# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.52670667
_cell_length_b   8.87264692
_cell_length_c   50.03879188
_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   'Ti96 Al192'
_cell_volume   10445.3056509
_cell_formula_units_Z   96
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  0.169861  0.680506  0.294460  1
  Ti  Ti2  1  0.170152  0.079879  0.328097  1
  Ti  Ti3  1  0.421063  0.280267  0.345899  1
  Ti  Ti4  1  0.420002  0.882795  0.310098  1
  Ti  Ti5  1  0.339632  0.689358  0.293973  1
  Ti  Ti6  1  0.338052  0.081770  0.327701  1
  Ti  Ti7  1  0.088289  0.579879  0.328097  1
  Ti  Ti8  1  0.088580  0.180506  0.294460  1
  Ti  Ti9  1  0.670595  0.378170  0.310843  1
  Ti  Ti10  1  0.670560  0.778208  0.346409  1
  Ti  Ti11  1  0.920389  0.581770  0.327701  1
  Ti  Ti12  1  0.918809  0.189358  0.293973  1
  Ti  Ti13  1  0.838439  0.382795  0.310098  1
  Ti  Ti14  1  0.837378  0.780267  0.345899  1
  Ti  Ti15  1  0.587881  0.278208  0.346409  1
  Ti  Ti16  1  0.587846  0.878170  0.310843  1
  Ti  Ti17  1  0.171083  0.480174  0.363725  1
  Ti  Ti18  1  0.170900  0.880014  0.399972  1
  Ti  Ti19  1  0.420606  0.078666  0.417814  1
  Ti  Ti20  1  0.420643  0.679092  0.381894  1
  Ti  Ti21  1  0.338386  0.479928  0.363535  1
  Ti  Ti22  1  0.337752  0.879956  0.400114  1
  Ti  Ti23  1  0.087541  0.380014  0.399972  1
  Ti  Ti24  1  0.087358  0.980174  0.363725  1
  Ti  Ti25  1  0.670818  0.178670  0.381950  1
  Ti  Ti26  1  0.670757  0.578401  0.417846  1
  Ti  Ti27  1  0.920689  0.379956  0.400114  1
  Ti  Ti28  1  0.920055  0.979928  0.363535  1
  Ti  Ti29  1  0.837798  0.179092  0.381894  1
  Ti  Ti30  1  0.837835  0.578666  0.417814  1
  Ti  Ti31  1  0.587684  0.078401  0.417846  1
  Ti  Ti32  1  0.587623  0.678670  0.381950  1
  Ti  Ti33  1  0.170748  0.278739  0.435520  1
  Ti  Ti34  1  0.170729  0.677608  0.471365  1
  Ti  Ti35  1  0.420678  0.876853  0.489324  1
  Ti  Ti36  1  0.420615  0.477697  0.453520  1
  Ti  Ti37  1  0.337838  0.278344  0.435574  1
  Ti  Ti38  1  0.337825  0.677379  0.471373  1
  Ti  Ti39  1  0.087712  0.177608  0.471365  1
  Ti  Ti40  1  0.087693  0.778739  0.435520  1
  Ti  Ti41  1  0.670720  0.977610  0.453625  1
  Ti  Ti42  1  0.670750  0.376759  0.489381  1
  Ti  Ti43  1  0.920616  0.177379  0.471373  1
  Ti  Ti44  1  0.920603  0.778344  0.435574  1
  Ti  Ti45  1  0.837826  0.977697  0.453520  1
  Ti  Ti46  1  0.837763  0.376853  0.489324  1
  Ti  Ti47  1  0.587691  0.876759  0.489381  1
  Ti  Ti48  1  0.587721  0.477610  0.453625  1
  Ti  Ti49  1  0.170750  0.076912  0.507231  1
  Ti  Ti50  1  0.170720  0.476061  0.542986  1
  Ti  Ti51  1  0.420603  0.675328  0.561038  1
  Ti  Ti52  1  0.420616  0.276292  0.525239  1
  Ti  Ti53  1  0.337763  0.076818  0.507287  1
  Ti  Ti54  1  0.337826  0.475974  0.543091  1
