# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95554573
_cell_length_b   26.44407356
_cell_length_c   49.94446925
_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   'Ti48 Al96'
_cell_volume   5224.22856206
_cell_formula_units_Z   48
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  0.003412  0.560061  0.295244  1
  Ti  Ti2  1  0.503412  0.293452  0.310418  1
  Ti  Ti3  1  0.003412  0.357878  0.327737  1
  Ti  Ti4  1  0.003412  0.591546  0.346245  1
  Ti  Ti5  1  0.503412  0.060061  0.295244  1
  Ti  Ti6  1  0.003412  0.793452  0.310418  1
  Ti  Ti7  1  0.503412  0.857878  0.327737  1
  Ti  Ti8  1  0.503412  0.091546  0.346245  1
  Ti  Ti9  1  0.003412  0.490820  0.364217  1
  Ti  Ti10  1  0.503412  0.224120  0.382091  1
  Ti  Ti11  1  0.003412  0.290229  0.400109  1
  Ti  Ti12  1  0.003412  0.523227  0.417964  1
  Ti  Ti13  1  0.503412  0.990820  0.364217  1
  Ti  Ti14  1  0.003412  0.724120  0.382091  1
  Ti  Ti15  1  0.503412  0.790229  0.400109  1
  Ti  Ti16  1  0.503412  0.023227  0.417964  1
  Ti  Ti17  1  0.003412  0.423119  0.435704  1
  Ti  Ti18  1  0.503412  0.156144  0.453799  1
  Ti  Ti19  1  0.003412  0.222248  0.471619  1
  Ti  Ti20  1  0.003412  0.455216  0.489608  1
  Ti  Ti21  1  0.503412  0.923119  0.435704  1
  Ti  Ti22  1  0.003412  0.656144  0.453799  1
  Ti  Ti23  1  0.503412  0.722248  0.471619  1
  Ti  Ti24  1  0.503412  0.955216  0.489608  1
  Ti  Ti25  1  0.003412  0.355275  0.507454  1
  Ti  Ti26  1  0.503412  0.088244  0.525442  1
  Ti  Ti27  1  0.003412  0.154348  0.543262  1
  Ti  Ti28  1  0.003412  0.387372  0.561358  1
  Ti  Ti29  1  0.503412  0.855275  0.507454  1
  Ti  Ti30  1  0.003412  0.588244  0.525442  1
  Ti  Ti31  1  0.503412  0.654348  0.543262  1
  Ti  Ti32  1  0.503412  0.887372  0.561358  1
  Ti  Ti33  1  0.003412  0.287264  0.579098  1
  Ti  Ti34  1  0.503412  0.020262  0.596953  1
  Ti  Ti35  1  0.003412  0.086371  0.614971  1
  Ti  Ti36  1  0.003412  0.319671  0.632845  1
  Ti  Ti37  1  0.503412  0.787264  0.579098  1
  Ti  Ti38  1  0.003412  0.520262  0.596953  1
  Ti  Ti39  1  0.503412  0.586371  0.614971  1
  Ti  Ti40  1  0.503412  0.819671  0.632845  1
  Ti  Ti41  1  0.003412  0.218946  0.650816  1
  Ti  Ti42  1  0.503412  0.952613  0.669325  1
  Ti  Ti43  1  0.003412  0.017039  0.686644  1
  Ti  Ti44  1  0.003412  0.250430  0.701817  1
  Ti  Ti45  1  0.503412  0.718946  0.650816  1
  Ti  Ti46  1  0.003412  0.452613  0.669325  1
  Ti  Ti47  1  0.503412  0.517039  0.686644  1
  Ti  Ti48  1  0.503412  0.750430  0.701817  1
  Al  Al49  1  0.003412  0.258471  0.346637  1
  Al  Al50  1  0.003412  0.458795  0.310818  1
  Al  Al51  1  0.503412  0.423934  0.346489  1
  Al  Al52  1  0.503412  0.392506  0.294574  1
  Al  Al53  1  0.503412  0.523600  0.328855  1
  Al  Al54  1  0.503412  0.191946  0.328357  1
  Al  Al55  1  0.003412  0.228255  0.295284  1
  Al  Al56  1  0.503412  0.627076  0.310841  1
  Al  Al57  1  0.503412  0.758471  0.346637  1
  Al  Al58  1  0.503412  0.958795  0.310818  1
  Al  Al59  1  0.003412  0.923934  0.346489  1
  Al  Al60  1  0.003412  0.892506  0.294574  1
  Al  Al61  1  0.003412  0.023600  0.328855  1
  Al  Al62  1  0.003412  0.691946  0.328357  1
  Al  Al63  1  0.503412  0.728255  0.295284  1
  Al  Al64  1  0.003412  0.127076  0.310841  1
  Al  Al65  1  0.003412  0.189795  0.417929  1
  Al  Al66  1  0.003412  0.390573  0.381902  1
  Al  Al67  1  0.503412  0.356439  0.417815  1
  Al  Al68  1  0.503412  0.324637  0.364208  1
  Al  Al69  1  0.503412  0.456612  0.399891  1
  Al  Al70  1  0.503412  0.123474  0.399978  1
