# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89899069
_cell_length_b   25.26876264
_cell_length_c   49.04987387
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti36 Al108'
_cell_volume   4832.52454989
_cell_formula_units_Z   36
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  0.505098  0.656902  0.284331  1
  Ti  Ti2  1  0.505098  0.959603  0.335665  1
  Ti  Ti3  1  0.505098  0.306796  0.309710  1
  Ti  Ti4  1  0.005098  0.481470  0.296229  1
  Ti  Ti5  1  0.005098  0.836463  0.272810  1
  Ti  Ti6  1  0.005098  0.134104  0.323084  1
  Ti  Ti7  1  0.505098  0.609168  0.361168  1
  Ti  Ti8  1  0.505098  0.910041  0.412718  1
  Ti  Ti9  1  0.505098  0.259725  0.387099  1
  Ti  Ti10  1  0.005098  0.434533  0.374067  1
  Ti  Ti11  1  0.005098  0.783627  0.347867  1
  Ti  Ti12  1  0.005098  0.084909  0.400064  1
  Ti  Ti13  1  0.505098  0.560687  0.438268  1
  Ti  Ti14  1  0.505098  0.861337  0.489867  1
  Ti  Ti15  1  0.505098  0.210990  0.464215  1
  Ti  Ti16  1  0.005098  0.385828  0.451166  1
  Ti  Ti17  1  0.005098  0.735519  0.425396  1
  Ti  Ti18  1  0.005098  0.036115  0.477133  1
  Ti  Ti19  1  0.505098  0.511981  0.515372  1
  Ti  Ti20  1  0.505098  0.812577  0.567108  1
  Ti  Ti21  1  0.505098  0.162268  0.541338  1
  Ti  Ti22  1  0.005098  0.337106  0.528289  1
  Ti  Ti23  1  0.005098  0.686759  0.502637  1
  Ti  Ti24  1  0.005098  0.987409  0.554236  1
  Ti  Ti25  1  0.505098  0.463187  0.592440  1
  Ti  Ti26  1  0.505098  0.764469  0.644638  1
  Ti  Ti27  1  0.505098  0.113563  0.618438  1
  Ti  Ti28  1  0.005098  0.288371  0.605405  1
  Ti  Ti29  1  0.005098  0.638055  0.579786  1
  Ti  Ti30  1  0.005098  0.938928  0.631337  1
  Ti  Ti31  1  0.505098  0.413992  0.669421  1
  Ti  Ti32  1  0.505098  0.711633  0.719695  1
  Ti  Ti33  1  0.505098  0.066626  0.696275  1
  Ti  Ti34  1  0.005098  0.241300  0.682795  1
  Ti  Ti35  1  0.005098  0.588493  0.656840  1
  Ti  Ti36  1  0.005098  0.891194  0.708173  1
  Al  Al37  1  0.005098  0.634731  0.323206  1
  Al  Al38  1  0.005098  0.984056  0.297575  1
  Al  Al39  1  0.005098  0.333231  0.274098  1
  Al  Al40  1  0.005098  0.734283  0.295834  1
  Al  Al41  1  0.005098  0.083683  0.274856  1
  Al  Al42  1  0.005098  0.383062  0.323333  1
  Al  Al43  1  0.505098  0.708565  0.335056  1
  Al  Al44  1  0.505098  0.058508  0.310396  1
  Al  Al45  1  0.505098  0.406702  0.285268  1
  Al  Al46  1  0.505098  0.458521  0.335390  1
  Al  Al47  1  0.505098  0.808651  0.309887  1
  Al  Al48  1  0.505098  0.158346  0.285877  1
  Al  Al49  1  0.505098  0.557299  0.310274  1
  Al  Al50  1  0.505098  0.910178  0.285366  1
  Al  Al51  1  0.505098  0.209006  0.335963  1
  Al  Al52  1  0.005098  0.582126  0.274448  1
  Al  Al53  1  0.005098  0.884412  0.323669  1
  Al  Al54  1  0.005098  0.232501  0.296686  1
  Al  Al55  1  0.005098  0.584847  0.399682  1
  Al  Al56  1  0.005098  0.935098  0.374309  1
  Al  Al57  1  0.005098  0.283494  0.348426  1
  Al  Al58  1  0.005098  0.684913  0.374160  1
  Al  Al59  1  0.005098  0.034824  0.348698  1
  Al  Al60  1  0.005098  0.335304  0.399890  1
  Al  Al61  1  0.505098  0.659901  0.412431  1
  Al  Al62  1  0.505098  0.009483  0.387076  1
  Al  Al63  1  0.505098  0.358623  0.360948  1
  Al  Al64  1  0.505098  0.410078  0.412583  1
  Al  Al65  1  0.505098  0.759762  0.386690  1
  Al  Al66  1  0.505098  0.109321  0.361488  1
  Al  Al67  1  0.505098  0.510044  0.386956  1
  Al  Al68  1  0.505098  0.859599  0.361337  1
  Al  Al69  1  0.505098  0.160482  0.412990  1
  Al  Al70  1  0.005098  0.533384  0.347871  1