  Ti  Ti55  1  0.087721  0.976061  0.542986  1
  Ti  Ti56  1  0.087691  0.576912  0.507231  1
  Ti  Ti57  1  0.670729  0.776063  0.525247  1
  Ti  Ti58  1  0.670748  0.174932  0.561091  1
  Ti  Ti59  1  0.920615  0.975974  0.543091  1
  Ti  Ti60  1  0.920678  0.576818  0.507287  1
  Ti  Ti61  1  0.837825  0.776292  0.525239  1
  Ti  Ti62  1  0.837838  0.175328  0.561038  1
  Ti  Ti63  1  0.587693  0.674932  0.561091  1
  Ti  Ti64  1  0.587712  0.276063  0.525247  1
  Ti  Ti65  1  0.170757  0.875270  0.578765  1
  Ti  Ti66  1  0.170818  0.275001  0.614661  1
  Ti  Ti67  1  0.420055  0.473744  0.633076  1
  Ti  Ti68  1  0.420689  0.073716  0.596497  1
  Ti  Ti69  1  0.337835  0.875005  0.578797  1
  Ti  Ti70  1  0.337798  0.274579  0.614718  1
  Ti  Ti71  1  0.087623  0.775001  0.614661  1
  Ti  Ti72  1  0.087684  0.375270  0.578765  1
  Ti  Ti73  1  0.670900  0.573657  0.596640  1
  Ti  Ti74  1  0.671083  0.973497  0.632887  1
  Ti  Ti75  1  0.920643  0.774579  0.614718  1
  Ti  Ti76  1  0.920606  0.375005  0.578797  1
  Ti  Ti77  1  0.837752  0.573716  0.596497  1
  Ti  Ti78  1  0.838386  0.973744  0.633076  1
  Ti  Ti79  1  0.587358  0.473497  0.632887  1
  Ti  Ti80  1  0.587541  0.073657  0.596640  1
  Ti  Ti81  1  0.170560  0.675463  0.650202  1
  Ti  Ti82  1  0.170595  0.075501  0.685769  1
  Ti  Ti83  1  0.418809  0.264314  0.702639  1
  Ti  Ti84  1  0.420389  0.871902  0.668911  1
  Ti  Ti85  1  0.337378  0.673404  0.650712  1
  Ti  Ti86  1  0.338439  0.070877  0.686514  1
  Ti  Ti87  1  0.087846  0.575501  0.685769  1
  Ti  Ti88  1  0.087881  0.175463  0.650202  1
  Ti  Ti89  1  0.670152  0.373793  0.668515  1
  Ti  Ti90  1  0.669861  0.773165  0.702151  1
  Ti  Ti91  1  0.920002  0.570877  0.686514  1
  Ti  Ti92  1  0.921063  0.173404  0.650712  1
  Ti  Ti93  1  0.838052  0.371902  0.668911  1
  Ti  Ti94  1  0.839632  0.764314  0.702639  1
  Ti  Ti95  1  0.588580  0.273165  0.702151  1
  Ti  Ti96  1  0.588289  0.873793  0.668515  1
  Al  Al97  1  0.422318  0.580095  0.328405  1
  Al  Al98  1  0.421912  0.180139  0.294362  1
  Al  Al99  1  0.255028  0.579614  0.328155  1
  Al  Al100  1  0.253758  0.181017  0.294812  1
  Al  Al101  1  0.254863  0.280225  0.346283  1
  Al  Al102  1  0.254209  0.884697  0.309522  1
  Al  Al103  1  0.338745  0.383704  0.310021  1
  Al  Al104  1  0.337093  0.783457  0.346797  1
  Al  Al105  1  0.171999  0.380894  0.310287  1
  Al  Al106  1  0.171863  0.781628  0.346848  1
  Al  Al107  1  0.505544  0.378839  0.310829  1
  Al  Al108  1  0.504115  0.781947  0.346600  1
  Al  Al109  1  0.503420  0.683679  0.295136  1
  Al  Al110  1  0.504112  0.079035  0.328204  1
  Al  Al111  1  0.086578  0.281628  0.346848  1
  Al  Al112  1  0.086442  0.880894  0.310287  1
  Al  Al113  1  0.921348  0.283457  0.346797  1
