# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.14100857
_cell_length_b   8.82419779
_cell_length_c   48.07400371
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.41760661
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti48 Al96'
_cell_volume   5216.8548364
_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  0.298714  0.794014  0.317365  1
  Ti  Ti2  1  0.256489  0.433454  0.353241  1
  Ti  Ti3  1  0.469893  0.857171  0.311546  1
  Ti  Ti4  1  0.429296  0.492856  0.347225  1
  Ti  Ti5  1  0.777590  0.617030  0.335104  1
  Ti  Ti6  1  0.823367  0.971349  0.300853  1
  Ti  Ti7  1  0.992408  0.037278  0.295007  1
  Ti  Ti8  1  0.949436  0.675766  0.328579  1
  Ti  Ti9  1  0.214599  0.071123  0.389035  1
  Ti  Ti10  1  0.171410  0.708492  0.424814  1
  Ti  Ti11  1  0.387197  0.132135  0.382523  1
  Ti  Ti12  1  0.344528  0.768913  0.418890  1
  Ti  Ti13  1  0.692638  0.889173  0.407120  1
  Ti  Ti14  1  0.735145  0.251997  0.370677  1
  Ti  Ti15  1  0.907323  0.313910  0.364293  1
  Ti  Ti16  1  0.865724  0.949891  0.401238  1
  Ti  Ti17  1  0.129439  0.345452  0.460605  1
  Ti  Ti18  1  0.087191  0.983337  0.496425  1
  Ti  Ti19  1  0.302224  0.406584  0.454695  1
  Ti  Ti20  1  0.260189  0.044081  0.490389  1
  Ti  Ti21  1  0.608282  0.164488  0.478531  1
  Ti  Ti22  1  0.650583  0.527207  0.442673  1
  Ti  Ti23  1  0.823471  0.587852  0.436728  1
  Ti  Ti24  1  0.781139  0.225376  0.472426  1
  Ti  Ti25  1  0.044755  0.620510  0.532501  1
  Ti  Ti26  1  1.002376  0.258133  0.568170  1
  Ti  Ti27  1  0.217801  0.681417  0.526432  1
  Ti  Ti28  1  0.175261  0.318556  0.562269  1
  Ti  Ti29  1  0.523826  0.439329  0.550215  1
  Ti  Ti30  1  0.565887  0.801849  0.514576  1
  Ti  Ti31  1  0.738650  0.862566  0.508488  1
  Ti  Ti32  1  0.696577  0.500548  0.544308  1
  Ti  Ti33  1  0.960167  0.896283  0.603459  1
  Ti  Ti34  1  0.918550  0.532518  0.640761  1
  Ti  Ti35  1  0.133204  0.956717  0.597565  1
  Ti  Ti36  1  0.090845  0.594046  0.634180  1
  Ti  Ti37  1  0.439356  0.713821  0.622640  1
  Ti  Ti38  1  0.481570  0.077024  0.586097  1
  Ti  Ti39  1  0.654607  0.137344  0.580146  1
  Ti  Ti40  1  0.611549  0.774430  0.616304  1
  Ti  Ti41  1  0.876894  0.169464  0.676291  1
  Ti  Ti42  1  0.838046  0.807122  0.709292  1
  Ti  Ti43  1  0.048483  0.229323  0.670442  1
  Ti  Ti44  1  0.003340  0.872453  0.703702  1
  Ti  Ti45  1  0.353194  0.990885  0.692892  1
  Ti  Ti46  1  0.396856  0.351911  0.657443  1
  Ti  Ti47  1  0.569329  0.412316  0.651563  1
  Ti  Ti48  1  0.526951  0.049965  0.687549  1
  Al  Al49  1  0.602577  0.556694  0.342033  1
  Al  Al50  1  0.645398  0.918791  0.306452  1
  Al  Al51  1  0.663824  0.605960  0.290630  1
  Al  Al52  1  0.624655  0.236555  0.323087  1
  Al  Al53  1  0.492997  0.540885  0.295694  1
  Al  Al54  1  0.449400  0.176374  0.328648  1
  Al  Al55  1  0.277045  0.115683  0.335312  1
  Al  Al56  1  0.318787  0.479627  0.301216  1
  Al  Al57  1  0.165184  0.099453  0.291107  1
  Al  Al58  1  0.124854  0.733046  0.322815  1
  Al  Al59  1  0.103607  0.053985  0.342034  1
  Al  Al60  1  0.144913  0.418206  0.307144  1
  Al  Al61  1  0.968581  0.360630  0.310855  1
  Al  Al62  1  0.931183  0.991488  0.348211  1
  Al  Al63  1  0.796007  0.298274  0.316992  1
  Al  Al64  1  0.755347  0.933673  0.353744  1
  Al  Al65  1  0.518282  0.829720  0.412775  1
  Al  Al66  1  0.561534  0.190774  0.376756  1
  Al  Al67  1  0.581881  0.873563  0.359137  1
  Al  Al68  1  0.539958  0.509832  0.394998  1
  Al  Al69  1  0.408266  0.811856  0.365188  1
