# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   24.80344507
_cell_length_b   8.81712654
_cell_length_c   49.68513375
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   73.65906824
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti96 Al192'
_cell_volume   10426.9631186
_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  0.747938  0.819733  0.292646  1
  Ti  Ti2  1  0.247938  0.819733  0.292646  1
  Ti  Ti3  1  0.734829  0.441559  0.325045  1
  Ti  Ti4  1  0.234829  0.441559  0.325045  1
  Ti  Ti5  1  0.810365  0.183844  0.349618  1
  Ti  Ti6  1  0.310365  0.183844  0.349618  1
  Ti  Ti7  1  0.820668  0.570680  0.314148  1
  Ti  Ti8  1  0.320668  0.570680  0.314148  1
  Ti  Ti9  1  0.485323  0.442621  0.325740  1
  Ti  Ti10  1  0.985323  0.442621  0.325740  1
  Ti  Ti11  1  0.498116  0.820000  0.292581  1
  Ti  Ti12  1  0.998116  0.820000  0.292581  1
  Ti  Ti13  1  0.560624  0.184086  0.349722  1
  Ti  Ti14  1  0.060624  0.184086  0.349722  1
  Ti  Ti15  1  0.571043  0.570854  0.314003  1
  Ti  Ti16  1  0.071043  0.570854  0.314003  1
  Ti  Ti17  1  0.723978  0.053537  0.361092  1
  Ti  Ti18  1  0.223978  0.053537  0.361092  1
  Ti  Ti19  1  0.712318  0.666138  0.398102  1
  Ti  Ti20  1  0.212318  0.666138  0.398102  1
  Ti  Ti21  1  0.787814  0.408604  0.421566  1
  Ti  Ti22  1  0.287814  0.408604  0.421566  1
  Ti  Ti23  1  0.799354  0.796208  0.385620  1
  Ti  Ti24  1  0.299354  0.796208  0.385620  1
  Ti  Ti25  1  0.462365  0.666152  0.398046  1
  Ti  Ti26  1  0.962365  0.666152  0.398046  1
  Ti  Ti27  1  0.474229  0.053453  0.361223  1
  Ti  Ti28  1  0.974229  0.053453  0.361223  1
  Ti  Ti29  1  0.537938  0.408597  0.421609  1
  Ti  Ti30  1  0.037938  0.408597  0.421609  1
  Ti  Ti31  1  0.549438  0.796208  0.385673  1
  Ti  Ti32  1  0.049438  0.796208  0.385673  1
  Ti  Ti33  1  0.701270  0.279945  0.433431  1
  Ti  Ti34  1  0.201270  0.279945  0.433431  1
  Ti  Ti35  1  0.690057  0.893031  0.469272  1
  Ti  Ti36  1  0.190057  0.893031  0.469272  1
  Ti  Ti37  1  0.765358  0.635295  0.493186  1
  Ti  Ti38  1  0.265358  0.635295  0.493186  1
  Ti  Ti39  1  0.776537  0.022334  0.457315  1
  Ti  Ti40  1  0.276537  0.022334  0.457315  1
  Ti  Ti41  1  0.440012  0.893061  0.469277  1
  Ti  Ti42  1  0.940012  0.893061  0.469277  1
  Ti  Ti43  1  0.451246  0.279875  0.433477  1
  Ti  Ti44  1  0.951246  0.279875  0.433477  1
  Ti  Ti45  1  0.515367  0.635273  0.493209  1
  Ti  Ti46  1  0.015367  0.635273  0.493209  1
  Ti  Ti47  1  0.526562  0.022374  0.457349  1
  Ti  Ti48  1  0.026562  0.022374  0.457349  1
  Ti  Ti49  1  0.678593  0.505908  0.505291  1
  Ti  Ti50  1  0.178593  0.505908  0.505291  1
  Ti  Ti51  1  0.667414  0.118869  0.541161  1
  Ti  Ti52  1  0.167414  0.118869  0.541161  1
  Ti  Ti53  1  0.742681  0.861258  0.565046  1
