# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88753332
_cell_length_b   25.42333986
_cell_length_c   47.59055112
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.10265598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti162 Al162'
_cell_volume   11876.4553575
_cell_formula_units_Z   162
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  0.745019  0.818864  0.293659  1
  Ti  Ti2  1  0.411686  0.652198  0.293659  1
  Ti  Ti3  1  0.370092  0.811064  0.308218  1
  Ti  Ti4  1  0.745019  0.318864  0.293659  1
  Ti  Ti5  1  0.703426  0.477731  0.308218  1
  Ti  Ti6  1  0.651344  0.639943  0.323178  1
  Ti  Ti7  1  0.078353  0.485531  0.293659  1
  Ti  Ti8  1  0.036759  0.644397  0.308218  1
  Ti  Ti9  1  0.984678  0.806609  0.323178  1
  Ti  Ti10  1  0.411686  0.152198  0.293659  1
  Ti  Ti11  1  0.370092  0.311064  0.308218  1
  Ti  Ti12  1  0.318011  0.473276  0.323178  1
  Ti  Ti13  1  0.703426  0.977731  0.308218  1
  Ti  Ti14  1  0.651344  0.139943  0.323178  1
  Ti  Ti15  1  0.078353  0.985531  0.293659  1
  Ti  Ti16  1  0.036759  0.144397  0.308218  1
  Ti  Ti17  1  0.984678  0.306609  0.323178  1
  Ti  Ti18  1  0.318011  0.973276  0.323178  1
  Ti  Ti19  1  0.602949  0.800903  0.339499  1
  Ti  Ti20  1  0.269616  0.634236  0.339499  1
  Ti  Ti21  1  0.219968  0.795565  0.355364  1
  Ti  Ti22  1  0.602949  0.300903  0.339499  1
  Ti  Ti23  1  0.553301  0.462232  0.355364  1
  Ti  Ti24  1  0.504330  0.622950  0.370910  1
  Ti  Ti25  1  0.936282  0.467570  0.339499  1
  Ti  Ti26  1  0.886634  0.628898  0.355364  1
  Ti  Ti27  1  0.837663  0.789617  0.370910  1
  Ti  Ti28  1  0.269616  0.134236  0.339499  1
  Ti  Ti29  1  0.219968  0.295565  0.355364  1
  Ti  Ti30  1  0.170996  0.456283  0.370910  1
  Ti  Ti31  1  0.553301  0.962232  0.355364  1
  Ti  Ti32  1  0.504330  0.122950  0.370910  1
  Ti  Ti33  1  0.936282  0.967570  0.339499  1
  Ti  Ti34  1  0.886634  0.128898  0.355364  1
  Ti  Ti35  1  0.837663  0.289617  0.370910  1
  Ti  Ti36  1  0.170996  0.956283  0.370910  1
  Ti  Ti37  1  0.454412  0.784631  0.387402  1
  Ti  Ti38  1  0.121079  0.617964  0.387402  1
  Ti  Ti39  1  0.071477  0.778908  0.403112  1
  Ti  Ti40  1  0.454412  0.284631  0.387402  1
  Ti  Ti41  1  0.404810  0.445575  0.403112  1
  Ti  Ti42  1  0.355396  0.606610  0.418977  1
  Ti  Ti43  1  0.787745  0.451298  0.387402  1
  Ti  Ti44  1  0.738143  0.612241  0.403112  1
  Ti  Ti45  1  0.688730  0.773276  0.418977  1
  Ti  Ti46  1  0.121079  0.117964  0.387402  1
  Ti  Ti47  1  0.071477  0.278908  0.403112  1
  Ti  Ti48  1  0.022063  0.439943  0.418977  1
  Ti  Ti49  1  0.404810  0.945575  0.403112  1
  Ti  Ti50  1  0.355396  0.106610  0.418977  1
  Ti  Ti51  1  0.787745  0.951298  0.387402  1
  Ti  Ti52  1  0.738143  0.112241  0.403112  1
  Ti  Ti53  1  0.688730  0.273276  0.418977  1
  Ti  Ti54  1  0.022063  0.939943  0.418977  1
  Ti  Ti55  1  0.305782  0.767860  0.435010  1
  Ti  Ti56  1  0.972449  0.601193  0.435010  1
  Ti  Ti57  1  0.922849  0.762283  0.450899  1
  Ti  Ti58  1  0.305782  0.267860  0.435010  1
  Ti  Ti59  1  0.256183  0.428950  0.450899  1
  Ti  Ti60  1  0.206652  0.590034  0.466769  1
