# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.75814866
_cell_length_b   12.44038592
_cell_length_c   49.73438730
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti72 Al144'
_cell_volume   7274.9426119
_cell_formula_units_Z   72
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  0.671396  0.923012  0.311302  1
  Ti  Ti2  1  0.671495  0.624456  0.336939  1
  Ti  Ti3  1  0.672479  0.220566  0.286163  1
  Ti  Ti4  1  0.834767  0.071688  0.298179  1
  Ti  Ti5  1  0.836507  0.772181  0.324258  1
  Ti  Ti6  1  0.834117  0.365064  0.274771  1
  Ti  Ti7  1  0.173239  0.071688  0.298179  1
  Ti  Ti8  1  0.171499  0.772181  0.324258  1
  Ti  Ti9  1  0.173890  0.365064  0.274771  1
  Ti  Ti10  1  0.336610  0.923012  0.311302  1
  Ti  Ti11  1  0.336511  0.624456  0.336939  1
  Ti  Ti12  1  0.335528  0.220566  0.286163  1
  Ti  Ti13  1  0.671247  0.026797  0.388680  1
  Ti  Ti14  1  0.671228  0.728681  0.414160  1
  Ti  Ti15  1  0.671124  0.325587  0.362886  1
  Ti  Ti16  1  0.837227  0.175412  0.376025  1
  Ti  Ti17  1  0.836840  0.877594  0.401360  1
  Ti  Ti18  1  0.836529  0.475065  0.349460  1
  Ti  Ti19  1  0.170779  0.175412  0.376025  1
  Ti  Ti20  1  0.171167  0.877594  0.401360  1
  Ti  Ti21  1  0.171477  0.475065  0.349460  1
  Ti  Ti22  1  0.336759  0.026797  0.388680  1
  Ti  Ti23  1  0.336779  0.728681  0.414160  1
  Ti  Ti24  1  0.336883  0.325587  0.362886  1
  Ti  Ti25  1  0.671129  0.131856  0.465697  1
  Ti  Ti26  1  0.671190  0.833461  0.491378  1
  Ti  Ti27  1  0.671316  0.430396  0.439871  1
  Ti  Ti28  1  0.836772  0.281142  0.452764  1
  Ti  Ti29  1  0.836882  0.982535  0.478601  1
  Ti  Ti30  1  0.837057  0.579448  0.427023  1
  Ti  Ti31  1  0.171235  0.281142  0.452764  1
  Ti  Ti32  1  0.171124  0.982535  0.478601  1
  Ti  Ti33  1  0.170949  0.579448  0.427023  1
  Ti  Ti34  1  0.336877  0.131856  0.465697  1
  Ti  Ti35  1  0.336816  0.833461  0.491378  1
  Ti  Ti36  1  0.336691  0.430396  0.439871  1
  Ti  Ti37  1  0.671235  0.236698  0.542793  1
  Ti  Ti38  1  0.670949  0.938391  0.568534  1
  Ti  Ti39  1  0.671124  0.535304  0.516955  1
  Ti  Ti40  1  0.836877  0.385984  0.529860  1
  Ti  Ti41  1  0.836691  0.087444  0.555685  1
  Ti  Ti42  1  0.836816  0.684379  0.504178  1
  Ti  Ti43  1  0.171129  0.385984  0.529860  1
  Ti  Ti44  1  0.171316  0.087444  0.555685  1
  Ti  Ti45  1  0.171190  0.684379  0.504178  1
  Ti  Ti46  1  0.336772  0.236698  0.542793  1
  Ti  Ti47  1  0.337057  0.938391  0.568534  1
  Ti  Ti48  1  0.336882  0.535304  0.516955  1
  Ti  Ti49  1  0.670779  0.342428  0.619532  1
  Ti  Ti50  1  0.671477  0.042775  0.646096  1
  Ti  Ti51  1  0.671167  0.640245  0.594197  1
  Ti  Ti52  1  0.836759  0.491042  0.606876  1
  Ti  Ti53  1  0.836883  0.192252  0.632671  1
  Ti  Ti54  1  0.836779  0.789158  0.581396  1
  Ti  Ti55  1  0.171247  0.491042  0.606876  1
  Ti  Ti56  1  0.171124  0.192252  0.632671  1
  Ti  Ti57  1  0.171228  0.789158  0.581396  1
  Ti  Ti58  1  0.337227  0.342428  0.619532  1
  Ti  Ti59  1  0.336529  0.042775  0.646096  1
  Ti  Ti60  1  0.336840  0.640245  0.594197  1
  Ti  Ti61  1  0.673239  0.446151  0.697377  1
  Ti  Ti62  1  0.673890  0.152776  0.720786  1
  Ti  Ti63  1  0.671499  0.745658  0.671298  1
  Ti  Ti64  1  0.836610  0.594828  0.684254  1
  Ti  Ti65  1  0.835528  0.297273  0.709393  1
  Ti  Ti66  1  0.836511  0.893383  0.658618  1
  Ti  Ti67  1  0.171396  0.594828  0.684254  1
  Ti  Ti68  1  0.172479  0.297273  0.709393  1
  Ti  Ti69  1  0.171495  0.893383  0.658618  1
