# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.41618839
_cell_length_b   8.92834661
_cell_length_c   47.57129144
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.00778214
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti48 Al96'
_cell_volume   5222.34234469
_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  0.330852  0.261552  0.298630  1
  Ti  Ti2  1  0.288720  0.672131  0.331466  1
  Ti  Ti3  1  0.439352  0.142945  0.344270  1
  Ti  Ti4  1  0.483018  0.733117  0.308965  1
  Ti  Ti5  1  0.830719  0.261870  0.298471  1
  Ti  Ti6  1  0.790292  0.671424  0.332221  1
  Ti  Ti7  1  0.939834  0.143454  0.344467  1
  Ti  Ti8  1  0.982626  0.732502  0.308875  1
  Ti  Ti9  1  0.246285  0.084643  0.367260  1
  Ti  Ti10  1  0.205761  0.495437  0.404166  1
  Ti  Ti11  1  0.357776  0.965290  0.415726  1
  Ti  Ti12  1  0.399624  0.554398  0.379642  1
  Ti  Ti13  1  0.746601  0.085112  0.367607  1
  Ti  Ti14  1  0.705771  0.495064  0.404165  1
  Ti  Ti15  1  0.858091  0.965393  0.415834  1
  Ti  Ti16  1  0.899996  0.553960  0.379839  1
  Ti  Ti17  1  0.164940  0.905157  0.439579  1
  Ti  Ti18  1  0.123528  0.315843  0.475434  1
  Ti  Ti19  1  0.275759  0.785878  0.487383  1
  Ti  Ti20  1  0.316661  0.375512  0.451661  1
  Ti  Ti21  1  0.664817  0.905292  0.439642  1
  Ti  Ti22  1  0.623355  0.315934  0.475412  1
  Ti  Ti23  1  0.775814  0.785855  0.487441  1
  Ti  Ti24  1  0.816785  0.375468  0.451719  1
  Ti  Ti25  1  0.082094  0.726631  0.511387  1
  Ti  Ti26  1  0.041192  0.136997  0.547110  1
  Ti  Ti27  1  0.192913  0.607352  0.559191  1
  Ti  Ti28  1  0.234324  0.196667  0.523337  1
  Ti  Ti29  1  0.582038  0.726654  0.511329  1
  Ti  Ti30  1  0.541067  0.137042  0.547051  1
  Ti  Ti31  1  0.693035  0.607218  0.559128  1
  Ti  Ti32  1  0.734497  0.196575  0.523358  1
  Ti  Ti33  1  1.000076  0.547219  0.583044  1
  Ti  Ti34  1  0.958228  0.958112  0.619128  1
  Ti  Ti35  1  0.111567  0.427866  0.631511  1
  Ti  Ti36  1  0.152091  0.017072  0.594604  1
  Ti  Ti37  1  0.499761  0.547116  0.582936  1
  Ti  Ti38  1  0.457856  0.958550  0.618931  1
  Ti  Ti39  1  0.611251  0.427397  0.631163  1
  Ti  Ti40  1  0.652081  0.017446  0.594605  1
  Ti  Ti41  1  0.918500  0.369565  0.654500  1
  Ti  Ti42  1  0.874834  0.779393  0.689805  1
  Ti  Ti43  1  0.027000  0.250957  0.700140  1
  Ti  Ti44  1  0.069132  0.840378  0.667304  1
  Ti  Ti45  1  0.418018  0.369056  0.654303  1
  Ti  Ti46  1  0.375226  0.780008  0.689895  1
  Ti  Ti47  1  0.527134  0.250640  0.700299  1
  Ti  Ti48  1  0.567560  0.841085  0.666549  1
  Al  Al49  1  0.632951  0.202723  0.319802  1
  Al  Al50  1  0.676100  0.793706  0.287530  1
  Al  Al51  1  0.658498  0.500166  0.303242  1
  Al  Al52  1  0.614417  0.907805  0.339047  1
  Al  Al53  1  0.463238  0.438793  0.326078  1
  Al  Al54  1  0.502526  0.026244  0.292783  1
  Al  Al55  1  0.266037  0.380141  0.350830  1
  Al  Al56  1  0.307004  0.966337  0.313844  1
  Al  Al57  1  0.132449  0.203893  0.319692  1
  Al  Al58  1  0.094740  0.614908  0.356491  1
  Al  Al59  1  0.157528  0.498681  0.303907  1
  Al  Al60  1  0.114985  0.907638  0.338019  1
  Al  Al61  1  0.962803  0.438421  0.326101  1
  Al  Al62  1  0.999945  0.026315  0.293030  1
  Al  Al63  1  0.765913  0.379944  0.350785  1
  Al  Al64  1  0.807109  0.967290  0.314268  1
  Al  Al65  1  0.552653  0.025051  0.391978  1
  Al  Al66  1  0.595042  0.614421  0.356441  1
  Al  Al67  1  0.572860  0.319308  0.373848  1
  Al  Al68  1  0.531840  0.730162  0.409810  1
  Al  Al69  1  0.378832  0.259564  0.397893  1