  Ti  Ti61  1  0.639116  0.434527  0.435010  1
  Ti  Ti62  1  0.589516  0.595616  0.450899  1
  Ti  Ti63  1  0.539986  0.756700  0.466769  1
  Ti  Ti64  1  0.972449  0.101193  0.435010  1
  Ti  Ti65  1  0.922849  0.262283  0.450899  1
  Ti  Ti66  1  0.873319  0.423367  0.466769  1
  Ti  Ti67  1  0.256183  0.928950  0.450899  1
  Ti  Ti68  1  0.206652  0.090034  0.466769  1
  Ti  Ti69  1  0.639116  0.934527  0.435010  1
  Ti  Ti70  1  0.589516  0.095616  0.450899  1
  Ti  Ti71  1  0.539986  0.256700  0.466769  1
  Ti  Ti72  1  0.873319  0.923367  0.466769  1
  Ti  Ti73  1  0.157100  0.751249  0.482783  1
  Ti  Ti74  1  0.823767  0.584582  0.482783  1
  Ti  Ti75  1  0.774199  0.745676  0.498672  1
  Ti  Ti76  1  0.157100  0.251249  0.482783  1
  Ti  Ti77  1  0.107533  0.412343  0.498672  1
  Ti  Ti78  1  0.057966  0.573437  0.514562  1
  Ti  Ti79  1  0.490433  0.417915  0.482783  1
  Ti  Ti80  1  0.440866  0.579010  0.498672  1
  Ti  Ti81  1  0.391299  0.740104  0.514562  1
  Ti  Ti82  1  0.823767  0.084582  0.482783  1
  Ti  Ti83  1  0.774199  0.245676  0.498672  1
  Ti  Ti84  1  0.724632  0.406771  0.514562  1
  Ti  Ti85  1  0.107533  0.912343  0.498672  1
  Ti  Ti86  1  0.057966  0.073437  0.514562  1
  Ti  Ti87  1  0.490433  0.917915  0.482783  1
  Ti  Ti88  1  0.440866  0.079010  0.498672  1
  Ti  Ti89  1  0.391299  0.240104  0.514562  1
  Ti  Ti90  1  0.724632  0.906771  0.514562  1
  Ti  Ti91  1  0.008413  0.734652  0.530575  1
  Ti  Ti92  1  0.675080  0.567986  0.530575  1
  Ti  Ti93  1  0.625550  0.729070  0.546446  1
  Ti  Ti94  1  0.008413  0.234652  0.530575  1
  Ti  Ti95  1  0.958883  0.395736  0.546446  1
  Ti  Ti96  1  0.909283  0.556826  0.562335  1
  Ti  Ti97  1  0.341746  0.401319  0.530575  1
  Ti  Ti98  1  0.292216  0.562403  0.546446  1
  Ti  Ti99  1  0.242617  0.723493  0.562335  1
  Ti  Ti100  1  0.675080  0.067986  0.530575  1
  Ti  Ti101  1  0.625550  0.229070  0.546446  1
  Ti  Ti102  1  0.575950  0.390159  0.562335  1
  Ti  Ti103  1  0.958883  0.895736  0.546446  1
  Ti  Ti104  1  0.909283  0.056826  0.562335  1
  Ti  Ti105  1  0.341746  0.901319  0.530575  1
  Ti  Ti106  1  0.292216  0.062403  0.546446  1
  Ti  Ti107  1  0.242617  0.223493  0.562335  1
  Ti  Ti108  1  0.575950  0.890159  0.562335  1
  Ti  Ti109  1  0.859669  0.718077  0.578367  1
  Ti  Ti110  1  0.526336  0.551410  0.578367  1
  Ti  Ti111  1  0.476922  0.712445  0.594232  1
  Ti  Ti112  1  0.859669  0.218077  0.578367  1
  Ti  Ti113  1  0.810255  0.379112  0.594232  1
  Ti  Ti114  1  0.760654  0.540055  0.609943  1
  Ti  Ti115  1  0.193002  0.384743  0.578367  1
  Ti  Ti116  1  0.143589  0.545778  0.594232  1
  Ti  Ti117  1  0.093987  0.706722  0.609943  1
  Ti  Ti118  1  0.526336  0.051410  0.578367  1
  Ti  Ti119  1  0.476922  0.212445  0.594232  1
  Ti  Ti120  1  0.427320  0.373388  0.609943  1
  Ti  Ti121  1  0.810255  0.879112  0.594232  1
  Ti  Ti122  1  0.760654  0.040055  0.609943  1
  Ti  Ti123  1  0.193002  0.884743  0.578367  1
  Ti  Ti124  1  0.143589  0.045778  0.594232  1
  Ti  Ti125  1  0.093987  0.206722  0.609943  1
  Ti  Ti126  1  0.427320  0.873388  0.609943  1
  Ti  Ti127  1  0.710736  0.701736  0.626435  1