  Al  Al114  1  0.919696  0.883704  0.310021  1
  Al  Al115  1  0.754327  0.281947  0.346600  1
  Al  Al116  1  0.752897  0.878839  0.310829  1
  Al  Al117  1  0.754329  0.579035  0.328204  1
  Al  Al118  1  0.755021  0.183679  0.295136  1
  Al  Al119  1  0.836529  0.680139  0.294362  1
  Al  Al120  1  0.836123  0.080095  0.328405  1
  Al  Al121  1  0.669863  0.675854  0.295057  1
  Al  Al122  1  0.671826  0.077560  0.328582  1
  Al  Al123  1  0.004683  0.681017  0.294812  1
  Al  Al124  1  1.003413  0.079614  0.328155  1
  Al  Al125  1  0.004232  0.384697  0.309522  1
  Al  Al126  1  1.003578  0.780225  0.346283  1
  Al  Al127  1  0.586615  0.577560  0.328582  1
  Al  Al128  1  0.588578  0.175854  0.295057  1
  Al  Al129  1  0.421168  0.378782  0.399732  1
  Al  Al130  1  0.420925  0.980388  0.364059  1
  Al  Al131  1  0.254238  0.379519  0.399633  1
  Al  Al132  1  0.254156  0.981261  0.363951  1
  Al  Al133  1  0.254609  0.079617  0.417682  1
  Al  Al134  1  0.254938  0.679476  0.381900  1
  Al  Al135  1  0.337580  0.179720  0.381693  1
  Al  Al136  1  0.337313  0.578424  0.417570  1
  Al  Al137  1  0.171186  0.179905  0.381789  1
  Al  Al138  1  0.171512  0.579061  0.417579  1
  Al  Al139  1  0.504360  0.178706  0.381940  1
  Al  Al140  1  0.504471  0.578223  0.417765  1
  Al  Al141  1  0.504006  0.478948  0.364101  1
  Al  Al142  1  0.503768  0.878697  0.399978  1
  Al  Al143  1  0.086929  0.079061  0.417579  1
  Al  Al144  1  0.087255  0.679905  0.381789  1
  Al  Al145  1  0.921128  0.078424  0.417570  1
  Al  Al146  1  0.920861  0.679720  0.381693  1
  Al  Al147  1  0.753970  0.078223  0.417765  1
  Al  Al148  1  0.754081  0.678706  0.381940  1
  Al  Al149  1  0.754673  0.378697  0.399978  1
  Al  Al150  1  0.754435  0.978948  0.364101  1
  Al  Al151  1  0.837516  0.480388  0.364059  1
  Al  Al152  1  0.837274  0.878782  0.399732  1
  Al  Al153  1  0.671348  0.478795  0.364308  1
  Al  Al154  1  0.671363  0.878490  0.399965  1
  Al  Al155  1  0.004285  0.481261  0.363951  1
  Al  Al156  1  1.004203  0.879519  0.399633  1
  Al  Al157  1  1.003503  0.179476  0.381900  1
  Al  Al158  1  1.003832  0.579617  0.417682  1
  Al  Al159  1  0.587078  0.378490  0.399965  1
  Al  Al160  1  0.587093  0.978795  0.364308  1
  Al  Al161  1  0.421161  0.177526  0.471501  1
  Al  Al162  1  0.421268  0.778023  0.435636  1
  Al  Al163  1  0.253943  0.177830  0.471413  1
  Al  Al164  1  0.253965  0.778367  0.435665  1
  Al  Al165  1  0.254607  0.877115  0.489331  1
  Al  Al166  1  0.254625  0.477995  0.453453  1
  Al  Al167  1  0.337194  0.978228  0.453659  1
  Al  Al168  1  0.337268  0.377099  0.489345  1
  Al  Al169  1  0.171428  0.978302  0.453557  1
  Al  Al170  1  0.171390  0.377259  0.489274  1
  Al  Al171  1  0.504479  0.977762  0.453602  1