  Ti  Ti54  1  0.242681  0.861258  0.565046  1
  Ti  Ti55  1  0.753895  0.248172  0.529205  1
  Ti  Ti56  1  0.253895  0.248172  0.529205  1
  Ti  Ti57  1  0.417389  0.118829  0.541128  1
  Ti  Ti58  1  0.917389  0.118829  0.541128  1
  Ti  Ti59  1  0.428584  0.505930  0.505267  1
  Ti  Ti60  1  0.928584  0.505930  0.505267  1
  Ti  Ti61  1  0.492705  0.861328  0.565000  1
  Ti  Ti62  1  0.992705  0.861328  0.565000  1
  Ti  Ti63  1  0.503939  0.248142  0.529199  1
  Ti  Ti64  1  0.003939  0.248142  0.529199  1
  Ti  Ti65  1  0.656137  0.732599  0.576911  1
  Ti  Ti66  1  0.156137  0.732599  0.576911  1
  Ti  Ti67  1  0.644597  0.344995  0.612857  1
  Ti  Ti68  1  0.144597  0.344995  0.612857  1
  Ti  Ti69  1  0.719974  0.087666  0.637384  1
  Ti  Ti70  1  0.219974  0.087666  0.637384  1
  Ti  Ti71  1  0.731633  0.475065  0.600375  1
  Ti  Ti72  1  0.231633  0.475065  0.600375  1
  Ti  Ti73  1  0.394513  0.344995  0.612804  1
  Ti  Ti74  1  0.894513  0.344995  0.612804  1
  Ti  Ti75  1  0.406014  0.732606  0.576868  1
  Ti  Ti76  1  0.906014  0.732606  0.576868  1
  Ti  Ti77  1  0.469722  0.087750  0.637254  1
  Ti  Ti78  1  0.969722  0.087750  0.637254  1
  Ti  Ti79  1  0.481586  0.475051  0.600431  1
  Ti  Ti80  1  0.981586  0.475051  0.600431  1
  Ti  Ti81  1  0.633586  0.957359  0.648858  1
  Ti  Ti82  1  0.133586  0.957359  0.648858  1
  Ti  Ti83  1  0.623283  0.570523  0.684329  1
  Ti  Ti84  1  0.123283  0.570523  0.684329  1
  Ti  Ti85  1  0.696013  0.321470  0.705830  1
  Ti  Ti86  1  0.196013  0.321470  0.705830  1
  Ti  Ti87  1  0.709123  0.699644  0.673432  1
  Ti  Ti88  1  0.209123  0.699644  0.673432  1
  Ti  Ti89  1  0.372909  0.570349  0.684474  1
  Ti  Ti90  1  0.872909  0.570349  0.684474  1
  Ti  Ti91  1  0.383327  0.957117  0.648755  1
  Ti  Ti92  1  0.883327  0.957117  0.648755  1
  Ti  Ti93  1  0.445836  0.321203  0.705896  1
  Ti  Ti94  1  0.945836  0.321203  0.705896  1
  Ti  Ti95  1  0.458628  0.698582  0.672737  1
  Ti  Ti96  1  0.958628  0.698582  0.672737  1
  Al  Al97  1  0.397998  0.313160  0.338548  1
  Al  Al98  1  0.897998  0.313160  0.338548  1
  Al  Al99  1  0.408186  0.700660  0.302776  1
  Al  Al100  1  0.908186  0.700660  0.302776  1
  Al  Al101  1  0.414121  0.397255  0.287396  1
  Al  Al102  1  0.914121  0.397255  0.287396  1
  Al  Al103  1  0.403520  0.008611  0.319687  1
  Al  Al104  1  0.903520  0.008611  0.319687  1
  Al  Al105  1  0.818018  0.876578  0.332339  1
  Al  Al106  1  0.318018  0.876578  0.332339  1
  Al  Al107  1  0.828145  0.266830  0.297815  1
  Al  Al108  1  0.328145  0.266830  0.297815  1
  Al  Al109  1  0.741458  0.132682  0.308277  1
  Al  Al110  1  0.241458  0.132682  0.308277  1
  Al  Al111  1  0.728299  0.745764  0.344981  1
  Al  Al112  1  0.228299  0.745764  0.344981  1
