# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88929502
_cell_length_b   13.59826734
_cell_length_c   47.48766656
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   77.00357262
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti90 Al90'
_cell_volume   6222.42859714
_cell_formula_units_Z   90
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  0.471789  0.452246  0.289592  1
  Ti  Ti2  1  0.809426  0.120007  0.289095  1
  Ti  Ti3  1  0.716428  0.414126  0.317996  1
  Ti  Ti4  1  0.095468  0.433952  0.303171  1
  Ti  Ti5  1  0.428591  0.100395  0.302805  1
  Ti  Ti6  1  0.763119  0.767746  0.302911  1
  Ti  Ti7  1  0.141741  0.784754  0.289089  1
  Ti  Ti8  1  0.181111  0.143986  0.275421  1
  Ti  Ti9  1  0.519665  0.807669  0.275434  1
  Ti  Ti10  1  0.339863  0.393281  0.333719  1
  Ti  Ti11  1  0.674585  0.059994  0.333602  1
  Ti  Ti12  1  0.582621  0.353970  0.363605  1
  Ti  Ti13  1  0.960902  0.374204  0.348877  1
  Ti  Ti14  1  0.293976  0.040844  0.348396  1
  Ti  Ti15  1  0.628305  0.707130  0.348169  1
  Ti  Ti16  1  0.006823  0.726371  0.333782  1
  Ti  Ti17  1  0.049670  0.081223  0.318220  1
  Ti  Ti18  1  0.384261  0.746744  0.318052  1
  Ti  Ti19  1  0.204434  0.334055  0.379506  1
  Ti  Ti20  1  0.537710  1.000785  0.379349  1
  Ti  Ti21  1  0.447574  0.293688  0.409474  1
  Ti  Ti22  1  0.825596  0.314152  0.394468  1
  Ti  Ti23  1  0.159277  0.980478  0.394344  1
  Ti  Ti24  1  0.492610  0.647523  0.394373  1
  Ti  Ti25  1  0.870734  0.666847  0.379045  1
  Ti  Ti26  1  0.915863  0.020268  0.363791  1
  Ti  Ti27  1  0.248949  0.687201  0.363866  1
  Ti  Ti28  1  0.068815  0.273711  0.424808  1
  Ti  Ti29  1  0.402323  0.940265  0.424707  1
  Ti  Ti30  1  0.312025  0.233595  0.455104  1
  Ti  Ti31  1  0.690479  0.253705  0.439954  1
  Ti  Ti32  1  0.023773  0.920336  0.439937  1
  Ti  Ti33  1  0.357167  0.587144  0.439957  1
  Ti  Ti34  1  0.735445  0.607049  0.424721  1
  Ti  Ti35  1  0.780679  0.960425  0.409503  1
  Ti  Ti36  1  0.113984  0.627058  0.409529  1
  Ti  Ti37  1  0.933556  0.213525  0.470333  1
  Ti  Ti38  1  0.266891  0.880249  0.470339  1
  Ti  Ti39  1  0.176701  0.173422  0.500718  1
  Ti  Ti40  1  0.555110  0.193559  0.485561  1
  Ti  Ti41  1  0.888422  0.860189  0.485523  1
  Ti  Ti42  1  0.221806  0.526942  0.485575  1
  Ti  Ti43  1  0.600154  0.546926  0.470317  1
  Ti  Ti44  1  0.645368  0.900235  0.455077  1
  Ti  Ti45  1  0.978638  0.567028  0.455167  1
  Ti  Ti46  1  0.798217  0.153432  0.515944  1
  Ti  Ti47  1  0.131577  0.820155  0.515959  1
  Ti  Ti48  1  0.041331  0.113330  0.546355  1
  Ti  Ti49  1  0.419803  0.133398  0.531166  1
  Ti  Ti50  1  0.753069  0.800125  0.531142  1
  Ti  Ti51  1  0.086476  0.466761  0.531159  1
  Ti  Ti52  1  0.464863  0.486705  0.515896  1
  Ti  Ti53  1  0.509972  0.840196  0.500754  1
  Ti  Ti54  1  0.843310  0.506848  0.500747  1
  Ti  Ti55  1  0.662859  0.093278  0.561543  1
  Ti  Ti56  1  0.996225  0.760008  0.561524  1
