# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95449060
_cell_length_b   24.89563035
_cell_length_c   49.31034437
_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   4854.58053258
_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  0.003546  0.653601  0.281764  1
  Ti  Ti2  1  0.503546  0.375946  0.317216  1
  Ti  Ti3  1  0.003546  0.450841  0.330245  1
  Ti  Ti4  1  0.003546  0.701236  0.330516  1
  Ti  Ti5  1  0.503546  0.126591  0.318393  1
  Ti  Ti6  1  0.003546  0.904074  0.279488  1
  Ti  Ti7  1  0.503546  0.975922  0.291308  1
  Ti  Ti8  1  0.503546  0.225591  0.292862  1
  Ti  Ti9  1  0.003546  0.600231  0.356170  1
  Ti  Ti10  1  0.503546  0.325387  0.394877  1
  Ti  Ti11  1  0.003546  0.399559  0.407486  1
  Ti  Ti12  1  0.003546  0.649523  0.407671  1
  Ti  Ti13  1  0.503546  0.075102  0.394904  1
  Ti  Ti14  1  0.003546  0.850803  0.356411  1
  Ti  Ti15  1  0.503546  0.925402  0.369394  1
  Ti  Ti16  1  0.503546  0.175461  0.369499  1
  Ti  Ti17  1  0.003546  0.549414  0.433241  1
  Ti  Ti18  1  0.503546  0.274221  0.472089  1
  Ti  Ti19  1  0.003546  0.348634  0.484808  1
  Ti  Ti20  1  0.003546  0.598404  0.484897  1
  Ti  Ti21  1  0.503546  0.023968  0.471982  1
  Ti  Ti22  1  0.003546  0.799395  0.433442  1
  Ti  Ti23  1  0.503546  0.873901  0.446248  1
  Ti  Ti24  1  0.503546  0.124193  0.446396  1
  Ti  Ti25  1  0.003546  0.498461  0.510449  1
  Ti  Ti26  1  0.503546  0.222963  0.549098  1
  Ti  Ti27  1  0.003546  0.297470  0.561905  1
  Ti  Ti28  1  0.003546  0.547450  0.562106  1
  Ti  Ti29  1  0.503546  0.972672  0.548951  1
  Ti  Ti30  1  0.003546  0.748231  0.510539  1
  Ti  Ti31  1  0.503546  0.822643  0.523258  1
  Ti  Ti32  1  0.503546  0.072896  0.523365  1
  Ti  Ti33  1  0.003546  0.447342  0.587675  1
  Ti  Ti34  1  0.503546  0.171463  0.625953  1
  Ti  Ti35  1  0.003546  0.246061  0.638936  1
  Ti  Ti36  1  0.003546  0.496633  0.639176  1
  Ti  Ti37  1  0.503546  0.921403  0.625848  1
  Ti  Ti38  1  0.003546  0.697306  0.587861  1
  Ti  Ti39  1  0.503546  0.771478  0.600469  1
  Ti  Ti40  1  0.503546  0.021762  0.600442  1
  Ti  Ti41  1  0.003546  0.395628  0.664831  1
  Ti  Ti42  1  0.503546  0.120942  0.704039  1
  Ti  Ti43  1  0.003546  0.192790  0.715859  1
  Ti  Ti44  1  0.003546  0.443264  0.713582  1
  Ti  Ti45  1  0.503546  0.871274  0.702484  1
  Ti  Ti46  1  0.003546  0.646024  0.665101  1
  Ti  Ti47  1  0.503546  0.720918  0.678131  1
  Ti  Ti48  1  0.503546  0.970274  0.676953  1
  Al  Al49  1  0.003546  0.401543  0.281113  1
  Al  Al50  1  0.003546  0.551341  0.304908  1
  Al  Al51  1  0.503546  0.525092  0.343260  1
  Al  Al52  1  0.503546  0.476183  0.292912  1
  Al  Al53  1  0.503546  0.624886  0.318243  1
  Al  Al54  1  0.503546  0.275926  0.343546  1
  Al  Al55  1  0.003546  0.301620  0.303833  1
  Al  Al56  1  0.503546  0.728521  0.292335  1
  Al  Al57  1  0.503546  0.876904  0.318341  1
  Al  Al58  1  0.503546  0.076901  0.269486  1
  Al  Al59  1  0.003546  0.050580  0.305053  1
  Al  Al60  1  0.003546  0.951689  0.330830  1
  Al  Al61  1  0.003546  0.151207  0.280483  1
  Al  Al62  1  0.003546  0.801919  0.304983  1
  Al  Al63  1  0.503546  0.830432  0.269342  1
  Al  Al64  1  0.003546  0.201738  0.331360  1
  Al  Al65  1  0.003546  0.350374  0.356008  1
  Al  Al66  1  0.003546  0.500118  0.381829  1
  Al  Al67  1  0.503546  0.474174  0.420280  1
  Al  Al68  1  0.503546  0.425235  0.368720  1
  Al  Al69  1  0.503546  0.574393  0.394640  1
  Al  Al70  1  0.503546  0.224632  0.420715  1
