# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91921336
_cell_length_b   16.86698343
_cell_length_c   50.82658852
_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   'Ti36 Al72'
_cell_volume   3359.90722892
_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  0.503287  0.426769  0.420055  1
  Ti  Ti2  1  0.503287  0.257004  0.364547  1
  Ti  Ti3  1  0.503287  0.086176  0.308710  1
  Ti  Ti4  1  0.003287  0.508154  0.392370  1
  Ti  Ti5  1  0.003287  0.338628  0.336411  1
  Ti  Ti6  1  0.003287  0.167154  0.281618  1
  Ti  Ti7  1  0.003287  0.672260  0.336920  1
  Ti  Ti8  1  0.003287  0.501258  0.280348  1
  Ti  Ti9  1  0.003287  0.842013  0.392324  1
  Ti  Ti10  1  0.503287  0.753833  0.309391  1
  Ti  Ti11  1  0.503287  0.581720  0.254989  1
  Ti  Ti12  1  0.503287  0.923477  0.364312  1
  Ti  Ti13  1  0.503287  0.936525  0.587176  1
  Ti  Ti14  1  0.503287  0.766617  0.531571  1
  Ti  Ti15  1  0.503287  0.596683  0.475878  1
  Ti  Ti16  1  0.003287  0.018013  0.559466  1
  Ti  Ti17  1  0.003287  0.848115  0.503792  1
  Ti  Ti18  1  0.003287  0.678170  0.448192  1
  Ti  Ti19  1  0.003287  0.181663  0.503694  1
  Ti  Ti20  1  0.003287  0.011769  0.447953  1
  Ti  Ti21  1  0.003287  0.351510  0.559415  1
  Ti  Ti22  1  0.503287  0.263156  0.475946  1
  Ti  Ti23  1  0.503287  0.093233  0.420230  1
  Ti  Ti24  1  0.503287  0.432998  0.531613  1
  Ti  Ti25  1  0.503287  0.455440  0.751458  1
  Ti  Ti26  1  0.503287  0.276635  0.698973  1
  Ti  Ti27  1  0.503287  0.106441  0.643037  1
  Ti  Ti28  1  0.003287  0.529223  0.726420  1
  Ti  Ti29  1  0.003287  0.357341  0.671152  1
  Ti  Ti30  1  0.003287  0.187918  0.615192  1
  Ti  Ti31  1  0.003287  0.691576  0.670809  1
  Ti  Ti32  1  0.003287  0.521451  0.614988  1
  Ti  Ti33  1  0.003287  0.860908  0.726171  1
  Ti  Ti34  1  0.503287  0.772797  0.643112  1
  Ti  Ti35  1  0.503287  0.602919  0.587346  1
  Ti  Ti36  1  0.503287  0.943071  0.698387  1
  Al  Al37  1  0.503287  0.590239  0.364745  1
  Al  Al38  1  0.503287  0.419383  0.308054  1
  Al  Al39  1  0.503287  0.248191  0.256249  1
  Al  Al40  1  0.003287  0.505039  0.336550  1
  Al  Al41  1  0.003287  0.335077  0.281056  1
  Al  Al42  1  0.003287  0.675097  0.392554  1
  Al  Al43  1  0.503287  0.423657  0.364334  1
  Al  Al44  1  0.503287  0.253065  0.309315  1
  Al  Al45  1  0.503287  0.086124  0.255311  1
  Al  Al46  1  0.003287  0.341735  0.392162  1
  Al  Al47  1  0.003287  0.171427  0.336802  1
  Al  Al48  1  0.003287  0.001604  0.281104  1
  Al  Al49  1  0.003287  0.835007  0.281613  1
  Al  Al50  1  0.003287  0.175099  0.392401  1
  Al  Al51  1  0.003287  0.004944  0.336472  1
  Al  Al52  1  0.503287  0.746690  0.256116  1
  Al  Al53  1  0.503287  0.090108  0.364476  1
  Al  Al54  1  0.503287  0.920022  0.308498  1
  Al  Al55  1  0.003287  0.668532  0.281812  1
  Al  Al56  1  0.003287  0.008546  0.392316  1
  Al  Al57  1  0.003287  0.839000  0.336740  1
  Al  Al58  1  0.503287  0.585877  0.309681  1
  Al  Al59  1  0.503287  0.926707  0.420043  1
  Al  Al60  1  0.503287  0.756810  0.364749  1
  Al  Al61  1  0.503287  0.099847  0.531588  1
  Al  Al62  1  0.503287  0.929935  0.475859  1
  Al  Al63  1  0.503287  0.760161  0.420314  1
  Al  Al64  1  0.003287  0.014892  0.503712  1
  Al  Al65  1  0.003287  0.845021  0.448055  1
  Al  Al66  1  0.003287  0.184767  0.559449  1
  Al  Al67  1  0.503287  0.933310  0.531606  1
  Al  Al68  1  0.503287  0.763381  0.475990  1
  Al  Al69  1  0.503287  0.593385  0.420315  1
  Al  Al70  1  0.003287  0.851329  0.559378  1
  Al  Al71  1  0.003287  0.681410  0.503747  1
  Al  Al72  1  0.003287  0.511473  0.447975  1
  Al  Al73  1  0.003287  0.344985  0.448002  1
  Al  Al74  1  0.003287  0.684778  0.559468  1
  Al  Al75  1  0.003287  0.514818  0.503728  1
  Al  Al76  1  0.503287  0.260054  0.420224  1
  Al  Al77  1  0.503287  0.599809  0.531608  1
  Al  Al78  1  0.503287  0.429901  0.475846  1
  Al  Al79  1  0.003287  0.178420  0.448101  1
  Al  Al80  1  0.003287  0.518212  0.559444  1
  Al  Al81  1  0.003287  0.348304  0.503792  1
  Al  Al82  1  0.503287  0.096480  0.475827  1
  Al  Al83  1  0.503287  0.436229  0.587191  1
  Al  Al84  1  0.503287  0.266359  0.531551  1
  Al  Al85  1  0.503287  0.610627  0.698930  1
  Al  Al86  1  0.503287  0.438988  0.642739  1
  Al  Al87  1  0.503287  0.269757  0.587338  1
  Al  Al88  1  0.003287  0.524829  0.670546  1
  Al  Al89  1  0.003287  0.354573  0.615236  1
  Al  Al90  1  0.003287  0.694780  0.725322  1
  Al  Al91  1  0.503287  0.444204  0.697412  1
  Al  Al92  1  0.503287  0.272910  0.643236  1
  Al  Al93  1  0.503287  0.103171  0.587375  1
  Al  Al94  1  0.003287  0.360723  0.726857  1
  Al  Al95  1  0.003287  0.191199  0.670692  1
  Al  Al96  1  0.003287  0.021315  0.615057  1
  Al  Al97  1  0.003287  0.854567  0.615082  1
  Al  Al98  1  0.003287  0.194033  0.724633  1
  Al  Al99  1  0.003287  0.024850  0.670762  1
  Al  Al100  1  0.503287  0.769711  0.587325  1
  Al  Al101  1  0.503287  0.109592  0.698669  1
  Al  Al102  1  0.503287  0.939679  0.642821  1
  Al  Al103  1  0.003287  0.688111  0.615214  1
  Al  Al104  1  0.003287  0.027494  0.725754  1
  Al  Al105  1  0.003287  0.858309  0.670664  1
  Al  Al106  1  0.503287  0.606133  0.642971  1
  Al  Al107  1  0.503287  0.944262  0.751328  1
  Al  Al108  1  0.503287  0.776146  0.698737  1
