# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.76292050
_cell_length_b   14.26859113
_cell_length_c   50.02480259
_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   'Ti84 Al168'
_cell_volume   8396.17803464
_cell_formula_units_Z   84
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  0.675002  0.142860  0.272497  1
  Ti  Ti2  1  0.670381  0.917645  0.314665  1
  Ti  Ti3  1  0.673099  0.529721  0.292699  1
  Ti  Ti4  1  0.837216  0.417645  0.314665  1
  Ti  Ti5  1  0.834498  0.029721  0.292699  1
  Ti  Ti6  1  0.832596  0.642860  0.272497  1
  Ti  Ti7  1  0.170381  0.417645  0.314665  1
  Ti  Ti8  1  0.173099  0.029721  0.292699  1
  Ti  Ti9  1  0.175002  0.642860  0.272497  1
  Ti  Ti10  1  0.332596  0.142860  0.272497  1
  Ti  Ti11  1  0.337216  0.917645  0.314665  1
  Ti  Ti12  1  0.334498  0.529721  0.292699  1
  Ti  Ti13  1  0.671030  0.303112  0.336853  1
  Ti  Ti14  1  0.670782  0.075423  0.382178  1
  Ti  Ti15  1  0.670829  0.689213  0.359626  1
  Ti  Ti16  1  0.836815  0.575423  0.382178  1
  Ti  Ti17  1  0.836768  0.189213  0.359626  1
  Ti  Ti18  1  0.836567  0.803112  0.336853  1
  Ti  Ti19  1  0.170782  0.575423  0.382178  1
  Ti  Ti20  1  0.170829  0.189213  0.359626  1
  Ti  Ti21  1  0.171030  0.803112  0.336853  1
  Ti  Ti22  1  0.336567  0.303112  0.336853  1
  Ti  Ti23  1  0.336815  0.075423  0.382178  1
  Ti  Ti24  1  0.336768  0.689213  0.359626  1
  Ti  Ti25  1  0.670726  0.461733  0.404151  1
  Ti  Ti26  1  0.670996  0.234419  0.448626  1
  Ti  Ti27  1  0.671169  0.848077  0.426352  1
  Ti  Ti28  1  0.836601  0.734419  0.448626  1
  Ti  Ti29  1  0.836428  0.348077  0.426352  1
  Ti  Ti30  1  0.836871  0.961733  0.404151  1
  Ti  Ti31  1  0.170996  0.734419  0.448626  1
  Ti  Ti32  1  0.171169  0.348077  0.426352  1
  Ti  Ti33  1  0.170726  0.961733  0.404151  1
  Ti  Ti34  1  0.336871  0.461733  0.404151  1
  Ti  Ti35  1  0.336601  0.234419  0.448626  1
  Ti  Ti36  1  0.336428  0.848077  0.426352  1
  Ti  Ti37  1  0.670831  0.620706  0.470972  1
  Ti  Ti38  1  0.670904  0.393175  0.515522  1
  Ti  Ti39  1  0.670879  0.006928  0.493256  1
  Ti  Ti40  1  0.836693  0.893175  0.515522  1
  Ti  Ti41  1  0.836718  0.506928  0.493256  1
  Ti  Ti42  1  0.836767  0.120706  0.470972  1
  Ti  Ti43  1  0.170904  0.893175  0.515522  1
  Ti  Ti44  1  0.170879  0.506928  0.493256  1
  Ti  Ti45  1  0.170831  0.120706  0.470972  1
  Ti  Ti46  1  0.336767  0.620706  0.470972  1
  Ti  Ti47  1  0.336693  0.393175  0.515522  1
  Ti  Ti48  1  0.336718  0.006928  0.493256  1
  Ti  Ti49  1  0.670999  0.779499  0.537840  1
  Ti  Ti50  1  0.670650  0.552107  0.582298  1
  Ti  Ti51  1  0.671107  0.165858  0.560045  1
  Ti  Ti52  1  0.836948  0.052107  0.582298  1
  Ti  Ti53  1  0.836491  0.665858  0.560045  1
  Ti  Ti54  1  0.836599  0.279499  0.537840  1
  Ti  Ti55  1  0.170650  0.052107  0.582298  1
  Ti  Ti56  1  0.171107  0.665858  0.560045  1
  Ti  Ti57  1  0.170999  0.279499  0.537840  1
  Ti  Ti58  1  0.336599  0.779499  0.537840  1
  Ti  Ti59  1  0.336948  0.552107  0.582298  1