  Ti  Ti128  1  0.377403  0.535070  0.626435  1
  Ti  Ti129  1  0.328431  0.695788  0.641981  1
  Ti  Ti130  1  0.710736  0.201736  0.626435  1
  Ti  Ti131  1  0.661764  0.362454  0.641981  1
  Ti  Ti132  1  0.612117  0.523783  0.657846  1
  Ti  Ti133  1  0.044069  0.368403  0.626435  1
  Ti  Ti134  1  0.995098  0.529121  0.641981  1
  Ti  Ti135  1  0.945450  0.690450  0.657846  1
  Ti  Ti136  1  0.377403  0.035070  0.626435  1
  Ti  Ti137  1  0.328431  0.195788  0.641981  1
  Ti  Ti138  1  0.278783  0.357117  0.657846  1
  Ti  Ti139  1  0.661764  0.862454  0.641981  1
  Ti  Ti140  1  0.612117  0.023783  0.657846  1
  Ti  Ti141  1  0.044069  0.868403  0.626435  1
  Ti  Ti142  1  0.995098  0.029121  0.641981  1
  Ti  Ti143  1  0.945450  0.190450  0.657846  1
  Ti  Ti144  1  0.278783  0.857117  0.657846  1
  Ti  Ti145  1  0.563721  0.684743  0.674167  1
  Ti  Ti146  1  0.230388  0.518077  0.674167  1
  Ti  Ti147  1  0.178306  0.680289  0.689127  1
  Ti  Ti148  1  0.563721  0.184743  0.674167  1
  Ti  Ti149  1  0.511640  0.346955  0.689127  1
  Ti  Ti150  1  0.470046  0.505822  0.703686  1
  Ti  Ti151  1  0.897054  0.351410  0.674167  1
  Ti  Ti152  1  0.844973  0.513622  0.689127  1
  Ti  Ti153  1  0.803379  0.672489  0.703686  1
  Ti  Ti154  1  0.230388  0.018077  0.674167  1
  Ti  Ti155  1  0.178306  0.180289  0.689127  1
  Ti  Ti156  1  0.136713  0.339155  0.703686  1
  Ti  Ti157  1  0.511640  0.846955  0.689127  1
  Ti  Ti158  1  0.470046  0.005822  0.703686  1
  Ti  Ti159  1  0.897054  0.851410  0.674167  1
  Ti  Ti160  1  0.844973  0.013622  0.689127  1
  Ti  Ti161  1  0.803379  0.172489  0.703686  1
  Ti  Ti162  1  0.136713  0.839155  0.703686  1
  Al  Al163  1  0.820841  0.722927  0.322951  1
  Al  Al164  1  0.487508  0.556260  0.322951  1
  Al  Al165  1  0.582127  0.734307  0.293193  1
  Al  Al166  1  0.820841  0.222927  0.322951  1
  Al  Al167  1  0.915461  0.400973  0.293193  1
  Al  Al168  1  0.865054  0.562763  0.307860  1
  Al  Al169  1  0.154174  0.389594  0.322951  1
  Al  Al170  1  0.248794  0.567640  0.293193  1
  Al  Al171  1  0.198387  0.729430  0.307860  1
  Al  Al172  1  0.487508  0.056260  0.322951  1
  Al  Al173  1  0.582127  0.234307  0.293193  1
  Al  Al174  1  0.531721  0.396097  0.307860  1
  Al  Al175  1  0.915461  0.900973  0.293193  1
  Al  Al176  1  0.865054  0.062763  0.307860  1
  Al  Al177  1  0.154174  0.889594  0.322951  1
  Al  Al178  1  0.248794  0.067640  0.293193  1
  Al  Al179  1  0.198387  0.229430  0.307860  1
  Al  Al180  1  0.531721  0.896097  0.307860  1
  Al  Al181  1  0.670749  0.706527  0.371136  1
  Al  Al182  1  0.337416  0.539861  0.371136  1
  Al  Al183  1  0.435628  0.717869  0.340369  1
  Al  Al184  1  0.670749  0.206527  0.371136  1
  Al  Al185  1  0.768962  0.384536  0.340369  1
  Al  Al186  1  0.720365  0.545481  0.355483  1
  Al  Al187  1  0.004082  0.373194  0.371136  1
  Al  Al188  1  0.102295  0.551203  0.340369  1
  Al  Al189  1  0.053698  0.712148  0.355483  1
  Al  Al190  1  0.337416  0.039861  0.371136  1
  Al  Al191  1  0.435628  0.217869  0.340369  1
  Al  Al192  1  0.387031  0.378814  0.355483  1