  Al  Al113  1  0.648297  0.312158  0.337355  1
  Al  Al114  1  0.148297  0.312158  0.337355  1
  Al  Al115  1  0.658358  0.700383  0.303385  1
  Al  Al116  1  0.158358  0.700383  0.303385  1
  Al  Al117  1  0.653205  0.007130  0.319680  1
  Al  Al118  1  0.153205  0.007130  0.319680  1
  Al  Al119  1  0.642197  0.616242  0.356072  1
  Al  Al120  1  0.142197  0.616242  0.356072  1
  Al  Al121  1  0.577030  0.268488  0.298016  1
  Al  Al122  1  0.077030  0.268488  0.298016  1
  Al  Al123  1  0.568002  0.876710  0.332436  1
  Al  Al124  1  0.068002  0.876710  0.332436  1
  Al  Al125  1  0.491606  0.133426  0.308105  1
  Al  Al126  1  0.991606  0.133426  0.308105  1
  Al  Al127  1  0.478491  0.746244  0.344921  1
  Al  Al128  1  0.978491  0.746244  0.344921  1
  Al  Al129  1  0.374986  0.537559  0.409617  1
  Al  Al130  1  0.874986  0.537559  0.409617  1
  Al  Al131  1  0.386754  0.925828  0.373806  1
  Al  Al132  1  0.886754  0.925828  0.373806  1
  Al  Al133  1  0.392040  0.617054  0.356016  1
  Al  Al134  1  0.892040  0.617054  0.356016  1
  Al  Al135  1  0.381006  0.230984  0.391558  1
  Al  Al136  1  0.881006  0.230984  0.391558  1
  Al  Al137  1  0.793565  0.102550  0.403367  1
  Al  Al138  1  0.293565  0.102550  0.403367  1
  Al  Al139  1  0.804508  0.489100  0.367773  1
  Al  Al140  1  0.304508  0.489100  0.367773  1
  Al  Al141  1  0.718007  0.360464  0.379437  1
  Al  Al142  1  0.218007  0.360464  0.379437  1
  Al  Al143  1  0.706732  0.974015  0.415333  1
  Al  Al144  1  0.206732  0.974015  0.415333  1
  Al  Al145  1  0.625042  0.537715  0.409700  1
  Al  Al146  1  0.125042  0.537715  0.409700  1
  Al  Al147  1  0.636762  0.925687  0.373851  1
  Al  Al148  1  0.136762  0.925687  0.373851  1
  Al  Al149  1  0.631196  0.231692  0.391415  1
  Al  Al150  1  0.131196  0.231692  0.391415  1
  Al  Al151  1  0.619481  0.845018  0.427569  1
  Al  Al152  1  0.119481  0.845018  0.427569  1
  Al  Al153  1  0.555143  0.489269  0.367923  1
  Al  Al154  1  0.055143  0.489269  0.367923  1
  Al  Al155  1  0.543746  0.102566  0.403453  1
  Al  Al156  1  0.043746  0.102566  0.403453  1
  Al  Al157  1  0.468147  0.360322  0.379631  1
  Al  Al158  1  0.968147  0.360322  0.379631  1
  Al  Al159  1  0.456776  0.973871  0.415378  1
  Al  Al160  1  0.956776  0.973871  0.415378  1
  Al  Al161  1  0.352653  0.764291  0.481288  1
  Al  Al162  1  0.852653  0.764291  0.481288  1
  Al  Al163  1  0.363943  0.150838  0.445380  1
  Al  Al164  1  0.863943  0.150838  0.445380  1
  Al  Al165  1  0.369471  0.844993  0.427517  1
  Al  Al166  1  0.869471  0.844993  0.427517  1
  Al  Al167  1  0.358264  0.457189  0.463392  1
  Al  Al168  1  0.858264  0.457189  0.463392  1
  Al  Al169  1  0.771196  0.328243  0.475378  1
  Al  Al170  1  0.271196  0.328243  0.475378  1
  Al  Al171  1  0.782713  0.715288  0.439457  1