  Al  Al172  1  0.504452  0.376944  0.489412  1
  Al  Al173  1  0.503830  0.278123  0.435682  1
  Al  Al174  1  0.503845  0.677140  0.471481  1
  Al  Al175  1  0.087051  0.877259  0.489274  1
  Al  Al176  1  0.087013  0.478302  0.453557  1
  Al  Al177  1  0.921173  0.877099  0.489345  1
  Al  Al178  1  0.921247  0.478228  0.453659  1
  Al  Al179  1  0.753989  0.876944  0.489412  1
  Al  Al180  1  0.753962  0.477762  0.453602  1
  Al  Al181  1  0.754596  0.177140  0.471481  1
  Al  Al182  1  0.754611  0.778123  0.435682  1
  Al  Al183  1  0.837173  0.278023  0.435636  1
  Al  Al184  1  0.837280  0.677526  0.471501  1
  Al  Al185  1  0.671431  0.277903  0.435682  1
  Al  Al186  1  0.671425  0.677258  0.471533  1
  Al  Al187  1  0.004476  0.278367  0.435665  1
  Al  Al188  1  0.004498  0.677830  0.471413  1
  Al  Al189  1  1.003816  0.977995  0.453453  1
  Al  Al190  1  1.003834  0.377115  0.489331  1
  Al  Al191  1  0.587016  0.177258  0.471533  1
  Al  Al192  1  0.587010  0.777903  0.435682  1
  Al  Al193  1  0.421247  0.975443  0.542952  1
  Al  Al194  1  0.421173  0.576572  0.507266  1
  Al  Al195  1  0.253962  0.975910  0.543009  1
  Al  Al196  1  0.253989  0.576727  0.507199  1
  Al  Al197  1  0.254611  0.675548  0.560930  1
  Al  Al198  1  0.254596  0.276532  0.525131  1
  Al  Al199  1  0.337280  0.776146  0.525110  1
  Al  Al200  1  0.337173  0.175648  0.560975  1
  Al  Al201  1  0.171425  0.776413  0.525078  1
  Al  Al202  1  0.171431  0.175768  0.560930  1
  Al  Al203  1  0.504498  0.775841  0.525199  1
  Al  Al204  1  0.504476  0.175304  0.560947  1
  Al  Al205  1  0.503834  0.076556  0.507280  1
  Al  Al206  1  0.503816  0.475676  0.543159  1
  Al  Al207  1  0.087010  0.675768  0.560930  1
  Al  Al208  1  0.087016  0.276413  0.525078  1
  Al  Al209  1  0.921268  0.675648  0.560975  1
  Al  Al210  1  0.921161  0.276146  0.525110  1
  Al  Al211  1  0.753965  0.675304  0.560947  1
  Al  Al212  1  0.753943  0.275841  0.525199  1
  Al  Al213  1  0.754625  0.975676  0.543159  1
  Al  Al214  1  0.754607  0.576556  0.507280  1
  Al  Al215  1  0.837268  0.076572  0.507266  1
  Al  Al216  1  0.837194  0.475443  0.542952  1
  Al  Al217  1  0.671390  0.076413  0.507337  1
  Al  Al218  1  0.671428  0.475369  0.543054  1
  Al  Al219  1  0.004452  0.076727  0.507199  1
  Al  Al220  1  0.004479  0.475910  0.543009  1
  Al  Al221  1  1.003845  0.776532  0.525131  1
  Al  Al222  1  1.003830  0.175548  0.560930  1
  Al  Al223  1  0.587013  0.975369  0.543054  1
  Al  Al224  1  0.587051  0.576413  0.507337  1
  Al  Al225  1  0.420861  0.773952  0.614919  1
  Al  Al226  1  0.421128  0.375248  0.579042  1
  Al  Al227  1  0.254081  0.774965  0.614672  1
  Al  Al228  1  0.253970  0.375448  0.578847  1
  Al  Al229  1  0.254435  0.474723  0.632510  1
  Al  Al230  1  0.254673  0.074974  0.596634  1