  Al  Al193  1  0.768962  0.884536  0.340369  1
  Al  Al194  1  0.720365  0.045481  0.355483  1
  Al  Al195  1  0.004082  0.873194  0.371136  1
  Al  Al196  1  0.102295  0.051203  0.340369  1
  Al  Al197  1  0.053698  0.212148  0.355483  1
  Al  Al198  1  0.387031  0.878814  0.355483  1
  Al  Al199  1  0.521923  0.689904  0.418936  1
  Al  Al200  1  0.188589  0.523237  0.418936  1
  Al  Al201  1  0.287847  0.701066  0.387284  1
  Al  Al202  1  0.521923  0.189904  0.418936  1
  Al  Al203  1  0.621180  0.367733  0.387284  1
  Al  Al204  1  0.571375  0.528931  0.403117  1
  Al  Al205  1  0.855256  0.356570  0.418936  1
  Al  Al206  1  0.954514  0.534400  0.387284  1
  Al  Al207  1  0.904708  0.695598  0.403117  1
  Al  Al208  1  0.188589  0.023237  0.418936  1
  Al  Al209  1  0.287847  0.201066  0.387284  1
  Al  Al210  1  0.238041  0.362264  0.403117  1
  Al  Al211  1  0.621180  0.867733  0.387284  1
  Al  Al212  1  0.571375  0.028931  0.403117  1
  Al  Al213  1  0.855256  0.856570  0.418936  1
  Al  Al214  1  0.954514  0.034400  0.387284  1
  Al  Al215  1  0.904708  0.195598  0.403117  1
  Al  Al216  1  0.238041  0.862264  0.403117  1
  Al  Al217  1  0.373302  0.673380  0.466791  1
  Al  Al218  1  0.039969  0.506714  0.466791  1
  Al  Al219  1  0.139196  0.684558  0.435033  1
  Al  Al220  1  0.373302  0.173380  0.466791  1
  Al  Al221  1  0.472529  0.351225  0.435033  1
  Al  Al222  1  0.422834  0.512279  0.450891  1
  Al  Al223  1  0.706636  0.340047  0.466791  1
  Al  Al224  1  0.805863  0.517891  0.435033  1
  Al  Al225  1  0.756168  0.678946  0.450891  1
  Al  Al226  1  0.039969  0.006714  0.466791  1
  Al  Al227  1  0.139196  0.184558  0.435033  1
  Al  Al228  1  0.089501  0.345612  0.450891  1
  Al  Al229  1  0.472529  0.851225  0.435033  1
  Al  Al230  1  0.422834  0.012279  0.450891  1
  Al  Al231  1  0.706636  0.840047  0.466791  1
  Al  Al232  1  0.805863  0.017891  0.435033  1
  Al  Al233  1  0.756168  0.178946  0.450891  1
  Al  Al234  1  0.089501  0.845612  0.450891  1
  Al  Al235  1  0.224595  0.656781  0.514572  1
  Al  Al236  1  0.891262  0.490114  0.514572  1
  Al  Al237  1  0.990470  0.667905  0.482773  1
  Al  Al238  1  0.224595  0.156781  0.514572  1
  Al  Al239  1  0.323804  0.334572  0.482773  1
  Al  Al240  1  0.274199  0.495676  0.498672  1
  Al  Al241  1  0.557928  0.323447  0.514572  1
  Al  Al242  1  0.657137  0.501239  0.482773  1
  Al  Al243  1  0.607533  0.662343  0.498672  1
  Al  Al244  1  0.891262  0.990114  0.514572  1
  Al  Al245  1  0.990470  0.167905  0.482773  1
  Al  Al246  1  0.940866  0.329010  0.498672  1
  Al  Al247  1  0.323804  0.834572  0.482773  1
  Al  Al248  1  0.274199  0.995676  0.498672  1
  Al  Al249  1  0.557928  0.823447  0.514572  1
  Al  Al250  1  0.657137  1.001239  0.482773  1
  Al  Al251  1  0.607533  0.162343  0.498672  1
  Al  Al252  1  0.940866  0.829010  0.498672  1
  Al  Al253  1  0.075870  0.640128  0.562311  1
  Al  Al254  1  0.742536  0.473461  0.562311  1
  Al  Al255  1  0.841763  0.651306  0.530554  1
  Al  Al256  1  0.075870  0.140128  0.562311  1
  Al  Al257  1  0.175096  0.317972  0.530554  1
  Al  Al258  1  0.125565  0.479074  0.546454  1
