# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95424239
_cell_length_b   23.56019238
_cell_length_c   52.13531759
_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   'Ti48 Al96'
_cell_volume   4857.06754909
_cell_formula_units_Z   48
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  0.003578  0.837326  0.323251  1
  Ti  Ti2  1  0.503578  0.587244  0.322613  1
  Ti  Ti3  1  0.003578  0.669763  0.322613  1
  Ti  Ti4  1  0.003578  0.920341  0.285693  1
  Ti  Ti5  1  0.503578  0.336667  0.285693  1
  Ti  Ti6  1  0.003578  0.087651  0.284560  1
  Ti  Ti7  1  0.503578  0.169356  0.284560  1
  Ti  Ti8  1  0.503578  0.419682  0.323251  1
  Ti  Ti9  1  0.003578  0.836791  0.400131  1
  Ti  Ti10  1  0.503578  0.587149  0.399955  1
  Ti  Ti11  1  0.003578  0.669858  0.399955  1
  Ti  Ti12  1  0.003578  0.920279  0.361918  1
  Ti  Ti13  1  0.503578  0.336729  0.361918  1
  Ti  Ti14  1  0.003578  0.087336  0.361950  1
  Ti  Ti15  1  0.503578  0.169672  0.361950  1
  Ti  Ti16  1  0.503578  0.420217  0.400131  1
  Ti  Ti17  1  0.003578  0.836918  0.477171  1
  Ti  Ti18  1  0.503578  0.587095  0.477088  1
  Ti  Ti19  1  0.003578  0.669913  0.477088  1
  Ti  Ti20  1  0.003578  0.919989  0.438843  1
  Ti  Ti21  1  0.503578  0.337018  0.438843  1
  Ti  Ti22  1  0.003578  0.087087  0.438968  1
  Ti  Ti23  1  0.503578  0.169921  0.438968  1
  Ti  Ti24  1  0.503578  0.420090  0.477171  1
  Ti  Ti25  1  0.003578  0.837018  0.554207  1
  Ti  Ti26  1  0.503578  0.587087  0.554082  1
  Ti  Ti27  1  0.003578  0.669921  0.554082  1
  Ti  Ti28  1  0.003578  0.920090  0.515879  1
  Ti  Ti29  1  0.503578  0.336918  0.515879  1
  Ti  Ti30  1  0.003578  0.087095  0.515962  1
  Ti  Ti31  1  0.503578  0.169913  0.515962  1
  Ti  Ti32  1  0.503578  0.419989  0.554207  1
  Ti  Ti33  1  0.003578  0.836729  0.631132  1
  Ti  Ti34  1  0.503578  0.587336  0.631100  1
  Ti  Ti35  1  0.003578  0.669672  0.631100  1
  Ti  Ti36  1  0.003578  0.920217  0.592919  1
  Ti  Ti37  1  0.503578  0.336791  0.592919  1
  Ti  Ti38  1  0.003578  0.087149  0.593095  1
  Ti  Ti39  1  0.503578  0.169858  0.593095  1
  Ti  Ti40  1  0.503578  0.420279  0.631132  1
  Ti  Ti41  1  0.003578  0.836667  0.707357  1
  Ti  Ti42  1  0.503578  0.587651  0.708490  1
  Ti  Ti43  1  0.003578  0.669356  0.708490  1
  Ti  Ti44  1  0.003578  0.919682  0.669799  1
  Ti  Ti45  1  0.503578  0.337326  0.669799  1
  Ti  Ti46  1  0.003578  0.087244  0.670437  1
  Ti  Ti47  1  0.503578  0.169763  0.670437  1
  Ti  Ti48  1  0.503578  0.420341  0.707357  1
  Al  Al49  1  0.003578  0.586406  0.285397  1
  Al  Al50  1  0.003578  0.754323  0.286158  1
  Al  Al51  1  0.503578  0.753215  0.323191  1
  Al  Al52  1  0.503578  0.670602  0.285397  1
  Al  Al53  1  0.503578  0.837221  0.285539  1
  Al  Al54  1  0.503578  0.502684  0.286158  1
  Al  Al55  1  0.003578  0.503793  0.323191  1
  Al  Al56  1  0.503578  0.921362  0.323752  1
  Al  Al57  1  0.503578  0.086655  0.323354  1
  Al  Al58  1  0.503578  0.252935  0.323509  1
  Al  Al59  1  0.003578  0.252834  0.284704  1
  Al  Al60  1  0.003578  0.170352  0.323354  1
  Al  Al61  1  0.003578  0.335646  0.323752  1
  Al  Al62  1  0.003578  0.004073  0.323509  1
  Al  Al63  1  0.503578  0.004173  0.284704  1
  Al  Al64  1  0.003578  0.419787  0.285539  1
  Al  Al65  1  0.003578  0.586812  0.361293  1
  Al  Al66  1  0.003578  0.753507  0.361432  1
  Al  Al67  1  0.503578  0.752964  0.400013  1
  Al  Al68  1  0.503578  0.670196  0.361293  1
  Al  Al69  1  0.503578  0.836313  0.361687  1
  Al  Al70  1  0.503578  0.503501  0.361432  1