  Al  Al231  1  0.337274  0.574889  0.596880  1
  Al  Al232  1  0.337516  0.973283  0.632553  1
  Al  Al233  1  0.171363  0.575182  0.596646  1
  Al  Al234  1  0.171348  0.974876  0.632303  1
  Al  Al235  1  0.504203  0.574152  0.596978  1
  Al  Al236  1  0.504285  0.972410  0.632661  1
  Al  Al237  1  0.503832  0.874055  0.578930  1
  Al  Al238  1  0.503503  0.274195  0.614711  1
  Al  Al239  1  0.087093  0.474876  0.632303  1
  Al  Al240  1  0.087078  0.075182  0.596646  1
  Al  Al241  1  0.920925  0.473283  0.632553  1
  Al  Al242  1  0.921168  0.074889  0.596880  1
  Al  Al243  1  0.754156  0.472410  0.632661  1
  Al  Al244  1  0.754238  0.074152  0.596978  1
  Al  Al245  1  0.754938  0.774195  0.614711  1
  Al  Al246  1  0.754609  0.374055  0.578930  1
  Al  Al247  1  0.837313  0.875248  0.579042  1
  Al  Al248  1  0.837580  0.273952  0.614919  1
  Al  Al249  1  0.671512  0.874610  0.579032  1
  Al  Al250  1  0.671186  0.273766  0.614822  1
  Al  Al251  1  0.004471  0.875448  0.578847  1
  Al  Al252  1  0.004360  0.274965  0.614672  1
  Al  Al253  1  1.003768  0.574974  0.596634  1
  Al  Al254  1  1.004006  0.974723  0.632510  1
  Al  Al255  1  0.587255  0.773766  0.614822  1
  Al  Al256  1  0.586929  0.374610  0.579032  1
  Al  Al257  1  0.419696  0.569967  0.686591  1
  Al  Al258  1  0.421348  0.170214  0.649815  1
  Al  Al259  1  0.252897  0.574832  0.685782  1
  Al  Al260  1  0.254327  0.171725  0.650011  1
  Al  Al261  1  0.255021  0.269992  0.701476  1
  Al  Al262  1  0.254329  0.874636  0.668407  1
  Al  Al263  1  0.336123  0.373576  0.668206  1
  Al  Al264  1  0.336529  0.773532  0.702249  1
  Al  Al265  1  0.171826  0.376111  0.668030  1
  Al  Al266  1  0.169863  0.777817  0.701554  1
  Al  Al267  1  0.503413  0.374057  0.668456  1
  Al  Al268  1  0.504683  0.772654  0.701800  1
  Al  Al269  1  0.503578  0.673446  0.650329  1
  Al  Al270  1  0.504232  0.068974  0.687089  1
  Al  Al271  1  0.088578  0.277817  0.701554  1
  Al  Al272  1  0.086615  0.876111  0.668030  1
  Al  Al273  1  0.921912  0.273532  0.702249  1
  Al  Al274  1  0.922318  0.873576  0.668206  1
  Al  Al275  1  0.753758  0.272654  0.701800  1
  Al  Al276  1  0.755028  0.874057  0.668456  1
  Al  Al277  1  0.754209  0.568974  0.687089  1
  Al  Al278  1  0.754863  0.173446  0.650329  1
  Al  Al279  1  0.837093  0.670214  0.649815  1
  Al  Al280  1  0.838745  0.069967  0.686591  1
  Al  Al281  1  0.671863  0.672044  0.649764  1
  Al  Al282  1  0.671999  0.072777  0.686325  1
  Al  Al283  1  1.004115  0.671725  0.650011  1
  Al  Al284  1  0.005544  0.074832  0.685782  1
  Al  Al285  1  1.004112  0.374636  0.668407  1
  Al  Al286  1  1.003420  0.769992  0.701476  1
  Al  Al287  1  0.586442  0.572777  0.686325  1
  Al  Al288  1  0.586578  0.172044  0.649764  1
