# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91661176
_cell_length_b   35.54852436
_cell_length_c   52.28170130
_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   'Ti72 Al144'
_cell_volume   7279.16917345
_cell_formula_units_Z   72
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  0.503622  0.279655  0.327493  1
  Ti  Ti2  1  0.503622  0.610086  0.301496  1
  Ti  Ti3  1  0.503622  0.937863  0.276850  1
  Ti  Ti4  1  0.003622  0.333902  0.323341  1
  Ti  Ti5  1  0.003622  0.663242  0.297482  1
  Ti  Ti6  1  0.003622  0.991039  0.273043  1
  Ti  Ti7  1  0.003622  0.115168  0.340043  1
  Ti  Ti8  1  0.003622  0.444482  0.314955  1
  Ti  Ti9  1  0.003622  0.773750  0.289279  1
  Ti  Ti10  1  0.503622  0.169167  0.335890  1
  Ti  Ti11  1  0.503622  0.498752  0.310915  1
  Ti  Ti12  1  0.503622  0.827260  0.285214  1
  Ti  Ti13  1  0.503622  0.292268  0.404619  1
  Ti  Ti14  1  0.503622  0.621884  0.379071  1
  Ti  Ti15  1  0.503622  0.950112  0.354106  1
  Ti  Ti16  1  0.003622  0.346914  0.400397  1
  Ti  Ti17  1  0.003622  0.676249  0.374935  1
  Ti  Ti18  1  0.003622  0.004999  0.349634  1
  Ti  Ti19  1  0.003622  0.127975  0.417538  1
  Ti  Ti20  1  0.003622  0.457121  0.391858  1
  Ti  Ti21  1  0.003622  0.785977  0.366546  1
  Ti  Ti22  1  0.503622  0.182355  0.413207  1
  Ti  Ti23  1  0.503622  0.511889  0.387578  1
  Ti  Ti24  1  0.503622  0.840312  0.362409  1
  Ti  Ti25  1  0.503622  0.305252  0.481691  1
  Ti  Ti26  1  0.503622  0.634470  0.456289  1
  Ti  Ti27  1  0.503622  0.963388  0.430806  1
  Ti  Ti28  1  0.003622  0.359847  0.477401  1
  Ti  Ti29  1  0.003622  0.688895  0.452153  1
  Ti  Ti30  1  0.003622  0.018069  0.426389  1
  Ti  Ti31  1  0.003622  0.140800  0.494719  1
  Ti  Ti32  1  0.003622  0.469946  0.468844  1
  Ti  Ti33  1  0.003622  0.798795  0.443745  1
  Ti  Ti34  1  0.503622  0.195271  0.490406  1
  Ti  Ti35  1  0.503622  0.524507  0.464658  1
  Ti  Ti36  1  0.503622  0.853253  0.439533  1
  Ti  Ti37  1  0.503622  0.318264  0.558687  1
  Ti  Ti38  1  0.503622  0.647126  0.533455  1
  Ti  Ti39  1  0.503622  0.976358  0.507788  1
  Ti  Ti40  1  0.003622  0.372813  0.554408  1
  Ti  Ti41  1  0.003622  0.701629  0.529304  1
  Ti  Ti42  1  0.003622  0.030869  0.503465  1
  Ti  Ti43  1  0.003622  0.153571  0.571845  1
  Ti  Ti44  1  0.003622  0.482764  0.545947  1
  Ti  Ti45  1  0.003622  0.811691  0.520797  1
  Ti  Ti46  1  0.503622  0.208160  0.567470  1
  Ti  Ti47  1  0.503622  0.537189  0.541798  1
  Ti  Ti48  1  0.503622  0.866312  0.516510  1
  Ti  Ti49  1  0.503622  0.331378  0.635649  1
  Ti  Ti50  1  0.503622  0.659648  0.610616  1
  Ti  Ti51  1  0.503622  0.989317  0.584951  1
  Ti  Ti52  1  0.003622  0.385717  0.631510  1
  Ti  Ti53  1  0.003622  0.714337  0.606374  1
  Ti  Ti54  1  0.003622  0.043728  0.580631  1
  Ti  Ti55  1  0.003622  0.166452  0.648892  1
  Ti  Ti56  1  0.003622  0.495503  0.623152  1
  Ti  Ti57  1  0.003622  0.824628  0.597728  1
  Ti  Ti58  1  0.503622  0.221191  0.644324  1
  Ti  Ti59  1  0.503622  0.549845  0.619020  1
  Ti  Ti60  1  0.503622  0.879334  0.593505  1
  Ti  Ti61  1  0.503622  0.344576  0.712869  1
  Ti  Ti62  1  0.503622  0.672182  0.687602  1
  Ti  Ti63  1  0.503622  1.002498  0.662176  1
  Ti  Ti64  1  0.003622  0.398029  0.708780  1
  Ti  Ti65  1  0.003622  0.727139  0.683006  1
  Ti  Ti66  1  0.003622  0.056687  0.658119  1
  Ti  Ti67  1  0.003622  0.181475  0.724562  1
  Ti  Ti68  1  0.003622  0.508476  0.700404  1
  Ti  Ti69  1  0.003622  0.837694  0.674740  1
