# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14069803
_cell_length_b   8.72600556
_cell_length_c   47.41242976
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.88535336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti36 Al36'
_cell_volume   2515.09964896
_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  0.440853  0.285170  0.288038  1
  Ti  Ti2  1  0.940853  0.785170  0.288038  1
  Ti  Ti3  1  0.851948  0.244569  0.310945  1
  Ti  Ti4  1  0.351948  0.744569  0.310945  1
  Ti  Ti5  1  0.262137  0.203326  0.336569  1
  Ti  Ti6  1  0.762137  0.703326  0.336569  1
  Ti  Ti7  1  0.669672  0.163192  0.361215  1
  Ti  Ti8  1  0.169672  0.663192  0.361215  1
  Ti  Ti9  1  0.078387  0.122562  0.386746  1
  Ti  Ti10  1  0.578387  0.622562  0.386746  1
  Ti  Ti11  1  0.486469  0.081344  0.411591  1
  Ti  Ti12  1  0.986469  0.581344  0.411591  1
  Ti  Ti13  1  0.894684  0.040571  0.436783  1
  Ti  Ti14  1  0.394684  0.540571  0.436783  1
  Ti  Ti15  1  0.302896  0.999588  0.461799  1
  Ti  Ti16  1  0.802896  0.499588  0.461799  1
  Ti  Ti17  1  0.711159  0.958774  0.486944  1
  Ti  Ti18  1  0.211159  0.458774  0.486944  1
  Ti  Ti19  1  0.119378  0.917791  0.511979  1
  Ti  Ti20  1  0.619378  0.417791  0.511979  1
  Ti  Ti21  1  0.527641  0.876978  0.537124  1
  Ti  Ti22  1  0.027641  0.376978  0.537124  1
  Ti  Ti23  1  0.935853  0.835994  0.562140  1
  Ti  Ti24  1  0.435853  0.335994  0.562140  1
  Ti  Ti25  1  0.344068  0.795222  0.587332  1
  Ti  Ti26  1  0.844068  0.295222  0.587332  1
  Ti  Ti27  1  0.752150  0.754004  0.612177  1
  Ti  Ti28  1  0.252150  0.254004  0.612177  1
  Ti  Ti29  1  0.160865  0.713374  0.637709  1
  Ti  Ti30  1  0.660865  0.213374  0.637709  1
  Ti  Ti31  1  0.568400  0.673240  0.662355  1
  Ti  Ti32  1  0.068400  0.173240  0.662355  1
  Ti  Ti33  1  0.978589  0.631997  0.687978  1
  Ti  Ti34  1  0.478589  0.131997  0.687978  1
  Ti  Ti35  1  0.389684  0.591396  0.710885  1
  Ti  Ti36  1  0.889684  0.091396  0.710885  1
  Al  Al37  1  0.602931  0.994762  0.311168  1
  Al  Al38  1  0.102931  0.494762  0.311168  1
  Al  Al39  1  0.189177  0.036115  0.287781  1
  Al  Al40  1  0.689177  0.536115  0.287781  1
  Al  Al41  1  0.420111  0.912643  0.361397  1
  Al  Al42  1  0.920111  0.412643  0.361397  1
  Al  Al43  1  0.011386  0.954661  0.337053  1
  Al  Al44  1  0.511386  0.454661  0.337053  1
  Al  Al45  1  0.236229  0.831272  0.411607  1
  Al  Al46  1  0.736229  0.331272  0.411607  1
  Al  Al47  1  0.828134  0.872461  0.386616  1
  Al  Al48  1  0.328134  0.372461  0.386616  1
  Al  Al49  1  0.052873  0.749573  0.461815  1
  Al  Al50  1  0.552873  0.249573  0.461815  1
  Al  Al51  1  0.644803  0.790649  0.436784  1
  Al  Al52  1  0.144803  0.290649  0.436784  1
  Al  Al53  1  0.869335  0.667792  0.511992  1
  Al  Al54  1  0.369335  0.167792  0.511992  1
  Al  Al55  1  0.461202  0.708774  0.486931  1
  Al  Al56  1  0.961202  0.208774  0.486931  1
  Al  Al57  1  0.685734  0.585917  0.562139  1
  Al  Al58  1  0.185734  0.085917  0.562139  1
  Al  Al59  1  0.277664  0.626993  0.537108  1
  Al  Al60  1  0.777664  0.126993  0.537108  1
  Al  Al61  1  0.502403  0.504105  0.612308  1
  Al  Al62  1  1.002403  0.004105  0.612308  1
  Al  Al63  1  0.094308  0.545294  0.587316  1
  Al  Al64  1  0.594308  0.045294  0.587316  1
  Al  Al65  1  0.319151  0.421904  0.661871  1
  Al  Al66  1  0.819151  0.921904  0.661871  1
  Al  Al67  1  0.910427  0.463922  0.637526  1
  Al  Al68  1  0.410427  0.963922  0.637526  1
  Al  Al69  1  0.141360  0.340451  0.711142  1
  Al  Al70  1  0.641360  0.840451  0.711142  1
  Al  Al71  1  0.727606  0.381804  0.687755  1
  Al  Al72  1  0.227606  0.881804  0.687755  1