  Al  Al172  1  0.282713  0.715288  0.439457  1
  Al  Al173  1  0.695209  0.586305  0.451599  1
  Al  Al174  1  0.195209  0.586305  0.451599  1
  Al  Al175  1  0.684016  0.199651  0.487299  1
  Al  Al176  1  0.184016  0.199651  0.487299  1
  Al  Al177  1  0.602675  0.764297  0.481317  1
  Al  Al178  1  0.102675  0.764297  0.481317  1
  Al  Al179  1  0.614025  0.150805  0.445373  1
  Al  Al180  1  0.114025  0.150805  0.445373  1
  Al  Al181  1  0.608310  0.457142  0.463427  1
  Al  Al182  1  0.108310  0.457142  0.463427  1
  Al  Al183  1  0.597009  0.070609  0.499243  1
  Al  Al184  1  0.097009  0.070609  0.499243  1
  Al  Al185  1  0.532687  0.715317  0.439485  1
  Al  Al186  1  0.032687  0.715317  0.439485  1
  Al  Al187  1  0.521225  0.328263  0.475390  1
  Al  Al188  1  0.021225  0.328263  0.475390  1
  Al  Al189  1  0.445218  0.586347  0.451569  1
  Al  Al190  1  0.945218  0.586347  0.451569  1
  Al  Al191  1  0.433994  0.199662  0.487306  1
  Al  Al192  1  0.933994  0.199662  0.487306  1
  Al  Al193  1  0.329927  0.990398  0.553104  1
  Al  Al194  1  0.829927  0.990398  0.553104  1
  Al  Al195  1  0.341276  0.376906  0.517160  1
  Al  Al196  1  0.841276  0.376906  0.517160  1
  Al  Al197  1  0.346943  0.070594  0.499234  1
  Al  Al198  1  0.846943  0.070594  0.499234  1
  Al  Al199  1  0.335641  0.684061  0.535049  1
  Al  Al200  1  0.835641  0.684061  0.535049  1
  Al  Al201  1  0.748742  0.554898  0.546877  1
  Al  Al202  1  0.248742  0.554898  0.546877  1
  Al  Al203  1  0.759936  0.941552  0.511178  1
  Al  Al204  1  0.259936  0.941552  0.511178  1
  Al  Al205  1  0.672756  0.812960  0.523099  1
  Al  Al206  1  0.172756  0.812960  0.523099  1
  Al  Al207  1  0.661238  0.425915  0.559020  1
  Al  Al208  1  0.161238  0.425915  0.559020  1
  Al  Al209  1  0.580008  0.990365  0.553096  1
  Al  Al210  1  0.080008  0.990365  0.553096  1
  Al  Al211  1  0.591298  0.376912  0.517189  1
  Al  Al212  1  0.091298  0.376912  0.517189  1
  Al  Al213  1  0.585688  0.684014  0.535085  1
  Al  Al214  1  0.085688  0.684014  0.535085  1
  Al  Al215  1  0.574480  0.296210  0.570959  1
  Al  Al216  1  0.074480  0.296210  0.570959  1
  Al  Al217  1  0.509958  0.941541  0.511171  1
  Al  Al218  1  0.009958  0.941541  0.511171  1
  Al  Al219  1  0.498734  0.554856  0.546907  1
  Al  Al220  1  0.998734  0.554856  0.546907  1
  Al  Al221  1  0.422726  0.812940  0.523086  1
  Al  Al222  1  0.922726  0.812940  0.523086  1
  Al  Al223  1  0.411265  0.425886  0.558991  1
  Al  Al224  1  0.911265  0.425886  0.558991  1
  Al  Al225  1  0.307190  0.215516  0.624626  1
  Al  Al226  1  0.807190  0.215516  0.624626  1
  Al  Al227  1  0.318910  0.603488  0.588776  1
  Al  Al228  1  0.818910  0.603488  0.588776  1
  Al  Al229  1  0.324470  0.296185  0.570908  1