  Ti  Ti70  1  0.503622  0.234028  0.720953  1
  Ti  Ti71  1  0.503622  0.561893  0.696481  1
  Ti  Ti72  1  0.503622  0.891920  0.670588  1
  Al  Al73  1  0.503622  0.044998  0.271245  1
  Al  Al74  1  0.503622  0.389264  0.319578  1
  Al  Al75  1  0.503622  0.718494  0.293397  1
  Al  Al76  1  0.003622  0.053291  0.306947  1
  Al  Al77  1  0.003622  0.383220  0.282643  1
  Al  Al78  1  0.003622  0.724736  0.332055  1
  Al  Al79  1  0.503622  0.328276  0.286109  1
  Al  Al80  1  0.503622  0.670362  0.336367  1
  Al  Al81  1  0.503622  0.998056  0.311681  1
  Al  Al82  1  0.003622  0.273028  0.290321  1
  Al  Al83  1  0.003622  0.615466  0.340473  1
  Al  Al84  1  0.003622  0.943224  0.315752  1
  Al  Al85  1  0.003622  0.224453  0.332148  1
  Al  Al86  1  0.003622  0.554589  0.306783  1
  Al  Al87  1  0.003622  0.882549  0.280971  1
  Al  Al88  1  0.503622  0.218379  0.295168  1
  Al  Al89  1  0.503622  0.547765  0.271012  1
  Al  Al90  1  0.503622  0.888843  0.319617  1
  Al  Al91  1  0.003622  0.163376  0.298504  1
  Al  Al92  1  0.003622  0.493086  0.273694  1
  Al  Al93  1  0.003622  0.834370  0.323902  1
  Al  Al94  1  0.503622  0.108513  0.302160  1
  Al  Al95  1  0.503622  0.437975  0.277784  1
  Al  Al96  1  0.503622  0.779300  0.328081  1
  Al  Al97  1  0.503622  0.060158  0.344916  1
  Al  Al98  1  0.503622  0.402003  0.396156  1
  Al  Al99  1  0.503622  0.731118  0.370758  1
  Al  Al100  1  0.003622  0.066732  0.383341  1
  Al  Al101  1  0.003622  0.395533  0.357630  1
  Al  Al102  1  0.003622  0.737477  0.409370  1
  Al  Al103  1  0.503622  0.340598  0.361881  1
  Al  Al104  1  0.503622  0.682756  0.413543  1
  Al  Al105  1  0.503622  0.011714  0.387991  1
  Al  Al106  1  0.003622  0.285732  0.366094  1
  Al  Al107  1  0.003622  0.627975  0.417695  1
  Al  Al108  1  0.003622  0.956668  0.392420  1
  Al  Al109  1  0.003622  0.237292  0.408893  1
  Al  Al110  1  0.003622  0.566906  0.383322  1
  Al  Al111  1  0.003622  0.895195  0.358279  1
  Al  Al112  1  0.503622  0.230783  0.370265  1
  Al  Al113  1  0.503622  0.560764  0.344684  1
  Al  Al114  1  0.503622  0.901678  0.396782  1
  Al  Al115  1  0.003622  0.175952  0.374568  1
  Al  Al116  1  0.003622  0.505674  0.349186  1
  Al  Al117  1  0.003622  0.846937  0.400971  1
  Al  Al118  1  0.503622  0.121324  0.378836  1
  Al  Al119  1  0.503622  0.450507  0.353479  1
  Al  Al120  1  0.503622  0.792174  0.405181  1
  Al  Al121  1  0.503622  0.073039  0.421948  1
  Al  Al122  1  0.503622  0.414897  0.473096  1
  Al  Al123  1  0.503622  0.743846  0.447964  1
  Al  Al124  1  0.003622  0.079455  0.460524  1
  Al  Al125  1  0.003622  0.408450  0.434612  1
  Al  Al126  1  0.003622  0.750232  0.486531  1
  Al  Al127  1  0.503622  0.353486  0.438890  1
  Al  Al128  1  0.503622  0.695439  0.490722  1
  Al  Al129  1  0.503622  0.024622  0.464935  1
  Al  Al130  1  0.003622  0.298616  0.443165  1
  Al  Al131  1  0.003622  0.640619  0.494890  1
  Al  Al132  1  0.003622  0.969755  0.469258  1
  Al  Al133  1  0.003622  0.250253  0.486046  1
  Al  Al134  1  0.003622  0.579494  0.460463  1
  Al  Al135  1  0.003622  0.908310  0.435208  1
  Al  Al136  1  0.503622  0.243761  0.447490  1
  Al  Al137  1  0.503622  0.573209  0.421888  1
  Al  Al138  1  0.503622  0.914836  0.473654  1
  Al  Al139  1  0.003622  0.188998  0.451830  1
  Al  Al140  1  0.003622  0.518319  0.426108  1
  Al  Al141  1  0.003622  0.859948  0.478017  1
  Al  Al142  1  0.503622  0.134223  0.456120  1
  Al  Al143  1  0.503622  0.463434  0.430329  1
