# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91423049
_cell_length_b   12.44763331
_cell_length_c   49.76753764
_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   'Ti24 Al48'
_cell_volume   2424.81905121
_cell_formula_units_Z   24
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  0.503928  0.073239  0.297702  1
  Ti  Ti2  1  0.003928  0.217605  0.285903  1
  Ti  Ti3  1  0.003928  0.623226  0.336319  1
  Ti  Ti4  1  0.503928  0.770569  0.324025  1
  Ti  Ti5  1  0.503928  0.174875  0.375631  1
  Ti  Ti6  1  0.003928  0.324090  0.362754  1
  Ti  Ti7  1  0.003928  0.727822  0.413785  1
  Ti  Ti8  1  0.503928  0.875906  0.401020  1
  Ti  Ti9  1  0.503928  0.280065  0.452470  1
  Ti  Ti10  1  0.003928  0.428728  0.439618  1
  Ti  Ti11  1  0.003928  0.832371  0.491023  1
  Ti  Ti12  1  0.503928  0.980640  0.478296  1
  Ti  Ti13  1  0.503928  0.384915  0.529513  1
  Ti  Ti14  1  0.003928  0.533288  0.516747  1
  Ti  Ti15  1  0.003928  0.936986  0.568144  1
  Ti  Ti16  1  0.503928  0.085536  0.555343  1
  Ti  Ti17  1  0.503928  0.489792  0.606677  1
  Ti  Ti18  1  0.003928  0.637846  0.593992  1
  Ti  Ti19  1  0.003928  0.041554  0.645255  1
  Ti  Ti20  1  0.503928  0.190302  0.632326  1
  Ti  Ti21  1  0.503928  0.593874  0.684007  1
  Ti  Ti22  1  0.003928  0.743066  0.671115  1
  Ti  Ti23  1  0.003928  0.149648  0.720811  1
  Ti  Ti24  1  0.503928  0.293306  0.709348  1
  Al  Al25  1  0.503928  0.366957  0.276162  1
  Al  Al26  1  0.003928  0.421163  0.311618  1
  Al  Al27  1  0.503928  0.271295  0.324745  1
  Al  Al28  1  0.003928  0.122199  0.337069  1
  Al  Al29  1  0.003928  0.922758  0.311423  1
  Al  Al30  1  0.503928  0.872273  0.275703  1
  Al  Al31  1  0.003928  0.721327  0.286523  1
  Al  Al32  1  0.503928  0.571546  0.298381  1
  Al  Al33  1  0.503928  0.473883  0.349570  1
  Al  Al34  1  0.003928  0.526238  0.388058  1
  Al  Al35  1  0.503928  0.376799  0.401157  1
  Al  Al36  1  0.003928  0.227148  0.414026  1
  Al  Al37  1  0.003928  0.025302  0.388301  1
  Al  Al38  1  0.503928  0.973548  0.349493  1
  Al  Al39  1  0.003928  0.824069  0.362422  1
  Al  Al40  1  0.503928  0.674642  0.375178  1
  Al  Al41  1  0.503928  0.578299  0.426707  1
  Al  Al42  1  0.003928  0.630613  0.465280  1
  Al  Al43  1  0.503928  0.481422  0.478179  1
  Al  Al44  1  0.003928  0.332109  0.490973  1
  Al  Al45  1  0.003928  0.130344  0.465404  1
  Al  Al46  1  0.503928  0.077673  0.426920  1
  Al  Al47  1  0.003928  0.928702  0.439680  1
  Al  Al48  1  0.503928  0.779665  0.452402  1
  Al  Al49  1  0.503928  0.682831  0.503878  1
  Al  Al50  1  0.003928  0.735057  0.542493  1
  Al  Al51  1  0.503928  0.586084  0.555345  1
  Al  Al52  1  0.003928  0.436941  0.568074  1
  Al  Al53  1  0.003928  0.235237  0.542428  1
  Al  Al54  1  0.503928  0.182801  0.503906  1
  Al  Al55  1  0.003928  0.033547  0.516821  1
  Al  Al56  1  0.503928  0.884180  0.529608  1
  Al  Al57  1  0.503928  0.787379  0.581083  1
  Al  Al58  1  0.003928  0.839719  0.619613  1
  Al  Al59  1  0.503928  0.690430  0.632655  1
  Al  Al60  1  0.003928  0.541414  0.645383  1
  Al  Al61  1  0.003928  0.340207  0.619343  1
  Al  Al62  1  0.503928  0.287713  0.580937  1
  Al  Al63  1  0.003928  0.138219  0.593869  1
  Al  Al64  1  0.503928  0.988950  0.606673  1
  Al  Al65  1  0.503928  0.891992  0.658051  1
  Al  Al66  1  0.003928  0.944848  0.696439  1
  Al  Al67  1  0.503928  0.794597  0.708358  1
  Al  Al68  1  0.003928  0.645103  0.720098  1
  Al  Al69  1  0.003928  0.444657  0.697716  1
  Al  Al70  1  0.503928  0.392942  0.658107  1
  Al  Al71  1  0.003928  0.245245  0.670121  1
  Al  Al72  1  0.503928  0.092210  0.683390  1