  Al  Al230  1  0.824470  0.296185  0.570908  1
  Al  Al231  1  0.312756  0.909511  0.607062  1
  Al  Al232  1  0.812756  0.909511  0.607062  1
  Al  Al233  1  0.725945  0.780739  0.619039  1
  Al  Al234  1  0.225945  0.780739  0.619039  1
  Al  Al235  1  0.737220  0.167188  0.583143  1
  Al  Al236  1  0.237220  0.167188  0.583143  1
  Al  Al237  1  0.650387  0.038653  0.595109  1
  Al  Al238  1  0.150387  0.038653  0.595109  1
  Al  Al239  1  0.639443  0.652103  0.630704  1
  Al  Al240  1  0.139443  0.652103  0.630704  1
  Al  Al241  1  0.557197  0.215375  0.624671  1
  Al  Al242  1  0.057197  0.215375  0.624671  1
  Al  Al243  1  0.568966  0.603644  0.588859  1
  Al  Al244  1  0.068966  0.603644  0.588859  1
  Al  Al245  1  0.562946  0.910219  0.606918  1
  Al  Al246  1  0.062946  0.910219  0.606918  1
  Al  Al247  1  0.551912  0.524149  0.642460  1
  Al  Al248  1  0.051912  0.524149  0.642460  1
  Al  Al249  1  0.487176  0.167332  0.583099  1
  Al  Al250  1  0.987176  0.167332  0.583099  1
  Al  Al251  1  0.475804  0.780881  0.618846  1
  Al  Al252  1  0.975804  0.780881  0.618846  1
  Al  Al253  1  0.400206  0.038637  0.595023  1
  Al  Al254  1  0.900206  0.038637  0.595023  1
  Al  Al255  1  0.388808  0.651934  0.630553  1
  Al  Al256  1  0.888808  0.651934  0.630553  1
  Al  Al257  1  0.285594  0.440820  0.695091  1
  Al  Al258  1  0.785594  0.440820  0.695091  1
  Al  Al259  1  0.295655  0.829045  0.661122  1
  Al  Al260  1  0.795655  0.829045  0.661122  1
  Al  Al261  1  0.301755  0.524961  0.642405  1
  Al  Al262  1  0.801755  0.524961  0.642405  1
  Al  Al263  1  0.290747  0.134073  0.678797  1
  Al  Al264  1  0.790747  0.134073  0.678797  1
  Al  Al265  1  0.702494  0.008521  0.690200  1
  Al  Al266  1  0.202494  0.008521  0.690200  1
  Al  Al267  1  0.715653  0.395439  0.653496  1
  Al  Al268  1  0.215653  0.395439  0.653496  1
  Al  Al269  1  0.625933  0.264625  0.666137  1
  Al  Al270  1  0.125933  0.264625  0.666137  1
  Al  Al271  1  0.615807  0.874373  0.700661  1
  Al  Al272  1  0.115807  0.874373  0.700661  1
  Al  Al273  1  0.535765  0.440543  0.695701  1
  Al  Al274  1  0.035765  0.440543  0.695701  1
  Al  Al275  1  0.545953  0.828043  0.659929  1
  Al  Al276  1  0.045953  0.828043  0.659929  1
  Al  Al277  1  0.540432  0.132592  0.678789  1
  Al  Al278  1  0.040432  0.132592  0.678789  1
  Al  Al279  1  0.529830  0.743948  0.711081  1
  Al  Al280  1  0.029830  0.743948  0.711081  1
  Al  Al281  1  0.465460  0.394959  0.653555  1
  Al  Al282  1  0.965460  0.394959  0.653555  1
  Al  Al283  1  0.452346  0.007777  0.690372  1
  Al  Al284  1  0.952346  0.007777  0.690372  1
  Al  Al285  1  0.375950  0.264493  0.666040  1
  Al  Al286  1  0.875950  0.264493  0.666040  1
  Al  Al287  1  0.366922  0.872715  0.700460  1
  Al  Al288  1  0.866922  0.872715  0.700460  1