  Ti  Ti57  1  0.906113  0.053180  0.591957  1
  Ti  Ti58  1  0.284417  0.073397  0.576824  1
  Ti  Ti59  1  0.617703  0.740015  0.576703  1
  Ti  Ti60  1  0.951255  0.406598  0.576715  1
  Ti  Ti61  1  0.329481  0.426531  0.561510  1
  Ti  Ti62  1  0.374598  0.780081  0.546409  1
  Ti  Ti63  1  0.708005  0.446613  0.546317  1
  Ti  Ti64  1  0.527188  0.033143  0.607144  1
  Ti  Ti65  1  0.860885  0.699754  0.607018  1
  Ti  Ti66  1  0.770922  0.993237  0.637598  1
  Ti  Ti67  1  0.149371  0.013363  0.622459  1
  Ti  Ti68  1  0.482303  0.679426  0.621972  1
  Ti  Ti69  1  0.816014  0.346745  0.622305  1
  Ti  Ti70  1  0.194177  0.366084  0.607020  1
  Ti  Ti71  1  0.239172  0.719808  0.591996  1
  Ti  Ti72  1  0.572526  0.386534  0.591979  1
  Ti  Ti73  1  0.391730  0.973334  0.653269  1
  Ti  Ti74  1  0.725713  0.639595  0.652576  1
  Ti  Ti75  1  0.636060  0.933115  0.683291  1
  Ti  Ti76  1  0.013180  0.953638  0.667694  1
  Ti  Ti77  1  0.346704  0.620094  0.667769  1
  Ti  Ti78  1  0.681498  0.287098  0.667650  1
  Ti  Ti79  1  0.058191  0.306572  0.652828  1
  Ti  Ti80  1  0.103812  0.659678  0.637891  1
  Ti  Ti81  1  0.437376  0.326144  0.637851  1
  Ti  Ti82  1  0.257514  0.912600  0.698538  1
  Ti  Ti83  1  0.591414  0.579793  0.698234  1
  Ti  Ti84  1  0.502974  0.871487  0.725835  1
  Ti  Ti85  1  0.877424  0.893800  0.712301  1
  Ti  Ti86  1  0.214183  0.559762  0.711809  1
  Ti  Ti87  1  0.548813  0.228443  0.711864  1
  Ti  Ti88  1  0.924904  0.245792  0.698268  1
  Ti  Ti89  1  0.969794  0.599137  0.683584  1
  Ti  Ti90  1  0.301891  0.266812  0.683790  1
  Al  Al91  1  0.575098  0.256338  0.310481  1
  Al  Al92  1  0.909462  0.923477  0.310355  1
  Al  Al93  1  0.948122  0.280196  0.295915  1
  Al  Al94  1  0.326993  0.297649  0.281977  1
  Al  Al95  1  0.661255  0.965053  0.281888  1
  Al  Al96  1  0.996187  0.631954  0.282986  1
  Al  Al97  1  0.241793  0.590089  0.310748  1
  Al  Al98  1  0.281772  0.945181  0.295113  1
  Al  Al99  1  0.616924  0.610709  0.295560  1
  Al  Al100  1  0.439274  0.196743  0.356233  1
  Al  Al101  1  0.772439  0.863579  0.356254  1
  Al  Al102  1  0.816897  0.217865  0.341592  1
  Al  Al103  1  0.194606  0.238179  0.327090  1
  Al  Al104  1  0.528070  0.904924  0.326852  1
  Al  Al105  1  0.860919  0.570220  0.326087  1
  Al  Al106  1  0.105591  0.530147  0.356375  1
  Al  Al107  1  0.150508  0.884175  0.341365  1
  Al  Al108  1  0.483408  0.551101  0.341596  1
  Al  Al109  1  0.303155  0.137021  0.401873  1
  Al  Al110  1  0.636680  0.803657  0.401758  1
  Al  Al111  1  0.681803  0.157313  0.386742  1
  Al  Al112  1  0.059751  0.177099  0.371637  1
  Al  Al113  1  0.393491  0.843726  0.371416  1
  Al  Al114  1  0.726309  0.510562  0.371461  1
  Al  Al115  1  0.969735  0.470556  0.402016  1
  Al  Al116  1  0.014863  0.823782  0.386778  1
  Al  Al117  1  0.348553  0.490586  0.386803  1
  Al  Al118  1  0.167950  0.076926  0.447530  1