  Ti  Ti60  1  0.336491  0.165858  0.560045  1
  Ti  Ti61  1  0.670794  0.938381  0.604431  1
  Ti  Ti62  1  0.671368  0.711099  0.649665  1
  Ti  Ti63  1  0.670909  0.324515  0.626978  1
  Ti  Ti64  1  0.836229  0.211099  0.649665  1
  Ti  Ti65  1  0.836688  0.824515  0.626978  1
  Ti  Ti66  1  0.836803  0.438381  0.604431  1
  Ti  Ti67  1  0.171368  0.211099  0.649665  1
  Ti  Ti68  1  0.170909  0.824515  0.626978  1
  Ti  Ti69  1  0.170794  0.438381  0.604431  1
  Ti  Ti70  1  0.336803  0.938381  0.604431  1
  Ti  Ti71  1  0.336229  0.711099  0.649665  1
  Ti  Ti72  1  0.336688  0.324515  0.626978  1
  Ti  Ti73  1  0.670956  0.097073  0.671272  1
  Ti  Ti74  1  0.673696  0.870956  0.714913  1
  Ti  Ti75  1  0.671443  0.483115  0.693516  1
  Ti  Ti76  1  0.833902  0.370956  0.714913  1
  Ti  Ti77  1  0.836154  0.983115  0.693516  1
  Ti  Ti78  1  0.836641  0.597073  0.671272  1
  Ti  Ti79  1  0.173696  0.370956  0.714913  1
  Ti  Ti80  1  0.171443  0.983115  0.693516  1
  Ti  Ti81  1  0.170956  0.597073  0.671272  1
  Ti  Ti82  1  0.336641  0.097073  0.671272  1
  Ti  Ti83  1  0.333902  0.870956  0.714913  1
  Ti  Ti84  1  0.336154  0.483115  0.693516  1
  Al  Al85  1  0.003799  0.143659  0.273556  1
  Al  Al86  1  0.003799  0.916331  0.314170  1
  Al  Al87  1  0.003799  0.529125  0.291915  1
  Al  Al88  1  0.003799  0.338727  0.283333  1
  Al  Al89  1  0.003799  0.107628  0.326686  1
  Al  Al90  1  0.003799  0.724766  0.303565  1
  Al  Al91  1  0.840194  0.224273  0.304462  1
  Al  Al92  1  0.833866  0.837108  0.282363  1
  Al  Al93  1  0.838249  0.609371  0.327029  1
  Al  Al94  1  0.673731  0.337108  0.282363  1
  Al  Al95  1  0.669348  0.109371  0.327029  1
  Al  Al96  1  0.667403  0.724273  0.304462  1
  Al  Al97  1  0.503799  0.416331  0.314170  1
  Al  Al98  1  0.503799  0.029125  0.291915  1
  Al  Al99  1  0.503799  0.643659  0.273556  1
  Al  Al100  1  0.503799  0.224766  0.303565  1
  Al  Al101  1  0.503799  0.838727  0.283333  1
  Al  Al102  1  0.503799  0.607628  0.326686  1
  Al  Al103  1  0.333866  0.337108  0.282363  1
  Al  Al104  1  0.338249  0.109371  0.327029  1
  Al  Al105  1  0.340194  0.724273  0.304462  1
  Al  Al106  1  0.167403  0.224273  0.304462  1
  Al  Al107  1  0.173731  0.837108  0.282363  1
  Al  Al108  1  0.169348  0.609371  0.327029  1
  Al  Al109  1  0.003799  0.303777  0.337754  1
  Al  Al110  1  0.003799  0.075526  0.381951  1
  Al  Al111  1  0.003799  0.689735  0.359569  1
  Al  Al112  1  0.003799  0.495980  0.348585  1
  Al  Al113  1  0.003799  0.268804  0.393031  1
  Al  Al114  1  0.003799  0.882612  0.370367  1
  Al  Al115  1  0.836811  0.382531  0.370538  1
  Al  Al116  1  0.836984  0.995841  0.348500  1
  Al  Al117  1  0.837498  0.768881  0.392812  1
  Al  Al118  1  0.670614  0.495841  0.348500  1
  Al  Al119  1  0.670100  0.268881  0.392812  1
  Al  Al120  1  0.670786  0.882531  0.370538  1
  Al  Al121  1  0.503799  0.575526  0.381951  1
  Al  Al122  1  0.503799  0.189735  0.359569  1
  Al  Al123  1  0.503799  0.803777  0.337754  1
  Al  Al124  1  0.503799  0.382612  0.370367  1