  Al  Al144  1  0.503622  0.805055  0.482299  1
  Al  Al145  1  0.503622  0.085836  0.499089  1
  Al  Al146  1  0.503622  0.427795  0.550152  1
  Al  Al147  1  0.503622  0.756653  0.525084  1
  Al  Al148  1  0.003622  0.092228  0.537657  1
  Al  Al149  1  0.003622  0.421360  0.511620  1
  Al  Al150  1  0.003622  0.763042  0.563588  1
  Al  Al151  1  0.503622  0.366490  0.515895  1
  Al  Al152  1  0.503622  0.708102  0.567859  1
  Al  Al153  1  0.503622  0.037453  0.542051  1
  Al  Al154  1  0.003622  0.311594  0.520197  1
  Al  Al155  1  0.003622  0.653264  0.572040  1
  Al  Al156  1  0.003622  0.982669  0.546348  1
  Al  Al157  1  0.003622  0.263209  0.563067  1
  Al  Al158  1  0.003622  0.592154  0.537626  1
  Al  Al159  1  0.003622  0.921346  0.512153  1
  Al  Al160  1  0.503622  0.256718  0.524579  1
  Al  Al161  1  0.503622  0.585828  0.499044  1
  Al  Al162  1  0.503622  0.927871  0.550678  1
  Al  Al163  1  0.003622  0.201859  0.528971  1
  Al  Al164  1  0.003622  0.531025  0.503205  1
  Al  Al165  1  0.003622  0.872973  0.554997  1
  Al  Al166  1  0.503622  0.147027  0.533270  1
  Al  Al167  1  0.503622  0.476187  0.507396  1
  Al  Al168  1  0.503622  0.818039  0.559284  1
  Al  Al169  1  0.503622  0.098640  0.576247  1
  Al  Al170  1  0.503622  0.440608  0.627313  1
  Al  Al171  1  0.503622  0.769474  0.602044  1
  Al  Al172  1  0.003622  0.104992  0.614886  1
  Al  Al173  1  0.003622  0.434229  0.588724  1
  Al  Al174  1  0.003622  0.776020  0.640450  1
  Al  Al175  1  0.503622  0.379507  0.592911  1
  Al  Al176  1  0.503622  0.720699  0.644802  1
  Al  Al177  1  0.503622  0.050406  0.619317  1
  Al  Al178  1  0.003622  0.324649  0.597167  1
  Al  Al179  1  0.003622  0.665666  0.649111  1
  Al  Al180  1  0.003622  0.995784  0.623573  1
  Al  Al181  1  0.003622  0.276362  0.639767  1
  Al  Al182  1  0.003622  0.604747  0.614850  1
  Al  Al183  1  0.003622  0.934353  0.589251  1
  Al  Al184  1  0.503622  0.269755  0.601512  1
  Al  Al185  1  0.503622  0.598445  0.576213  1
  Al  Al186  1  0.503622  0.940843  0.627839  1
  Al  Al187  1  0.003622  0.214736  0.605952  1
  Al  Al188  1  0.003622  0.543720  0.580387  1
  Al  Al189  1  0.003622  0.885855  0.631999  1
  Al  Al190  1  0.503622  0.159851  0.610339  1
  Al  Al191  1  0.503622  0.488947  0.584552  1
  Al  Al192  1  0.503622  0.830981  0.636213  1
  Al  Al193  1  0.503622  0.111485  0.653347  1
  Al  Al194  1  0.503622  0.453267  0.704632  1
  Al  Al195  1  0.503622  0.782360  0.678435  1
  Al  Al196  1  0.003622  0.118407  0.691713  1
  Al  Al197  1  0.003622  0.446951  0.665965  1
  Al  Al198  1  0.003622  0.788314  0.715414  1
  Al  Al199  1  0.503622  0.392424  0.669968  1
  Al  Al200  1  0.503622  0.733828  0.720114  1
  Al  Al201  1  0.503622  0.063279  0.695399  1
  Al  Al202  1  0.003622  0.337394  0.674164  1
  Al  Al203  1  0.003622  0.679290  0.723715  1
  Al  Al204  1  0.003622  0.007976  0.699439  1
  Al  Al205  1  0.003622  0.289308  0.717156  1
  Al  Al206  1  0.003622  0.617114  0.692906  1
  Al  Al207  1  0.003622  0.947123  0.665882  1
  Al  Al208  1  0.503622  0.283093  0.678387  1
  Al  Al209  1  0.503622  0.610904  0.653574  1
  Al  Al210  1  0.503622  0.953192  0.702882  1
  Al  Al211  1  0.003622  0.228969  0.682152  1
  Al  Al212  1  0.003622  0.556445  0.657555  1
  Al  Al213  1  0.003622  0.898569  0.707755  1
  Al  Al214  1  0.503622  0.172615  0.686910  1
  Al  Al215  1  0.503622  0.501453  0.661682  1
  Al  Al216  1  0.503622  0.843289  0.711969  1
