# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.16139850
_cell_length_b   11.23410020
_cell_length_c   45.81814292
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   67.17035210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti64 Al128'
_cell_volume   6718.21410478
_cell_formula_units_Z   64
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  0.133020  0.336073  0.323560  1
  Ti  Ti2  1  0.133020  0.836073  0.323560  1
  Ti  Ti3  1  0.314059  0.366550  0.314598  1
  Ti  Ti4  1  0.314059  0.866550  0.314598  1
  Ti  Ti5  1  0.679759  0.435355  0.296543  1
  Ti  Ti6  1  0.679759  0.935355  0.296543  1
  Ti  Ti7  1  0.858188  0.468835  0.287689  1
  Ti  Ti8  1  0.858188  0.968835  0.287689  1
  Ti  Ti9  1  0.041322  0.133715  0.378980  1
  Ti  Ti10  1  0.041322  0.633715  0.378980  1
  Ti  Ti11  1  0.221575  0.167695  0.369002  1
  Ti  Ti12  1  0.221575  0.667695  0.369002  1
  Ti  Ti13  1  0.585728  0.235440  0.350676  1
  Ti  Ti14  1  0.585728  0.735440  0.350676  1
  Ti  Ti15  1  0.767317  0.268078  0.341560  1
  Ti  Ti16  1  0.767317  0.768078  0.341560  1
  Ti  Ti17  1  0.947779  0.934967  0.434759  1
  Ti  Ti18  1  0.947779  0.434967  0.434759  1
  Ti  Ti19  1  0.129265  0.968224  0.425590  1
  Ti  Ti20  1  0.129265  0.468224  0.425590  1
  Ti  Ti21  1  0.493938  0.034737  0.407089  1
  Ti  Ti22  1  0.493938  0.534737  0.407089  1
  Ti  Ti23  1  0.675122  0.068440  0.397860  1
  Ti  Ti24  1  0.675122  0.568440  0.397860  1
  Ti  Ti25  1  0.855630  0.734992  0.490419  1
  Ti  Ti26  1  0.855630  0.234992  0.490419  1
  Ti  Ti27  1  0.036937  0.768329  0.481018  1
  Ti  Ti28  1  0.036937  0.268329  0.481018  1
  Ti  Ti29  1  0.401494  0.835068  0.462374  1
  Ti  Ti30  1  0.401494  0.335068  0.462374  1
  Ti  Ti31  1  0.583055  0.868158  0.453235  1
  Ti  Ti32  1  0.583055  0.368158  0.453235  1
  Ti  Ti33  1  0.763117  0.535349  0.546185  1
  Ti  Ti34  1  0.763117  0.035349  0.546185  1
  Ti  Ti35  1  0.944505  0.568529  0.536992  1
  Ti  Ti36  1  0.944505  0.068529  0.536992  1
  Ti  Ti37  1  0.309133  0.635206  0.518344  1
  Ti  Ti38  1  0.309133  0.135206  0.518344  1
  Ti  Ti39  1  0.490506  0.668535  0.508982  1
  Ti  Ti40  1  0.490506  0.168535  0.508982  1
  Ti  Ti41  1  0.671024  0.335181  0.601587  1
  Ti  Ti42  1  0.671024  0.835181  0.601587  1
  Ti  Ti43  1  0.852360  0.368703  0.592384  1
  Ti  Ti44  1  0.852360  0.868703  0.592384  1
  Ti  Ti45  1  0.216805  0.435245  0.573803  1
  Ti  Ti46  1  0.216805  0.935245  0.573803  1
  Ti  Ti47  1  0.398320  0.468637  0.564605  1
  Ti  Ti48  1  0.398320  0.968637  0.564605  1
  Ti  Ti49  1  0.578748  0.135176  0.657798  1
  Ti  Ti50  1  0.578748  0.635176  0.657798  1
  Ti  Ti51  1  0.760202  0.168201  0.648791  1
  Ti  Ti52  1  0.760202  0.668201  0.648791  1
  Ti  Ti53  1  0.124034  0.236107  0.630180  1
  Ti  Ti54  1  0.124034  0.736107  0.630180  1
  Ti  Ti55  1  0.304841  0.269374  0.620318  1
  Ti  Ti56  1  0.304841  0.769374  0.620318  1
  Ti  Ti57  1  0.486878  0.935893  0.711726  1
  Ti  Ti58  1  0.486878  0.435893  0.711726  1
  Ti  Ti59  1  0.666869  0.968204  0.702869  1
  Ti  Ti60  1  0.666869  0.468204  0.702869  1