  Al  Al125  1  0.503799  0.995980  0.348585  1
  Al  Al126  1  0.503799  0.768804  0.393031  1
  Al  Al127  1  0.336984  0.495841  0.348500  1
  Al  Al128  1  0.337498  0.268881  0.392812  1
  Al  Al129  1  0.336811  0.882531  0.370538  1
  Al  Al130  1  0.170786  0.382531  0.370538  1
  Al  Al131  1  0.170614  0.995841  0.348500  1
  Al  Al132  1  0.170100  0.768881  0.392812  1
  Al  Al133  1  0.003799  0.461482  0.404189  1
  Al  Al134  1  0.003799  0.234542  0.448689  1
  Al  Al135  1  0.003799  0.847965  0.426336  1
  Al  Al136  1  0.003799  0.655110  0.415341  1
  Al  Al137  1  0.003799  0.427389  0.459818  1
  Al  Al138  1  0.003799  0.041174  0.437589  1
  Al  Al139  1  0.837289  0.541094  0.437659  1
  Al  Al140  1  0.837558  0.154977  0.415306  1
  Al  Al141  1  0.837413  0.927496  0.459842  1
  Al  Al142  1  0.670039  0.654977  0.415306  1
  Al  Al143  1  0.670184  0.427496  0.459842  1
  Al  Al144  1  0.670309  0.041094  0.437659  1
  Al  Al145  1  0.503799  0.734542  0.448689  1
  Al  Al146  1  0.503799  0.347965  0.426336  1
  Al  Al147  1  0.503799  0.961482  0.404189  1
  Al  Al148  1  0.503799  0.541174  0.437589  1
  Al  Al149  1  0.503799  0.155110  0.415341  1
  Al  Al150  1  0.503799  0.927389  0.459818  1
  Al  Al151  1  0.337558  0.654977  0.415306  1
  Al  Al152  1  0.337413  0.427496  0.459842  1
  Al  Al153  1  0.337289  0.041094  0.437659  1
  Al  Al154  1  0.170309  0.541094  0.437659  1
  Al  Al155  1  0.170039  0.154977  0.415306  1
  Al  Al156  1  0.170184  0.927496  0.459842  1
  Al  Al157  1  0.003799  0.620727  0.470963  1
  Al  Al158  1  0.003799  0.393162  0.515531  1
  Al  Al159  1  0.003799  0.006911  0.493244  1
  Al  Al160  1  0.003799  0.813767  0.482071  1
  Al  Al161  1  0.003799  0.586466  0.526647  1
  Al  Al162  1  0.003799  0.200183  0.504398  1
  Al  Al163  1  0.837323  0.700110  0.504348  1
  Al  Al164  1  0.837332  0.313818  0.482097  1
  Al  Al165  1  0.837455  0.086385  0.526631  1
  Al  Al166  1  0.670266  0.813818  0.482097  1
  Al  Al167  1  0.670143  0.586385  0.526631  1
  Al  Al168  1  0.670274  0.200110  0.504348  1
  Al  Al169  1  0.503799  0.893162  0.515531  1
  Al  Al170  1  0.503799  0.506911  0.493244  1
  Al  Al171  1  0.503799  0.120727  0.470963  1
  Al  Al172  1  0.503799  0.700183  0.504398  1
  Al  Al173  1  0.503799  0.313767  0.482071  1
  Al  Al174  1  0.503799  0.086466  0.526647  1
  Al  Al175  1  0.337332  0.813818  0.482097  1
  Al  Al176  1  0.337455  0.586385  0.526631  1
  Al  Al177  1  0.337323  0.200110  0.504348  1
  Al  Al178  1  0.170274  0.700110  0.504348  1
  Al  Al179  1  0.170266  0.313818  0.482097  1
  Al  Al180  1  0.170143  0.086385  0.526631  1
  Al  Al181  1  0.003799  0.779440  0.537782  1
  Al  Al182  1  0.003799  0.552279  0.582264  1
  Al  Al183  1  0.003799  0.165929  0.560090  1
  Al  Al184  1  0.003799  0.972602  0.548892  1
  Al  Al185  1  0.003799  0.745143  0.593477  1
  Al  Al186  1  0.003799  0.358732  0.571199  1
  Al  Al187  1  0.837468  0.858862  0.571231  1
  Al  Al188  1  0.837314  0.472728  0.548879  1