  Al  Al71  1  0.003578  0.504043  0.400013  1
  Al  Al72  1  0.503578  0.920692  0.400370  1
  Al  Al73  1  0.503578  0.086611  0.400485  1
  Al  Al74  1  0.503578  0.253629  0.400430  1
  Al  Al75  1  0.003578  0.252816  0.361972  1
  Al  Al76  1  0.003578  0.170397  0.400485  1
  Al  Al77  1  0.003578  0.336316  0.400370  1
  Al  Al78  1  0.003578  1.003379  0.400430  1
  Al  Al79  1  0.503578  0.004191  0.361972  1
  Al  Al80  1  0.003578  0.420695  0.361687  1
  Al  Al81  1  0.003578  0.586684  0.438531  1
  Al  Al82  1  0.003578  0.753624  0.438588  1
  Al  Al83  1  0.503578  0.753082  0.477117  1
  Al  Al84  1  0.503578  0.670324  0.438531  1
  Al  Al85  1  0.503578  0.836163  0.438658  1
  Al  Al86  1  0.503578  0.503384  0.438588  1
  Al  Al87  1  0.003578  0.503926  0.477117  1
  Al  Al88  1  0.503578  0.920716  0.477351  1
  Al  Al89  1  0.503578  0.086607  0.477460  1
  Al  Al90  1  0.503578  0.253762  0.477407  1
  Al  Al91  1  0.003578  0.253145  0.438919  1
  Al  Al92  1  0.003578  0.170401  0.477460  1
  Al  Al93  1  0.003578  0.336292  0.477351  1
  Al  Al94  1  0.003578  1.003246  0.477407  1
  Al  Al95  1  0.503578  0.003863  0.438919  1
  Al  Al96  1  0.003578  0.420845  0.438658  1
  Al  Al97  1  0.003578  0.586607  0.515590  1
  Al  Al98  1  0.003578  0.753762  0.515643  1
  Al  Al99  1  0.503578  0.753145  0.554131  1
  Al  Al100  1  0.503578  0.670401  0.515590  1
  Al  Al101  1  0.503578  0.836292  0.515699  1
  Al  Al102  1  0.503578  0.503246  0.515643  1
  Al  Al103  1  0.003578  0.503863  0.554131  1
  Al  Al104  1  0.503578  0.920845  0.554392  1
  Al  Al105  1  0.503578  0.086684  0.554519  1
  Al  Al106  1  0.503578  0.253624  0.554461  1
  Al  Al107  1  0.003578  0.253082  0.515933  1
  Al  Al108  1  0.003578  0.170324  0.554519  1
  Al  Al109  1  0.003578  0.336163  0.554392  1
  Al  Al110  1  0.003578  1.003384  0.554461  1
  Al  Al111  1  0.503578  0.003926  0.515933  1
  Al  Al112  1  0.003578  0.420716  0.515699  1
  Al  Al113  1  0.003578  0.586611  0.592565  1
  Al  Al114  1  0.003578  0.753629  0.592620  1
  Al  Al115  1  0.503578  0.752816  0.631078  1
  Al  Al116  1  0.503578  0.670397  0.592565  1
  Al  Al117  1  0.503578  0.836316  0.592680  1
  Al  Al118  1  0.503578  0.503379  0.592620  1
  Al  Al119  1  0.003578  0.504191  0.631078  1
  Al  Al120  1  0.503578  0.920695  0.631363  1
  Al  Al121  1  0.503578  0.086812  0.631757  1
  Al  Al122  1  0.503578  0.253507  0.631618  1
  Al  Al123  1  0.003578  0.252964  0.593037  1
  Al  Al124  1  0.003578  0.170196  0.631757  1
  Al  Al125  1  0.003578  0.336313  0.631363  1
  Al  Al126  1  0.003578  1.003501  0.631618  1
  Al  Al127  1  0.503578  0.004043  0.593037  1
  Al  Al128  1  0.003578  0.420692  0.592680  1
  Al  Al129  1  0.003578  0.586655  0.669696  1
  Al  Al130  1  0.003578  0.752935  0.669541  1
  Al  Al131  1  0.503578  0.752834  0.708346  1
  Al  Al132  1  0.503578  0.670352  0.669696  1
  Al  Al133  1  0.503578  0.835646  0.669297  1
  Al  Al134  1  0.503578  0.504073  0.669541  1
  Al  Al135  1  0.003578  0.504173  0.708346  1
  Al  Al136  1  0.503578  0.919787  0.707511  1
  Al  Al137  1  0.503578  0.086406  0.707653  1
  Al  Al138  1  0.503578  0.254323  0.706892  1
  Al  Al139  1  0.003578  0.253215  0.669859  1
  Al  Al140  1  0.003578  0.170602  0.707653  1
  Al  Al141  1  0.003578  0.337221  0.707511  1
  Al  Al142  1  0.003578  1.002684  0.706892  1
  Al  Al143  1  0.503578  0.003793  0.669859  1
  Al  Al144  1  0.003578  0.421362  0.669297  1