  Al  Al71  1  0.003546  0.250789  0.382260  1
  Al  Al72  1  0.503546  0.675672  0.369150  1
  Al  Al73  1  0.503546  0.824723  0.394901  1
  Al  Al74  1  0.503546  0.025771  0.343396  1
  Al  Al75  1  0.003546  0.999962  0.382090  1
  Al  Al76  1  0.003546  0.899914  0.407806  1
  Al  Al77  1  0.003546  0.100063  0.356431  1
  Al  Al78  1  0.003546  0.749887  0.381969  1
  Al  Al79  1  0.503546  0.776313  0.343543  1
  Al  Al80  1  0.003546  0.150299  0.408009  1
  Al  Al81  1  0.003546  0.299417  0.433475  1
  Al  Al82  1  0.003546  0.449259  0.459028  1
  Al  Al83  1  0.503546  0.423262  0.497570  1
  Al  Al84  1  0.503546  0.374548  0.446211  1
  Al  Al85  1  0.503546  0.523366  0.471761  1
  Al  Al86  1  0.503546  0.173329  0.497699  1
  Al  Al87  1  0.003546  0.199498  0.459299  1
  Al  Al88  1  0.503546  0.624484  0.446356  1
  Al  Al89  1  0.503546  0.773401  0.471941  1
  Al  Al90  1  0.503546  0.974867  0.420731  1
  Al  Al91  1  0.003546  0.948645  0.459071  1
  Al  Al92  1  0.003546  0.848644  0.484775  1
  Al  Al93  1  0.003546  0.049048  0.433384  1
  Al  Al94  1  0.003546  0.698584  0.459069  1
  Al  Al95  1  0.503546  0.724738  0.420594  1
  Al  Al96  1  0.003546  0.099132  0.484972  1
  Al  Al97  1  0.003546  0.248221  0.510571  1
  Al  Al98  1  0.003546  0.398280  0.536278  1
  Al  Al99  1  0.503546  0.372127  0.574752  1
  Al  Al100  1  0.503546  0.323463  0.523406  1
  Al  Al101  1  0.503546  0.472380  0.548990  1
  Al  Al102  1  0.503546  0.121997  0.574615  1
  Al  Al103  1  0.003546  0.148219  0.536276  1
  Al  Al104  1  0.503546  0.573498  0.523586  1
  Al  Al105  1  0.503546  0.722316  0.549136  1
  Al  Al106  1  0.503546  0.923536  0.497647  1
  Al  Al107  1  0.003546  0.897367  0.536047  1
  Al  Al108  1  0.003546  0.797448  0.561872  1
  Al  Al109  1  0.003546  0.997733  0.510374  1
  Al  Al110  1  0.003546  0.647605  0.536319  1
  Al  Al111  1  0.503546  0.673602  0.497777  1
  Al  Al112  1  0.003546  0.047817  0.561963  1
  Al  Al113  1  0.003546  0.196950  0.587541  1
  Al  Al114  1  0.003546  0.346977  0.613378  1
  Al  Al115  1  0.503546  0.320551  0.651804  1
  Al  Al116  1  0.503546  0.272141  0.600446  1
  Al  Al117  1  0.503546  0.421193  0.626197  1
  Al  Al118  1  0.503546  0.071094  0.651951  1
  Al  Al119  1  0.003546  0.096902  0.613257  1
  Al  Al120  1  0.503546  0.522471  0.600707  1
  Al  Al121  1  0.503546  0.671630  0.626627  1
  Al  Al122  1  0.503546  0.872232  0.574631  1
  Al  Al123  1  0.003546  0.846076  0.613087  1
  Al  Al124  1  0.003546  0.746490  0.639339  1
  Al  Al125  1  0.003546  0.946565  0.587338  1
  Al  Al126  1  0.003546  0.596747  0.613517  1
  Al  Al127  1  0.503546  0.622691  0.575067  1
  Al  Al128  1  0.003546  0.996801  0.638915  1
  Al  Al129  1  0.003546  0.145176  0.664517  1
  Al  Al130  1  0.003546  0.294945  0.690364  1
  Al  Al131  1  0.503546  0.266432  0.726004  1
  Al  Al132  1  0.503546  0.219961  0.677006  1
  Al  Al133  1  0.503546  0.368344  0.703012  1
  Al  Al134  1  0.503546  0.019964  0.725860  1
  Al  Al135  1  0.003546  0.046284  0.690294  1
  Al  Al136  1  0.503546  0.471979  0.677103  1
  Al  Al137  1  0.503546  0.620682  0.702434  1
  Al  Al138  1  0.503546  0.820939  0.651801  1
  Al  Al139  1  0.003546  0.795245  0.691513  1
  Al  Al140  1  0.003546  0.695321  0.714233  1
  Al  Al141  1  0.003546  0.895126  0.663987  1
  Al  Al142  1  0.003546  0.545523  0.690439  1
  Al  Al143  1  0.503546  0.571773  0.652086  1
  Al  Al144  1  0.003546  0.945657  0.714863  1