  Al  Al259  1  0.409203  0.306795  0.562311  1
  Al  Al260  1  0.508430  0.484639  0.530554  1
  Al  Al261  1  0.458898  0.645741  0.546454  1
  Al  Al262  1  0.742536  0.973461  0.562311  1
  Al  Al263  1  0.841763  0.151306  0.530554  1
  Al  Al264  1  0.792231  0.312407  0.546454  1
  Al  Al265  1  0.175096  0.817972  0.530554  1
  Al  Al266  1  0.125565  0.979074  0.546454  1
  Al  Al267  1  0.409203  0.806795  0.562311  1
  Al  Al268  1  0.508430  0.984639  0.530554  1
  Al  Al269  1  0.458898  0.145741  0.546454  1
  Al  Al270  1  0.792231  0.812407  0.546454  1
  Al  Al271  1  0.927219  0.623620  0.610061  1
  Al  Al272  1  0.593885  0.456953  0.610061  1
  Al  Al273  1  0.693143  0.634783  0.578409  1
  Al  Al274  1  0.927219  0.123620  0.610061  1
  Al  Al275  1  0.026476  0.301449  0.578409  1
  Al  Al276  1  0.977024  0.462422  0.594228  1
  Al  Al277  1  0.260552  0.290286  0.610061  1
  Al  Al278  1  0.359810  0.468116  0.578409  1
  Al  Al279  1  0.310358  0.629089  0.594228  1
  Al  Al280  1  0.593885  0.956953  0.610061  1
  Al  Al281  1  0.693143  0.134783  0.578409  1
  Al  Al282  1  0.643691  0.295755  0.594228  1
  Al  Al283  1  0.026476  0.801449  0.578409  1
  Al  Al284  1  0.977024  0.962422  0.594228  1
  Al  Al285  1  0.260552  0.790286  0.610061  1
  Al  Al286  1  0.359810  0.968116  0.578409  1
  Al  Al287  1  0.310358  0.129089  0.594228  1
  Al  Al288  1  0.643691  0.795755  0.594228  1
  Al  Al289  1  0.779437  0.606817  0.656975  1
  Al  Al290  1  0.446104  0.440150  0.656975  1
  Al  Al291  1  0.544317  0.618159  0.626209  1
  Al  Al292  1  0.779437  0.106817  0.656975  1
  Al  Al293  1  0.877650  0.284825  0.626209  1
  Al  Al294  1  0.828034  0.445872  0.641861  1
  Al  Al295  1  0.112771  0.273483  0.656975  1
  Al  Al296  1  0.210983  0.451492  0.626209  1
  Al  Al297  1  0.161367  0.612538  0.641861  1
  Al  Al298  1  0.446104  0.940150  0.656975  1
  Al  Al299  1  0.544317  0.118159  0.626209  1
  Al  Al300  1  0.494701  0.279205  0.641861  1
  Al  Al301  1  0.877650  0.784825  0.626209  1
  Al  Al302  1  0.828034  0.945872  0.641861  1
  Al  Al303  1  0.112771  0.773483  0.656975  1
  Al  Al304  1  0.210983  0.951492  0.626209  1
  Al  Al305  1  0.161367  0.112538  0.641861  1
  Al  Al306  1  0.494701  0.779205  0.641861  1
  Al  Al307  1  0.632938  0.590380  0.704152  1
  Al  Al308  1  0.299605  0.423713  0.704152  1
  Al  Al309  1  0.394225  0.601759  0.674394  1
  Al  Al310  1  0.632938  0.090380  0.704152  1
  Al  Al311  1  0.727558  0.268426  0.674394  1
  Al  Al312  1  0.683345  0.428589  0.689485  1
  Al  Al313  1  0.966272  0.257046  0.704152  1
  Al  Al314  1  0.060891  0.435092  0.674394  1
  Al  Al315  1  0.016678  0.595256  0.689485  1
  Al  Al316  1  0.299605  0.923713  0.704152  1
  Al  Al317  1  0.394225  0.101759  0.674394  1
  Al  Al318  1  0.350011  0.261923  0.689485  1
  Al  Al319  1  0.727558  0.768426  0.674394  1
  Al  Al320  1  0.683345  0.928589  0.689485  1
  Al  Al321  1  0.966272  0.757046  0.704152  1
  Al  Al322  1  0.060891  0.935092  0.674394  1
  Al  Al323  1  0.016678  0.095256  0.689485  1
  Al  Al324  1  0.350011  0.761923  0.689485  1