  Ti  Ti70  1  0.334767  0.446151  0.697377  1
  Ti  Ti71  1  0.334117  0.152776  0.720786  1
  Ti  Ti72  1  0.336507  0.745658  0.671298  1
  Al  Al73  1  0.004003  0.923299  0.311566  1
  Al  Al74  1  0.004003  0.623575  0.336940  1
  Al  Al75  1  0.004003  0.217683  0.285738  1
  Al  Al76  1  0.004003  0.122392  0.337109  1
  Al  Al77  1  0.004003  0.721862  0.287503  1
  Al  Al78  1  0.004003  0.423326  0.311304  1
  Al  Al79  1  0.838109  0.871460  0.275367  1
  Al  Al80  1  0.835750  0.571164  0.298299  1
  Al  Al81  1  0.838519  0.271080  0.325249  1
  Al  Al82  1  0.670408  0.123348  0.337429  1
  Al  Al83  1  0.670307  0.722128  0.286898  1
  Al  Al84  1  0.668368  0.423023  0.311877  1
  Al  Al85  1  0.504003  0.071169  0.297612  1
  Al  Al86  1  0.504003  0.773858  0.324949  1
  Al  Al87  1  0.504003  0.369327  0.276131  1
  Al  Al88  1  0.504003  0.870641  0.275827  1
  Al  Al89  1  0.504003  0.574002  0.299268  1
  Al  Al90  1  0.504003  0.270854  0.324918  1
  Al  Al91  1  0.337598  0.123348  0.337429  1
  Al  Al92  1  0.337700  0.722128  0.286898  1
  Al  Al93  1  0.339639  0.423023  0.311877  1
  Al  Al94  1  0.169898  0.871460  0.275367  1
  Al  Al95  1  0.172256  0.571164  0.298299  1
  Al  Al96  1  0.169488  0.271080  0.325249  1
  Al  Al97  1  0.004003  0.026336  0.388621  1
  Al  Al98  1  0.004003  0.728557  0.414157  1
  Al  Al99  1  0.004003  0.325732  0.362880  1
  Al  Al100  1  0.004003  0.228673  0.414364  1
  Al  Al101  1  0.004003  0.825292  0.362672  1
  Al  Al102  1  0.004003  0.526891  0.388268  1
  Al  Al103  1  0.837328  0.974470  0.349926  1
  Al  Al104  1  0.837610  0.675990  0.375609  1
  Al  Al105  1  0.837580  0.378159  0.401221  1
  Al  Al106  1  0.670481  0.228651  0.414292  1
  Al  Al107  1  0.670711  0.825798  0.362746  1
  Al  Al108  1  0.671045  0.527273  0.388392  1
  Al  Al109  1  0.504003  0.176218  0.375954  1
  Al  Al110  1  0.504003  0.877713  0.401367  1
  Al  Al111  1  0.504003  0.475359  0.350123  1
  Al  Al112  1  0.504003  0.975263  0.349962  1
  Al  Al113  1  0.504003  0.676120  0.375616  1
  Al  Al114  1  0.504003  0.378190  0.401391  1
  Al  Al115  1  0.337525  0.228651  0.414292  1
  Al  Al116  1  0.337296  0.825798  0.362746  1
  Al  Al117  1  0.336961  0.527273  0.388392  1
  Al  Al118  1  0.170679  0.974470  0.349926  1
  Al  Al119  1  0.170397  0.675990  0.375609  1
  Al  Al120  1  0.170426  0.378159  0.401221  1
  Al  Al121  1  0.004003  0.131879  0.465723  1
  Al  Al122  1  0.004003  0.833444  0.491401  1
  Al  Al123  1  0.004003  0.430227  0.439872  1
  Al  Al124  1  0.004003  0.333506  0.491314  1
  Al  Al125  1  0.004003  0.929918  0.440001  1
  Al  Al126  1  0.004003  0.631965  0.465614  1
  Al  Al127  1  0.837579  0.079001  0.427267  1
  Al  Al128  1  0.837445  0.781035  0.452778  1
  Al  Al129  1  0.837528  0.482771  0.478448  1
  Al  Al130  1  0.670543  0.333556  0.491331  1
  Al  Al131  1  0.670637  0.930065  0.440009  1
  Al  Al132  1  0.670628  0.632001  0.465566  1
  Al  Al133  1  0.504003  0.281199  0.452799  1
  Al  Al134  1  0.504003  0.982626  0.478550  1
  Al  Al135  1  0.504003  0.579505  0.427003  1
  Al  Al136  1  0.504003  0.079217  0.427194  1
  Al  Al137  1  0.504003  0.781054  0.452766  1
  Al  Al138  1  0.504003  0.482800  0.478405  1
  Al  Al139  1  0.337464  0.333556  0.491331  1
  Al  Al140  1  0.337370  0.930065  0.440009  1
  Al  Al141  1  0.337378  0.632001  0.465566  1
  Al  Al142  1  0.170427  0.079001  0.427267  1
  Al  Al143  1  0.170561  0.781035  0.452778  1