  Al  Al71  1  0.005098  0.834524  0.399380  1
  Al  Al72  1  0.005098  0.184154  0.374301  1
  Al  Al73  1  0.005098  0.536363  0.476833  1
  Al  Al74  1  0.005098  0.885627  0.451262  1
  Al  Al75  1  0.005098  0.235398  0.425667  1
  Al  Al76  1  0.005098  0.636291  0.451266  1
  Al  Al77  1  0.005098  0.985609  0.425842  1
  Al  Al78  1  0.005098  0.286595  0.477071  1
  Al  Al79  1  0.505098  0.611235  0.489593  1
  Al  Al80  1  0.505098  0.960544  0.464077  1
  Al  Al81  1  0.505098  0.310238  0.438312  1
  Al  Al82  1  0.505098  0.361482  0.489735  1
  Al  Al83  1  0.505098  0.711104  0.464018  1
  Al  Al84  1  0.505098  0.060531  0.438598  1
  Al  Al85  1  0.505098  0.461429  0.464098  1
  Al  Al86  1  0.505098  0.810924  0.438451  1
  Al  Al87  1  0.505098  0.111719  0.490077  1
  Al  Al88  1  0.005098  0.485068  0.425329  1
  Al  Al89  1  0.005098  0.785866  0.476793  1
  Al  Al90  1  0.005098  0.135403  0.451319  1
  Al  Al91  1  0.005098  0.487565  0.553906  1
  Al  Al92  1  0.005098  0.836992  0.528486  1
  Al  Al93  1  0.005098  0.186614  0.502770  1
  Al  Al94  1  0.005098  0.587552  0.528428  1
  Al  Al95  1  0.005098  0.936861  0.502912  1
  Al  Al96  1  0.005098  0.237858  0.554192  1
  Al  Al97  1  0.505098  0.562487  0.566662  1
  Al  Al98  1  0.505098  0.911805  0.541239  1
  Al  Al99  1  0.505098  0.261501  0.515433  1
  Al  Al100  1  0.505098  0.312699  0.566838  1
  Al  Al101  1  0.505098  0.662469  0.541242  1
  Al  Al102  1  0.505098  0.011733  0.515672  1
  Al  Al103  1  0.505098  0.412693  0.541186  1
  Al  Al104  1  0.505098  0.762230  0.515712  1
  Al  Al105  1  0.505098  0.063028  0.567176  1
  Al  Al106  1  0.005098  0.436377  0.502427  1
  Al  Al107  1  0.005098  0.737172  0.554054  1
  Al  Al108  1  0.005098  0.086667  0.528406  1
  Al  Al109  1  0.005098  0.438775  0.631017  1
  Al  Al110  1  0.005098  0.788334  0.605814  1
  Al  Al111  1  0.005098  0.138018  0.579922  1
  Al  Al112  1  0.005098  0.538613  0.605428  1
  Al  Al113  1  0.005098  0.888195  0.580074  1
  Al  Al114  1  0.005098  0.189473  0.631557  1
  Al  Al115  1  0.505098  0.513272  0.643806  1
  Al  Al116  1  0.505098  0.863183  0.618344  1
  Al  Al117  1  0.505098  0.212792  0.592614  1
  Al  Al118  1  0.505098  0.264602  0.644079  1
  Al  Al119  1  0.505098  0.612998  0.618196  1
  Al  Al120  1  0.505098  0.963249  0.592822  1
  Al  Al121  1  0.505098  0.363942  0.618204  1
  Al  Al122  1  0.505098  0.713572  0.593124  1
  Al  Al123  1  0.505098  0.014712  0.644634  1
  Al  Al124  1  0.005098  0.387614  0.579514  1
  Al  Al125  1  0.005098  0.688497  0.631167  1
  Al  Al126  1  0.005098  0.038052  0.605548  1
  Al  Al127  1  0.005098  0.389751  0.706628  1
  Al  Al128  1  0.005098  0.739445  0.682618  1
  Al  Al129  1  0.005098  0.089575  0.657115  1
  Al  Al130  1  0.005098  0.489588  0.682109  1
  Al  Al131  1  0.005098  0.839531  0.657449  1
  Al  Al132  1  0.005098  0.141394  0.707237  1
  Al  Al133  1  0.505098  0.464413  0.717648  1
  Al  Al134  1  0.505098  0.813813  0.696670  1
  Al  Al135  1  0.505098  0.165034  0.669172  1
  Al  Al136  1  0.505098  0.214865  0.718407  1
  Al  Al137  1  0.505098  0.564040  0.694929  1
  Al  Al138  1  0.505098  0.913365  0.669299  1
  Al  Al139  1  0.505098  0.315595  0.695819  1
  Al  Al140  1  0.505098  0.663684  0.668835  1
  Al  Al141  1  0.505098  0.965970  0.718056  1
  Al  Al142  1  0.005098  0.339090  0.656542  1
  Al  Al143  1  0.005098  0.637918  0.707138  1
  Al  Al144  1  0.005098  0.990797  0.682230  1
