ti  Ti11  1  0.500659  0.445110  0.318281  1
  Ti  Ti12  1  0.500963  0.665358  0.373265  1
  Ti  Ti13  1  0.753450  0.140022  0.305011  1
  Ti  Ti14  1  0.753450  0.359567  0.359848  1
  Ti  Ti15  1  0.253450  0.747104  0.332936  1
  Ti  Ti16  1  1.000699  0.221109  0.346322  1
  Ti  Ti17  1  0.498278  0.607634  0.319159  1
  Ti  Ti18  1  0.996029  0.002147  0.292317  1
  Ti  Ti19  1  0.006271  0.887230  0.429034  1
  Ti  Ti20  1  0.506841  0.276071  0.401501  1
  Ti  Ti21  1  0.506119  0.497825  0.457219  1
  Ti  Ti22  1  0.753450  0.137443  0.387344  1
  Ti  Ti23  1  0.753450  0.358683  0.443428  1
  Ti  Ti24  1  0.253450  0.748392  0.415196  1
  Ti  Ti25  1  0.006400  0.052312  0.429508  1
  Ti  Ti26  1  0.506962  0.441664  0.402357  1
  Ti  Ti27  1  0.005593  0.830511  0.373912  1
  Ti  Ti28  1  0.500630  0.887230  0.429034  1
  Ti  Ti29  1  1.000060  0.276071  0.401501  1
  Ti  Ti30  1  1.000782  0.497825  0.457219  1
  Ti  Ti31  1  0.253450  0.969398  0.387358  1
  Ti  Ti32  1  0.253450  0.190887  0.443547  1
  Ti  Ti33  1  0.753450  0.580899  0.416004  1
  Ti  Ti34  1  0.500501  0.052312  0.429508  1
  Ti  Ti35  1  0.999939  0.441664  0.402357  1
  Ti  Ti36  1  0.501308  0.830511  0.373912  1
  Ti  Ti37  1  0.506189  0.719930  0.512744  1
  Ti  Ti38  1  0.006335  0.108439  0.484976  1
  Ti  Ti39  1  0.006173  0.329920  0.540619  1
  Ti  Ti40  1  0.253450  0.970104  0.471008  1
  Ti  Ti41  1  0.253450  0.191277  0.526891  1
  Ti  Ti42  1  0.753450  0.580913  0.498868  1
  Ti  Ti43  1  0.506335  0.885215  0.513264  1
  Ti  Ti44  1  0.006189  0.273723  0.485496  1
  Ti  Ti45  1  0.506173  0.663734  0.457621  1
  Ti  Ti46  1  1.000712  0.719930  0.512744  1
  Ti  Ti47  1  0.500566  0.108439  0.484976  1
  Ti  Ti48  1  0.500728  0.329920  0.540619  1
  Ti  Ti49  1  0.753450  0.802376  0.471349  1
  Ti  Ti50  1  0.753450  0.023550  0.527232  1
  Ti  Ti51  1  0.253450  0.412741  0.499372  1
  Ti  Ti52  1  1.000566  0.885215  0.513264  1
  Ti  Ti53  1  0.500712  0.273723  0.485496  1
  Ti  Ti54  1  1.000728  0.663734  0.457621  1
  Ti  Ti55  1  0.006962  0.551990  0.595883  1
  Ti  Ti56  1  0.506400  0.941342  0.568732  1
  Ti  Ti57  1  0.505593  0.163142  0.624328  1
  Ti  Ti58  1  0.753450  0.802766  0.554693  1
  Ti  Ti59  1  0.753450  0.024255  0.610881  1
  Ti  Ti60  1  0.253450  0.412754  0.582236  1
  Ti  Ti61  1  0.006841  0.717583  0.596738  1
  Ti  Ti62  1  0.506271  0.106424  0.569206  1
  Ti  Ti63  1  0.006119  0.495828  0.541021  1
  Ti  Ti64  1  0.499939  0.551990  0.595883  1
  Ti  Ti65  1  1.000501  0.941342  0.568732  1