  Ti  Ti61  1  0.032931  0.036802  0.684999  1
  Ti  Ti62  1  0.032931  0.536802  0.684999  1
  Ti  Ti63  1  0.213011  0.069398  0.675716  1
  Ti  Ti64  1  0.213011  0.569398  0.675716  1
  Al  Al65  1  0.495933  0.403048  0.305224  1
  Al  Al66  1  0.495933  0.903048  0.305224  1
  Al  Al67  1  0.496155  0.652066  0.305272  1
  Al  Al68  1  0.496155  0.152066  0.305272  1
  Al  Al69  1  0.312548  0.618232  0.313696  1
  Al  Al70  1  0.312548  0.118232  0.313696  1
  Al  Al71  1  0.131716  0.585023  0.322866  1
  Al  Al72  1  0.131716  0.085023  0.322866  1
  Al  Al73  1  0.949333  0.303651  0.333910  1
  Al  Al74  1  0.949333  0.803651  0.333910  1
  Al  Al75  1  0.037120  0.761123  0.280756  1
  Al  Al76  1  0.037120  0.261123  0.280756  1
  Al  Al77  1  0.860464  0.718182  0.287156  1
  Al  Al78  1  0.860464  0.218182  0.287156  1
  Al  Al79  1  0.676859  0.686847  0.295398  1
  Al  Al80  1  0.676859  0.186847  0.295398  1
  Al  Al81  1  0.404451  0.200307  0.360569  1
  Al  Al82  1  0.404451  0.700307  0.360569  1
  Al  Al83  1  0.404156  0.451905  0.360393  1
  Al  Al84  1  0.404156  0.951905  0.360393  1
  Al  Al85  1  0.223022  0.417177  0.370133  1
  Al  Al86  1  0.223022  0.917177  0.370133  1
  Al  Al87  1  0.040152  0.384675  0.379195  1
  Al  Al88  1  0.040152  0.884675  0.379195  1
  Al  Al89  1  0.858097  0.101552  0.388236  1
  Al  Al90  1  0.858097  0.601552  0.388236  1
  Al  Al91  1  0.951195  0.552954  0.332403  1
  Al  Al92  1  0.951195  0.052954  0.332403  1
  Al  Al93  1  0.767983  0.518503  0.342873  1
  Al  Al94  1  0.767983  0.018503  0.342873  1
  Al  Al95  1  0.585336  0.485560  0.351508  1
  Al  Al96  1  0.585336  0.985560  0.351508  1
  Al  Al97  1  0.311204  0.002132  0.415972  1
  Al  Al98  1  0.311204  0.502132  0.415972  1
  Al  Al99  1  0.311284  0.251090  0.416011  1
  Al  Al100  1  0.311284  0.751090  0.416011  1
  Al  Al101  1  0.130099  0.217850  0.425274  1
  Al  Al102  1  0.130099  0.717850  0.425274  1
  Al  Al103  1  0.947501  0.185108  0.434638  1
  Al  Al104  1  0.947501  0.685108  0.434638  1
  Al  Al105  1  0.765440  0.901535  0.444081  1
  Al  Al106  1  0.765440  0.401535  0.444081  1
  Al  Al107  1  0.857606  0.350602  0.388517  1
  Al  Al108  1  0.857606  0.850602  0.388517  1
  Al  Al109  1  0.675679  0.317766  0.397441  1
  Al  Al110  1  0.675679  0.817766  0.397441  1
  Al  Al111  1  0.493370  0.285202  0.406667  1
  Al  Al112  1  0.493370  0.785202  0.406667  1
  Al  Al113  1  0.219378  0.801495  0.471870  1
  Al  Al114  1  0.219378  0.301495  0.471870  1
  Al  Al115  1  0.219336  0.051776  0.471852  1
  Al  Al116  1  0.219336  0.551776  0.471852  1
  Al  Al117  1  0.037349  0.018057  0.481247  1
  Al  Al118  1  0.037349  0.518057  0.481247  1
  Al  Al119  1  0.855021  0.985370  0.490457  1
  Al  Al120  1  0.855021  0.485370  0.490457  1
  Al  Al121  1  0.673099  0.701732  0.499704  1
  Al  Al122  1  0.673099  0.201732  0.499704  1
  Al  Al123  1  0.765581  0.151745  0.444030  1
  Al  Al124  1  0.765581  0.651745  0.444030  1
  Al  Al125  1  0.583502  0.118028  0.453442  1
  Al  Al126  1  0.583502  0.618028  0.453442  1
