# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.76356145
_cell_length_b   5.61898691
_cell_length_c   47.98644595
_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   'Ti32 Al64'
_cell_volume   3171.87038259
_cell_formula_units_Z   32
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  0.670540  0.429677  0.307336  1
  Ti  Ti2  1  0.832742  0.666697  0.279199  1
  Ti  Ti3  1  0.174800  0.666697  0.279199  1
  Ti  Ti4  1  0.337003  0.429677  0.307336  1
  Ti  Ti5  1  0.671210  0.937020  0.366246  1
  Ti  Ti6  1  0.836673  0.180156  0.336395  1
  Ti  Ti7  1  0.170869  0.180156  0.336395  1
  Ti  Ti8  1  0.336333  0.937020  0.366246  1
  Ti  Ti9  1  0.671013  0.446770  0.425221  1
  Ti  Ti10  1  0.837147  0.691839  0.395927  1
  Ti  Ti11  1  0.170395  0.691839  0.395927  1
  Ti  Ti12  1  0.336529  0.446770  0.425221  1
  Ti  Ti13  1  0.670804  0.956826  0.484146  1
  Ti  Ti14  1  0.836548  0.201694  0.454675  1
  Ti  Ti15  1  0.170994  0.201694  0.454675  1
  Ti  Ti16  1  0.336738  0.956826  0.484146  1
  Ti  Ti17  1  0.670994  0.466898  0.543155  1
  Ti  Ti18  1  0.836738  0.711766  0.513684  1
  Ti  Ti19  1  0.170804  0.711766  0.513684  1
  Ti  Ti20  1  0.336548  0.466898  0.543155  1
  Ti  Ti21  1  0.670395  0.976753  0.601904  1
  Ti  Ti22  1  0.836529  0.221822  0.572609  1
  Ti  Ti23  1  0.171013  0.221822  0.572609  1
  Ti  Ti24  1  0.337147  0.976753  0.601904  1
  Ti  Ti25  1  0.670869  0.488436  0.661436  1
  Ti  Ti26  1  0.836333  0.731572  0.631584  1
  Ti  Ti27  1  0.171210  0.731572  0.631584  1
  Ti  Ti28  1  0.336673  0.488436  0.661436  1
  Ti  Ti29  1  0.674800  0.001895  0.718631  1
  Ti  Ti30  1  0.837003  0.238915  0.690494  1
  Ti  Ti31  1  0.170540  0.238915  0.690494  1
  Ti  Ti32  1  0.332742  0.001895  0.718631  1
  Al  Al33  1  0.003771  0.422416  0.306752  1
  Al  Al34  1  0.003771  0.925288  0.306652  1
  Al  Al35  1  0.833466  0.168900  0.278888  1
  Al  Al36  1  0.667733  0.929612  0.307529  1
  Al  Al37  1  0.503771  0.676238  0.279776  1
  Al  Al38  1  0.503771  0.182840  0.279781  1
  Al  Al39  1  0.339809  0.929612  0.307529  1
  Al  Al40  1  0.174077  0.168900  0.278888  1
  Al  Al41  1  0.003771  0.936582  0.366087  1
  Al  Al42  1  0.003771  0.435207  0.366115  1
  Al  Al43  1  0.838068  0.680611  0.337342  1
  Al  Al44  1  0.670888  0.436707  0.366281  1
  Al  Al45  1  0.503771  0.184832  0.337289  1
  Al  Al46  1  0.503771  0.682305  0.337270  1
  Al  Al47  1  0.336655  0.436707  0.366281  1
  Al  Al48  1  0.169474  0.680611  0.337342  1
  Al  Al49  1  0.003771  0.446231  0.425277  1
  Al  Al50  1  0.003771  0.947234  0.425268  1
  Al  Al51  1  0.837717  0.191869  0.395617  1
  Al  Al52  1  0.670103  0.946796  0.425195  1
  Al  Al53  1  0.503771  0.692025  0.395780  1
  Al  Al54  1  0.503771  0.191849  0.395785  1
  Al  Al55  1  0.337440  0.946796  0.425195  1
  Al  Al56  1  0.169825  0.191869  0.395617  1
  Al  Al57  1  0.003771  0.956903  0.484185  1
  Al  Al58  1  0.003771  0.456559  0.484189  1
  Al  Al59  1  0.837517  0.701694  0.454777  1
  Al  Al60  1  0.670094  0.456843  0.484189  1
  Al  Al61  1  0.503771  0.201948  0.454682  1
  Al  Al62  1  0.503771  0.701694  0.454681  1
  Al  Al63  1  0.337449  0.456843  0.484189  1
  Al  Al64  1  0.170026  0.701694  0.454777  1
  Al  Al65  1  0.003771  0.466644  0.543148  1
  Al  Al66  1  0.003771  0.966898  0.543150  1
  Al  Al67  1  0.837449  0.211749  0.513642  1
  Al  Al68  1  0.670026  0.966899  0.543053  1
  Al  Al69  1  0.503771  0.711689  0.513645  1
  Al  Al70  1  0.503771  0.212033  0.513641  1
  Al  Al71  1  0.337517  0.966899  0.543053  1
  Al  Al72  1  0.170094  0.211749  0.513642  1
  Al  Al73  1  0.003771  0.976567  0.602050  1
  Al  Al74  1  0.003771  0.476743  0.602046  1
  Al  Al75  1  0.837440  0.721796  0.572635  1
  Al  Al76  1  0.669825  0.476723  0.602213  1
  Al  Al77  1  0.503771  0.222361  0.572554  1
  Al  Al78  1  0.503771  0.721358  0.572562  1
  Al  Al79  1  0.337717  0.476723  0.602213  1
  Al  Al80  1  0.170103  0.721796  0.572635  1
  Al  Al81  1  0.003771  0.483761  0.660542  1
  Al  Al82  1  0.003771  0.986287  0.660561  1
  Al  Al83  1  0.836655  0.231885  0.631550  1
  Al  Al84  1  0.669474  0.987982  0.660489  1
  Al  Al85  1  0.503771  0.732010  0.631743  1
  Al  Al86  1  0.503771  0.233385  0.631716  1
  Al  Al87  1  0.338068  0.987982  0.660489  1
  Al  Al88  1  0.170888  0.231885  0.631550  1
  Al  Al89  1  0.003771  0.992354  0.718055  1
  Al  Al90  1  0.003771  0.485752  0.718049  1
  Al  Al91  1  0.839809  0.738980  0.690301  1
  Al  Al92  1  0.674077  0.499692  0.718943  1
  Al  Al93  1  0.503771  0.246176  0.691079  1
  Al  Al94  1  0.503771  0.743304  0.691178  1
  Al  Al95  1  0.333466  0.499692  0.718943  1
  Al  Al96  1  0.167733  0.738980  0.690301  1