  Al  Al70  1  0.419867  0.848967  0.362184  1
  Al  Al71  1  0.184521  0.200077  0.421490  1
  Al  Al72  1  0.226358  0.789613  0.385633  1
  Al  Al73  1  0.053142  0.024209  0.391858  1
  Al  Al74  1  0.011165  0.435024  0.427740  1
  Al  Al75  1  0.073287  0.319470  0.373868  1
  Al  Al76  1  0.031893  0.730165  0.409881  1
  Al  Al77  1  0.879312  0.259587  0.398046  1
  Al  Al78  1  0.920476  0.849357  0.362301  1
  Al  Al79  1  0.684493  0.200151  0.421608  1
  Al  Al80  1  0.726617  0.789584  0.385888  1
  Al  Al81  1  0.470124  0.845962  0.463505  1
  Al  Al82  1  0.510877  0.435080  0.427625  1
  Al  Al83  1  0.490662  0.140429  0.445609  1
  Al  Al84  1  0.449515  0.550933  0.481450  1
  Al  Al85  1  0.296931  0.080614  0.469566  1
  Al  Al86  1  0.338626  0.670082  0.433655  1
  Al  Al87  1  0.102229  0.021271  0.493315  1
  Al  Al88  1  0.143108  0.611047  0.457655  1
  Al  Al89  1  0.970289  0.845918  0.463575  1
  Al  Al90  1  0.929026  0.256212  0.499406  1
  Al  Al91  1  0.990936  0.140379  0.445641  1
  Al  Al92  1  0.949606  0.550876  0.481516  1
  Al  Al93  1  0.796977  0.080628  0.469622  1
  Al  Al94  1  0.838579  0.670074  0.433743  1
  Al  Al95  1  0.602215  0.021365  0.493317  1
  Al  Al96  1  0.643115  0.611029  0.457626  1
  Al  Al97  1  0.387563  0.666592  0.535195  1
  Al  Al98  1  0.428827  0.256297  0.499364  1
  Al  Al99  1  0.408247  0.961633  0.517254  1
  Al  Al100  1  0.366916  0.372131  0.553129  1
  Al  Al101  1  0.214744  0.901463  0.541115  1
  Al  Al102  1  0.255623  0.491238  0.505455  1
  Al  Al103  1  0.019227  0.842427  0.565115  1
  Al  Al104  1  0.060921  0.431896  0.529204  1
  Al  Al105  1  0.887729  0.666548  0.535265  1
  Al  Al106  1  0.846975  0.077430  0.571145  1
  Al  Al107  1  0.908337  0.961577  0.517320  1
  Al  Al108  1  0.867190  0.372080  0.553161  1
  Al  Al109  1  0.714738  0.901481  0.541144  1
  Al  Al110  1  0.755637  0.491145  0.505453  1
  Al  Al111  1  0.519273  0.842436  0.565027  1
  Al  Al112  1  0.560875  0.431882  0.529148  1
  Al  Al113  1  0.304710  0.488300  0.606912  1
  Al  Al114  1  0.346687  0.077486  0.571030  1
  Al  Al115  1  0.325960  0.782345  0.588889  1
  Al  Al116  1  0.284565  0.193039  0.624902  1
  Al  Al117  1  0.131495  0.722897  0.613137  1
  Al  Al118  1  0.173332  0.312432  0.577280  1
  Al  Al119  1  0.937985  0.663543  0.636587  1
  Al  Al120  1  0.979020  0.252945  0.600877  1
  Al  Al121  1  0.805199  0.487458  0.606792  1
  Al  Al122  1  0.762811  0.898088  0.642329  1
  Al  Al123  1  0.826012  0.782348  0.588960  1
  Al  Al124  1  0.784992  0.193201  0.624922  1
  Al  Al125  1  0.631235  0.722926  0.612882  1
  Al  Al126  1  0.673359  0.312358  0.577162  1
  Al  Al127  1  0.437377  0.663152  0.636469  1
  Al  Al128  1  0.478540  0.252923  0.600724  1
  Al  Al129  1  0.225404  0.308617  0.679078  1
  Al  Al130  1  0.263113  0.897602  0.642279  1
  Al  Al131  1  0.242867  0.604871  0.660751  1
  Al  Al132  1  0.200325  0.013828  0.694863  1
  Al  Al133  1  0.050848  0.546172  0.684927  1
  Al  Al134  1  0.091815  0.132368  0.647940  1
  Al  Al135  1  0.855326  0.486265  0.705987  1
  Al  Al136  1  0.894614  0.073717  0.672692  1
  Al  Al137  1  0.724902  0.309787  0.678968  1
  Al  Al138  1  0.681753  0.718803  0.711240  1
  Al  Al139  1  0.743436  0.604705  0.659723  1
  Al  Al140  1  0.699354  0.012344  0.695528  1
  Al  Al141  1  0.550744  0.545219  0.684502  1
  Al  Al142  1  0.591939  0.132566  0.647985  1
  Al  Al143  1  0.357907  0.486194  0.705740  1
  Al  Al144  1  0.395050  0.074089  0.672669  1