  Al  Al189  1  0.837397  0.245064  0.593657  1
  Al  Al190  1  0.670283  0.972728  0.548879  1
  Al  Al191  1  0.670200  0.745064  0.593657  1
  Al  Al192  1  0.670130  0.358862  0.571231  1
  Al  Al193  1  0.503799  0.052279  0.582264  1
  Al  Al194  1  0.503799  0.665929  0.560090  1
  Al  Al195  1  0.503799  0.279440  0.537782  1
  Al  Al196  1  0.503799  0.858732  0.571199  1
  Al  Al197  1  0.503799  0.472602  0.548892  1
  Al  Al198  1  0.503799  0.245143  0.593477  1
  Al  Al199  1  0.337314  0.972728  0.548879  1
  Al  Al200  1  0.337397  0.745064  0.593657  1
  Al  Al201  1  0.337468  0.358862  0.571231  1
  Al  Al202  1  0.170130  0.858862  0.571231  1
  Al  Al203  1  0.170283  0.472728  0.548879  1
  Al  Al204  1  0.170200  0.245064  0.593657  1
  Al  Al205  1  0.003799  0.938215  0.604552  1
  Al  Al206  1  0.003799  0.710562  0.649011  1
  Al  Al207  1  0.003799  0.324320  0.627054  1
  Al  Al208  1  0.003799  0.131948  0.615902  1
  Al  Al209  1  0.003799  0.904697  0.659937  1
  Al  Al210  1  0.003799  0.518068  0.637838  1
  Al  Al211  1  0.837309  0.017979  0.637916  1
  Al  Al212  1  0.836858  0.631597  0.615711  1
  Al  Al213  1  0.837728  0.404358  0.659777  1
  Al  Al214  1  0.670740  0.131597  0.615711  1
  Al  Al215  1  0.669870  0.904358  0.659777  1
  Al  Al216  1  0.670289  0.517979  0.637916  1
  Al  Al217  1  0.503799  0.210562  0.649011  1
  Al  Al218  1  0.503799  0.824320  0.627054  1
  Al  Al219  1  0.503799  0.438215  0.604552  1
  Al  Al220  1  0.503799  0.018068  0.637838  1
  Al  Al221  1  0.503799  0.631948  0.615902  1
  Al  Al222  1  0.503799  0.404697  0.659937  1
  Al  Al223  1  0.336858  0.131597  0.615711  1
  Al  Al224  1  0.337728  0.904358  0.659777  1
  Al  Al225  1  0.337309  0.517979  0.637916  1
  Al  Al226  1  0.170289  0.017979  0.637916  1
  Al  Al227  1  0.170740  0.631597  0.615711  1
  Al  Al228  1  0.169870  0.404358  0.659777  1
  Al  Al229  1  0.003799  0.096924  0.671068  1
  Al  Al230  1  0.003799  0.869567  0.714044  1
  Al  Al231  1  0.003799  0.482417  0.693271  1
  Al  Al232  1  0.003799  0.288785  0.683196  1
  Al  Al233  1  0.003799  0.059171  0.724076  1
  Al  Al234  1  0.003799  0.674819  0.704039  1
  Al  Al235  1  0.835519  0.176434  0.704849  1
  Al  Al236  1  0.839314  0.789636  0.682536  1
  Al  Al237  1  0.838056  0.560401  0.724693  1
  Al  Al238  1  0.668283  0.289636  0.682536  1
  Al  Al239  1  0.669541  0.060401  0.724693  1
  Al  Al240  1  0.672079  0.676434  0.704849  1
  Al  Al241  1  0.503799  0.369567  0.714044  1
  Al  Al242  1  0.503799  0.982417  0.693271  1
  Al  Al243  1  0.503799  0.596924  0.671068  1
  Al  Al244  1  0.503799  0.174819  0.704039  1
  Al  Al245  1  0.503799  0.788785  0.683196  1
  Al  Al246  1  0.503799  0.559171  0.724076  1
  Al  Al247  1  0.339314  0.289636  0.682536  1
  Al  Al248  1  0.338056  0.060401  0.724693  1
  Al  Al249  1  0.335519  0.676434  0.704849  1
  Al  Al250  1  0.172079  0.176434  0.704849  1
  Al  Al251  1  0.168283  0.789636  0.682536  1
  Al  Al252  1  0.169541  0.560401  0.724693  1