  Al  Al127  1  0.400932  0.085328  0.462595  1
  Al  Al128  1  0.400932  0.585328  0.462595  1
  Al  Al129  1  0.126685  0.601997  0.527497  1
  Al  Al130  1  0.126685  0.101997  0.527497  1
  Al  Al131  1  0.126718  0.851800  0.527510  1
  Al  Al132  1  0.126718  0.351800  0.527510  1
  Al  Al133  1  0.945188  0.818203  0.536808  1
  Al  Al134  1  0.945188  0.318203  0.536808  1
  Al  Al135  1  0.762667  0.785551  0.546000  1
  Al  Al136  1  0.762667  0.285551  0.546000  1
  Al  Al137  1  0.580625  0.502178  0.555386  1
  Al  Al138  1  0.580625  0.002178  0.555386  1
  Al  Al139  1  0.673054  0.951741  0.499724  1
  Al  Al140  1  0.673054  0.451741  0.499724  1
  Al  Al141  1  0.491068  0.918165  0.508928  1
  Al  Al142  1  0.491068  0.418165  0.508928  1
  Al  Al143  1  0.308731  0.885471  0.518132  1
  Al  Al144  1  0.308731  0.385471  0.518132  1
  Al  Al145  1  0.034764  0.401734  0.583379  1
  Al  Al146  1  0.034764  0.901734  0.583379  1
  Al  Al147  1  0.034718  0.652196  0.583362  1
  Al  Al148  1  0.034718  0.152196  0.583362  1
  Al  Al149  1  0.852696  0.618364  0.592769  1
  Al  Al150  1  0.852696  0.118364  0.592769  1
  Al  Al151  1  0.670514  0.585693  0.601969  1
  Al  Al152  1  0.670514  0.085693  0.601969  1
  Al  Al153  1  0.488485  0.301058  0.610867  1
  Al  Al154  1  0.488485  0.801058  0.610867  1
  Al  Al155  1  0.580675  0.751900  0.555326  1
  Al  Al156  1  0.580675  0.251900  0.555326  1
  Al  Al157  1  0.398637  0.718372  0.564720  1
  Al  Al158  1  0.398637  0.218372  0.564720  1
  Al  Al159  1  0.215864  0.685667  0.574024  1
  Al  Al160  1  0.215864  0.185667  0.574024  1
  Al  Al161  1  0.941712  0.202924  0.638937  1
  Al  Al162  1  0.941712  0.702924  0.638937  1
  Al  Al163  1  0.942032  0.452040  0.639094  1
  Al  Al164  1  0.942032  0.952040  0.639094  1
  Al  Al165  1  0.760992  0.417896  0.647931  1
  Al  Al166  1  0.760992  0.917896  0.647931  1
  Al  Al167  1  0.578124  0.385213  0.656606  1
  Al  Al168  1  0.578124  0.885213  0.656606  1
  Al  Al169  1  0.394570  0.104685  0.666768  1
  Al  Al170  1  0.394570  0.604685  0.666768  1
  Al  Al171  1  0.488080  0.552428  0.611124  1
  Al  Al172  1  0.488080  0.052428  0.611124  1
  Al  Al173  1  0.305839  0.519062  0.620126  1
  Al  Al174  1  0.305839  0.019062  0.620126  1
  Al  Al175  1  0.123615  0.486086  0.629436  1
  Al  Al176  1  0.123615  0.986086  0.629436  1
  Al  Al177  1  0.850407  1.000922  0.694230  1
  Al  Al178  1  0.850407  0.500922  0.694230  1
  Al  Al179  1  0.850085  0.251180  0.694172  1
  Al  Al180  1  0.850085  0.751180  0.694172  1
  Al  Al181  1  0.667943  0.217638  0.704004  1
  Al  Al182  1  0.667943  0.717638  0.704004  1
  Al  Al183  1  0.485146  0.185073  0.712131  1
  Al  Al184  1  0.485146  0.685073  0.712131  1
  Al  Al185  1  0.307978  0.901482  0.718531  1
  Al  Al186  1  0.307978  0.401482  0.718531  1
  Al  Al187  1  0.396904  0.352934  0.665560  1
  Al  Al188  1  0.396904  0.852934  0.665560  1
  Al  Al189  1  0.214449  0.317690  0.676402  1
  Al  Al190  1  0.214449  0.817690  0.676402  1
  Al  Al191  1  0.033204  0.285793  0.685606  1
  Al  Al192  1  0.033204  0.785793  0.685606  1
