# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90847090
_cell_length_b   11.21837697
_cell_length_c   48.06146302
_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   'Ti16 Al48'
_cell_volume   2107.33654706
_cell_formula_units_Z   16
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  0.503873  0.221302  0.305900  1
  Ti  Ti2  1  0.003873  0.844309  0.277199  1
  Ti  Ti3  1  0.503873  0.976281  0.365324  1
  Ti  Ti4  1  0.003873  0.598025  0.335566  1
  Ti  Ti5  1  0.503873  0.730865  0.424242  1
  Ti  Ti6  1  0.003873  0.353623  0.394856  1
  Ti  Ti7  1  0.503873  0.485821  0.483271  1
  Ti  Ti8  1  0.003873  0.108330  0.453802  1
  Ti  Ti9  1  0.503873  0.240592  0.542237  1
  Ti  Ti10  1  0.003873  0.863101  0.512768  1
  Ti  Ti11  1  0.503873  0.995299  0.601184  1
  Ti  Ti12  1  0.003873  0.618057  0.571797  1
  Ti  Ti13  1  0.503873  0.750897  0.660474  1
  Ti  Ti14  1  0.003873  0.372641  0.630716  1
  Ti  Ti15  1  0.503873  0.504613  0.718840  1
  Ti  Ti16  1  0.003873  0.127620  0.690139  1
  Al  Al17  1  0.003873  0.347419  0.279406  1
  Al  Al18  1  0.003873  0.598069  0.278804  1
  Al  Al19  1  0.503873  0.471734  0.306305  1
  Al  Al20  1  0.503873  0.722312  0.306526  1
  Al  Al21  1  0.503873  0.971537  0.306615  1
  Al  Al22  1  0.003873  0.093661  0.278852  1
  Al  Al23  1  0.003873  0.100053  0.336186  1
  Al  Al24  1  0.003873  0.348339  0.336203  1
  Al  Al25  1  0.503873  0.226443  0.365004  1
  Al  Al26  1  0.503873  0.476132  0.365238  1
  Al  Al27  1  0.503873  0.725810  0.365363  1
  Al  Al28  1  0.003873  0.848654  0.335955  1
  Al  Al29  1  0.003873  0.853646  0.394833  1
  Al  Al30  1  0.003873  0.103680  0.395009  1
  Al  Al31  1  0.503873  0.980904  0.424150  1
  Al  Al32  1  0.503873  0.230890  0.424283  1
  Al  Al33  1  0.503873  0.481020  0.424438  1
  Al  Al34  1  0.003873  0.603606  0.394506  1
  Al  Al35  1  0.003873  0.608324  0.453747  1
  Al  Al36  1  0.003873  0.858280  0.453932  1
  Al  Al37  1  0.503873  0.735744  0.483098  1
  Al  Al38  1  0.503873  0.985710  0.483278  1
  Al  Al39  1  0.503873  0.235795  0.483426  1
  Al  Al40  1  0.003873  0.358341  0.453649  1
  Al  Al41  1  0.003873  0.363212  0.512761  1
  Al  Al42  1  0.003873  0.613178  0.512941  1
  Al  Al43  1  0.503873  0.490642  0.542108  1
  Al  Al44  1  0.503873  0.740598  0.542293  1
  Al  Al45  1  0.503873  0.990581  0.542390  1
  Al  Al46  1  0.003873  0.113127  0.512614  1
  Al  Al47  1  0.003873  0.118032  0.571756  1
  Al  Al48  1  0.003873  0.368018  0.571889  1
  Al  Al49  1  0.503873  0.245243  0.601030  1
  Al  Al50  1  0.503873  0.495276  0.601206  1
  Al  Al51  1  0.503873  0.745317  0.601533  1
  Al  Al52  1  0.003873  0.867903  0.571601  1
  Al  Al53  1  0.003873  0.872790  0.630802  1
  Al  Al54  1  0.003873  0.122480  0.631036  1
  Al  Al55  1  0.503873  1.000583  0.659836  1
  Al  Al56  1  0.503873  0.248869  0.659853  1
  Al  Al57  1  0.503873  0.500268  0.660084  1
  Al  Al58  1  0.003873  0.623113  0.630676  1
  Al  Al59  1  0.003873  0.626610  0.689513  1
  Al  Al60  1  0.003873  0.877188  0.689735  1
  Al  Al61  1  0.503873  0.750853  0.717236  1
  Al  Al62  1  0.503873  1.001503  0.716634  1
  Al  Al63  1  0.503873  0.255261  0.717187  1
  Al  Al64  1  0.003873  0.377386  0.689424  1