  Al  Al70  1  0.366424  0.449662  0.400985  1
  Al  Al71  1  0.192479  0.389960  0.406879  1
  Al  Al72  1  0.234485  0.752346  0.371118  1
  Al  Al73  1  0.081723  0.373398  0.359064  1
  Al  Al74  1  0.039477  0.012143  0.395099  1
  Al  Al75  1  0.018327  0.329511  0.412609  1
  Al  Al76  1  0.060816  0.690937  0.376916  1
  Al  Al77  1  0.887743  0.631048  0.382913  1
  Al  Al78  1  0.844944  0.269233  0.418499  1
  Al  Al79  1  0.713916  0.571109  0.388872  1
  Al  Al80  1  0.670999  0.209020  0.424673  1
  Al  Al81  1  0.434283  0.104194  0.484575  1
  Al  Al82  1  0.476476  0.466764  0.448741  1
  Al  Al83  1  0.497350  0.148285  0.430679  1
  Al  Al84  1  0.455424  0.785406  0.466646  1
  Al  Al85  1  0.324502  0.087451  0.436629  1
  Al  Al86  1  0.281677  0.724713  0.472621  1
  Al  Al87  1  0.107674  0.664760  0.478654  1
  Al  Al88  1  0.150030  0.027615  0.442674  1
  Al  Al89  1  0.997760  0.647502  0.430840  1
  Al  Al90  1  0.955251  0.285504  0.466516  1
  Al  Al91  1  0.934178  0.603967  0.484611  1
  Al  Al92  1  0.976483  0.966884  0.448755  1
  Al  Al93  1  0.802858  0.905741  0.454825  1
  Al  Al94  1  0.760493  0.543532  0.490505  1
  Al  Al95  1  0.628593  0.846142  0.460751  1
  Al  Al96  1  0.586719  0.483655  0.496472  1
  Al  Al97  1  0.349503  0.379042  0.556210  1
  Al  Al98  1  0.391799  0.741794  0.520401  1
  Al  Al99  1  0.412995  0.422940  0.502471  1
  Al  Al100  1  0.370661  0.060460  0.538332  1
  Al  Al101  1  0.239251  0.362315  0.508470  1
  Al  Al102  1  0.197383  0.999853  0.544110  1
  Al  Al103  1  0.022851  0.940350  0.549964  1
  Al  Al104  1  0.065436  0.302418  0.514395  1
  Al  Al105  1  0.912921  0.922885  0.502438  1
  Al  Al106  1  0.870650  0.560494  0.538400  1
  Al  Al107  1  0.849241  0.878869  0.556145  1
  Al  Al108  1  0.891718  0.242075  0.520280  1
  Al  Al109  1  0.718371  0.181069  0.526295  1
  Al  Al110  1  0.675892  0.818101  0.562392  1
  Al  Al111  1  0.544361  0.121155  0.532349  1
  Al  Al112  1  0.501914  0.758293  0.568451  1
  Al  Al113  1  0.264706  0.654960  0.627972  1
  Al  Al114  1  0.307847  0.015766  0.592107  1
  Al  Al115  1  0.329018  0.697702  0.574289  1
  Al  Al116  1  0.285646  0.335635  0.609930  1
  Al  Al117  1  0.155059  0.636622  0.580207  1
  Al  Al118  1  0.111577  0.274912  0.616133  1
  Al  Al119  1  0.939011  0.214802  0.622145  1
  Al  Al120  1  0.980861  0.576650  0.586447  1
  Al  Al121  1  0.828082  0.198809  0.574077  1
  Al  Al122  1  0.786194  0.833869  0.610020  1
  Al  Al123  1  0.765325  0.155152  0.627925  1
  Al  Al124  1  0.807636  0.516537  0.592390  1
  Al  Al125  1  0.633488  0.456167  0.598014  1
  Al  Al126  1  0.591993  0.092745  0.633856  1
  Al  Al127  1  0.459506  0.396528  0.603863  1
  Al  Al128  1  0.417283  0.034187  0.639599  1
  Al  Al129  1  0.180157  0.926613  0.697683  1
  Al  Al130  1  0.222014  0.290601  0.663258  1
  Al  Al131  1  0.243241  0.972929  0.645411  1
  Al  Al132  1  0.202162  0.610526  0.681442  1
  Al  Al133  1  0.070477  0.912831  0.650892  1
  Al  Al134  1  0.032808  0.543546  0.687903  1
  Al  Al135  1  0.854925  0.487958  0.693429  1
  Al  Al136  1  0.894999  0.854715  0.656270  1
  Al  Al137  1  0.744642  0.470966  0.645642  1
  Al  Al138  1  0.701180  0.111507  0.681815  1
  Al  Al139  1  0.681695  0.423958  0.697252  1
  Al  Al140  1  0.721624  0.788874  0.663928  1
  Al  Al141  1  0.549350  0.729305  0.670363  1
  Al  Al142  1  0.506598  0.365029  0.703477  1
  Al  Al143  1  0.376289  0.668826  0.676129  1
  Al  Al144  1  0.332469  0.304957  0.708538  1