  Al  Al119  1  0.501271  0.743723  0.447552  1
  Al  Al120  1  0.546390  0.097102  0.432393  1
  Al  Al121  1  0.924752  0.117022  0.417091  1
  Al  Al122  1  0.258078  0.783756  0.417098  1
  Al  Al123  1  0.591266  0.450451  0.417058  1
  Al  Al124  1  0.834487  0.410400  0.447593  1
  Al  Al125  1  0.879601  0.763636  0.432289  1
  Al  Al126  1  0.213153  0.430476  0.432453  1
  Al  Al127  1  0.032549  0.016824  0.493144  1
  Al  Al128  1  0.365892  0.683571  0.493171  1
  Al  Al129  1  0.411052  0.036861  0.477933  1
  Al  Al130  1  0.789452  0.056922  0.462728  1
  Al  Al131  1  0.122774  0.723634  0.462739  1
  Al  Al132  1  0.456130  0.390259  0.462708  1
  Al  Al133  1  0.699236  0.350168  0.493136  1
  Al  Al134  1  0.744284  0.703581  0.477935  1
  Al  Al135  1  0.077688  0.370237  0.477968  1
  Al  Al136  1  0.897218  0.956716  0.538746  1
  Al  Al137  1  0.230534  0.623393  0.538762  1
  Al  Al138  1  0.275666  0.976783  0.523574  1
  Al  Al139  1  0.654100  0.996794  0.508321  1
  Al  Al140  1  0.987433  0.663512  0.508345  1
  Al  Al141  1  0.320752  0.330091  0.508317  1
  Al  Al142  1  0.563877  0.290027  0.538757  1
  Al  Al143  1  0.608927  0.643435  0.523524  1
  Al  Al144  1  0.942365  0.310056  0.523529  1
  Al  Al145  1  0.761831  0.896652  0.584369  1
  Al  Al146  1  0.095301  0.563260  0.584415  1
  Al  Al147  1  0.140432  0.916662  0.569205  1
  Al  Al148  1  0.518653  0.936707  0.553958  1
  Al  Al149  1  0.852115  0.603327  0.553897  1
  Al  Al150  1  0.185446  0.269885  0.553892  1
  Al  Al151  1  0.428631  0.229909  0.584427  1
  Al  Al152  1  0.473537  0.583120  0.569026  1
  Al  Al153  1  0.807003  0.249961  0.569147  1
  Al  Al154  1  0.626432  0.836776  0.629903  1
  Al  Al155  1  0.960236  0.503297  0.629942  1
  Al  Al156  1  0.005175  0.856389  0.614706  1
  Al  Al157  1  0.383319  0.876694  0.599696  1
  Al  Al158  1  0.716942  0.543113  0.599443  1
  Al  Al159  1  0.050098  0.209839  0.599575  1
  Al  Al160  1  0.293187  0.170038  0.630170  1
  Al  Al161  1  0.338104  0.522904  0.614697  1
  Al  Al162  1  0.671738  0.189870  0.614687  1
  Al  Al163  1  0.491849  0.775510  0.674359  1
  Al  Al164  1  0.825821  0.443507  0.675186  1
  Al  Al165  1  0.869596  0.795943  0.659922  1
  Al  Al166  1  0.247638  0.816588  0.645191  1
  Al  Al167  1  0.581172  0.483330  0.645080  1
  Al  Al168  1  0.914776  0.149908  0.645103  1
  Al  Al169  1  0.159156  0.109932  0.675462  1
  Al  Al170  1  0.203189  0.462419  0.659740  1
  Al  Al171  1  0.536335  0.129574  0.659976  1
  Al  Al172  1  0.359364  0.715476  0.719426  1
  Al  Al173  1  0.691667  0.382050  0.718333  1
  Al  Al174  1  0.737399  0.734270  0.705521  1
  Al  Al175  1  0.111319  0.756711  0.691032  1
  Al  Al176  1  0.445653  0.423365  0.690672  1
  Al  Al177  1  0.778207  0.089751  0.690773  1
  Al  Al178  1  0.023250  0.047260  0.718480  1
  Al  Al179  1  0.069683  0.402160  0.704860  1
  Al  Al180  1  0.404017  0.069350  0.705906  1