  Ti  Ti66  1  1.001308  0.163142  0.624328  1
  Ti  Ti67  1  0.253450  0.634970  0.554811  1
  Ti  Ti68  1  0.253450  0.856210  0.610896  1
  Ti  Ti69  1  0.753450  0.245262  0.583044  1
  Ti  Ti70  1  0.500060  0.717583  0.596738  1
  Ti  Ti71  1  1.000630  0.106424  0.569206  1
  Ti  Ti72  1  0.500782  0.495828  0.541021  1
  Ti  Ti73  1  0.508623  0.386019  0.679081  1
  Ti  Ti74  1  0.006202  0.772544  0.651918  1
  Ti  Ti75  1  0.010872  0.991507  0.705923  1
  Ti  Ti76  1  0.253450  0.634087  0.638392  1
  Ti  Ti77  1  0.253450  0.853632  0.693229  1
  Ti  Ti78  1  0.753450  0.246549  0.665303  1
  Ti  Ti79  1  0.506242  0.548543  0.679959  1
  Ti  Ti80  1  0.006530  0.938939  0.653007  1
  Ti  Ti81  1  0.505938  0.328295  0.624975  1
  Ti  Ti82  1  0.998278  0.386019  0.679081  1
  Ti  Ti83  1  0.500699  0.772544  0.651918  1
  Ti  Ti84  1  0.496029  0.991507  0.705923  1
  Ti  Ti85  1  0.753450  0.467501  0.637872  1
  Ti  Ti86  1  0.753450  0.688386  0.692342  1
  Ti  Ti87  1  0.253450  0.079190  0.666498  1
  Ti  Ti88  1  1.000659  0.548543  0.679959  1
  Ti  Ti89  1  0.500371  0.938939  0.653007  1
  Ti  Ti90  1  1.000963  0.328295  0.624975  1
  Al  Al91  1  0.253450  0.139656  0.304782  1
  Al  Al92  1  0.253450  0.360289  0.360520  1
  Al  Al93  1  0.753450  0.747690  0.332210  1
  Al  Al94  1  0.753450  0.305706  0.305432  1
  Al  Al95  1  0.753450  0.525636  0.360657  1
  Al  Al96  1  0.253450  0.914485  0.332192  1
  Al  Al97  1  0.753450  0.970427  0.387273  1
  Al  Al98  1  0.753450  0.191563  0.443333  1
  Al  Al99  1  0.253450  0.581607  0.415611  1
  Al  Al100  1  0.253450  0.136580  0.387579  1
  Al  Al101  1  0.253450  0.357985  0.443671  1
  Al  Al102  1  0.753450  0.747527  0.415554  1
  Al  Al103  1  0.253450  0.803242  0.471062  1
  Al  Al104  1  0.253450  0.024415  0.526994  1
  Al  Al105  1  0.753450  0.413467  0.499064  1
  Al  Al106  1  0.753450  0.969238  0.471246  1
  Al  Al107  1  0.753450  0.190412  0.527178  1
  Al  Al108  1  0.253450  0.580186  0.499176  1
  Al  Al109  1  0.753450  0.635668  0.554569  1
  Al  Al110  1  0.753450  0.857073  0.610661  1
  Al  Al111  1  0.253450  0.246127  0.582686  1
  Al  Al112  1  0.253450  0.802091  0.554906  1
  Al  Al113  1  0.253450  0.023227  0.610967  1
  Al  Al114  1  0.753450  0.412046  0.582629  1
  Al  Al115  1  0.253450  0.468017  0.637583  1
  Al  Al116  1  0.253450  0.687947  0.692808  1
  Al  Al117  1  0.753450  0.079168  0.666048  1
  Al  Al118  1  0.753450  0.633365  0.637720  1
  Al  Al119  1  0.753450  0.853997  0.693457  1
  Al  Al120  1  0.253450  0.245963  0.666030  1