  Al  Al71  1  0.003412  0.158126  0.364263  1
  Al  Al72  1  0.503412  0.557708  0.382195  1
  Al  Al73  1  0.503412  0.689795  0.417929  1
  Al  Al74  1  0.503412  0.890573  0.381902  1
  Al  Al75  1  0.003412  0.856439  0.417815  1
  Al  Al76  1  0.003412  0.824637  0.364208  1
  Al  Al77  1  0.003412  0.956612  0.399891  1
  Al  Al78  1  0.003412  0.623474  0.399978  1
  Al  Al79  1  0.503412  0.658126  0.364263  1
  Al  Al80  1  0.003412  0.057708  0.382195  1
  Al  Al81  1  0.003412  0.121861  0.489588  1
  Al  Al82  1  0.003412  0.322963  0.453827  1
  Al  Al83  1  0.503412  0.288509  0.489470  1
  Al  Al84  1  0.503412  0.256499  0.435840  1
  Al  Al85  1  0.503412  0.388732  0.471481  1
  Al  Al86  1  0.503412  0.055467  0.471645  1
  Al  Al87  1  0.003412  0.089927  0.435947  1
  Al  Al88  1  0.503412  0.489660  0.453893  1
  Al  Al89  1  0.503412  0.621861  0.489588  1
  Al  Al90  1  0.503412  0.822963  0.453827  1
  Al  Al91  1  0.003412  0.788509  0.489470  1
  Al  Al92  1  0.003412  0.756499  0.435840  1
  Al  Al93  1  0.003412  0.888732  0.471481  1
  Al  Al94  1  0.003412  0.555467  0.471645  1
  Al  Al95  1  0.503412  0.589927  0.435947  1
  Al  Al96  1  0.003412  0.989660  0.453893  1
  Al  Al97  1  0.003412  0.053992  0.561221  1
  Al  Al98  1  0.003412  0.255024  0.525417  1
  Al  Al99  1  0.503412  0.220564  0.561115  1
  Al  Al100  1  0.503412  0.188630  0.507473  1
  Al  Al101  1  0.503412  0.320831  0.543168  1
  Al  Al102  1  0.503412  0.987528  0.543235  1
  Al  Al103  1  0.003412  0.021982  0.507592  1
  Al  Al104  1  0.503412  0.421759  0.525580  1
  Al  Al105  1  0.503412  0.553992  0.561221  1
  Al  Al106  1  0.503412  0.755024  0.525417  1
  Al  Al107  1  0.003412  0.720564  0.561115  1
  Al  Al108  1  0.003412  0.688630  0.507473  1
  Al  Al109  1  0.003412  0.820831  0.543168  1
  Al  Al110  1  0.003412  0.487528  0.543235  1
  Al  Al111  1  0.503412  0.521982  0.507592  1
  Al  Al112  1  0.003412  0.921759  0.525580  1
  Al  Al113  1  0.003412  0.985854  0.632853  1
  Al  Al114  1  0.003412  0.187017  0.597083  1
  Al  Al115  1  0.503412  0.152365  0.632799  1
  Al  Al116  1  0.503412  0.120697  0.579133  1
  Al  Al117  1  0.503412  0.252783  0.614867  1
  Al  Al118  1  0.503412  0.919918  0.615160  1
  Al  Al119  1  0.003412  0.954052  0.579247  1
  Al  Al120  1  0.503412  0.353879  0.597171  1
  Al  Al121  1  0.503412  0.485854  0.632853  1
  Al  Al122  1  0.503412  0.687017  0.597083  1
  Al  Al123  1  0.003412  0.652365  0.632799  1
  Al  Al124  1  0.003412  0.620697  0.579133  1
  Al  Al125  1  0.003412  0.752783  0.614867  1
  Al  Al126  1  0.003412  0.419918  0.615160  1
  Al  Al127  1  0.503412  0.454052  0.579247  1
  Al  Al128  1  0.003412  0.853879  0.597171  1
  Al  Al129  1  0.003412  0.917985  0.702487  1
  Al  Al130  1  0.003412  0.118545  0.668704  1
  Al  Al131  1  0.503412  0.082236  0.701777  1
  Al  Al132  1  0.503412  0.052020  0.650424  1
  Al  Al133  1  0.503412  0.183415  0.686220  1
  Al  Al134  1  0.503412  0.851697  0.686243  1
  Al  Al135  1  0.003412  0.886557  0.650572  1
  Al  Al136  1  0.503412  0.286891  0.668207  1
  Al  Al137  1  0.503412  0.417985  0.702487  1
  Al  Al138  1  0.503412  0.618545  0.668704  1
  Al  Al139  1  0.003412  0.582236  0.701777  1
  Al  Al140  1  0.003412  0.552020  0.650424  1
  Al  Al141  1  0.003412  0.683415  0.686220  1
  Al  Al142  1  0.003412  0.351697  0.686243  1
  Al  Al143  1  0.503412  0.386557  0.650572  1
  Al  Al144  1  0.003412  0.786891  0.668207  1