  Al  Al144  1  0.170479  0.482771  0.478448  1
  Al  Al145  1  0.004003  0.236640  0.542758  1
  Al  Al146  1  0.004003  0.938335  0.568553  1
  Al  Al147  1  0.004003  0.535213  0.517007  1
  Al  Al148  1  0.004003  0.438622  0.568362  1
  Al  Al149  1  0.004003  0.035040  0.517151  1
  Al  Al150  1  0.004003  0.736785  0.542790  1
  Al  Al151  1  0.837464  0.184283  0.504226  1
  Al  Al152  1  0.837378  0.885839  0.529991  1
  Al  Al153  1  0.837370  0.587775  0.555548  1
  Al  Al154  1  0.670427  0.438839  0.568289  1
  Al  Al155  1  0.670479  0.035069  0.517108  1
  Al  Al156  1  0.670561  0.736805  0.542778  1
  Al  Al157  1  0.504003  0.385961  0.529833  1
  Al  Al158  1  0.504003  0.087612  0.555685  1
  Al  Al159  1  0.504003  0.684396  0.504155  1
  Al  Al160  1  0.504003  0.184333  0.504243  1
  Al  Al161  1  0.504003  0.885874  0.529943  1
  Al  Al162  1  0.504003  0.587921  0.555555  1
  Al  Al163  1  0.337579  0.438839  0.568289  1
  Al  Al164  1  0.337528  0.035069  0.517108  1
  Al  Al165  1  0.337445  0.736805  0.542778  1
  Al  Al166  1  0.170543  0.184283  0.504226  1
  Al  Al167  1  0.170628  0.885839  0.529991  1
  Al  Al168  1  0.170637  0.587775  0.555548  1
  Al  Al169  1  0.004003  0.341622  0.619602  1
  Al  Al170  1  0.004003  0.042480  0.645433  1
  Al  Al171  1  0.004003  0.640127  0.594189  1
  Al  Al172  1  0.004003  0.542576  0.645594  1
  Al  Al173  1  0.004003  0.139650  0.594165  1
  Al  Al174  1  0.004003  0.841719  0.619940  1
  Al  Al175  1  0.837525  0.289189  0.581265  1
  Al  Al176  1  0.836961  0.990566  0.607164  1
  Al  Al177  1  0.837296  0.692042  0.632810  1
  Al  Al178  1  0.670679  0.543370  0.645630  1
  Al  Al179  1  0.670426  0.139680  0.594335  1
  Al  Al180  1  0.670397  0.841849  0.619947  1
  Al  Al181  1  0.504003  0.491504  0.606936  1
  Al  Al182  1  0.504003  0.192107  0.632676  1
  Al  Al183  1  0.504003  0.789283  0.581400  1
  Al  Al184  1  0.504003  0.289167  0.581192  1
  Al  Al185  1  0.504003  0.990948  0.607288  1
  Al  Al186  1  0.504003  0.692547  0.632884  1
  Al  Al187  1  0.337328  0.543370  0.645630  1
  Al  Al188  1  0.337580  0.139680  0.594335  1
  Al  Al189  1  0.337610  0.841849  0.619947  1
  Al  Al190  1  0.170481  0.289189  0.581265  1
  Al  Al191  1  0.171045  0.990566  0.607164  1
  Al  Al192  1  0.170711  0.692042  0.632810  1
  Al  Al193  1  0.004003  0.446671  0.697944  1
  Al  Al194  1  0.004003  0.148512  0.719426  1
  Al  Al195  1  0.004003  0.743982  0.670607  1
  Al  Al196  1  0.004003  0.647199  0.719730  1
  Al  Al197  1  0.004003  0.246985  0.670638  1
  Al  Al198  1  0.004003  0.943838  0.696288  1
  Al  Al199  1  0.837598  0.394492  0.658128  1
  Al  Al200  1  0.839639  0.094817  0.683680  1
  Al  Al201  1  0.837700  0.795712  0.708658  1
  Al  Al202  1  0.669898  0.646379  0.720189  1
  Al  Al203  1  0.669488  0.246759  0.670308  1
  Al  Al204  1  0.672256  0.946676  0.697258  1
  Al  Al205  1  0.504003  0.594540  0.683990  1
  Al  Al206  1  0.504003  0.300156  0.709819  1
  Al  Al207  1  0.504003  0.894265  0.658616  1
  Al  Al208  1  0.504003  0.395447  0.658448  1
  Al  Al209  1  0.504003  0.094514  0.684252  1
  Al  Al210  1  0.504003  0.795978  0.708053  1
  Al  Al211  1  0.338109  0.646379  0.720189  1
  Al  Al212  1  0.338519  0.246759  0.670308  1
  Al  Al213  1  0.335750  0.946676  0.697258  1
  Al  Al214  1  0.170408  0.394492  0.658128  1
  Al  Al215  1  0.168368  0.094817  0.683680  1
  Al  Al216  1  0.170307  0.795712  0.708658  1
