# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99676583
_cell_length_b   26.37343187
_cell_length_c   49.55523857
_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   5223.5399631
_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  0.003248  0.367382  0.322303  1
  Ti  Ti2  1  1.003248  0.834999  0.357860  1
  Ti  Ti3  1  0.003248  0.268578  0.340860  1
  Ti  Ti4  1  1.003248  0.801940  0.305639  1
  Ti  Ti5  1  0.003248  0.600662  0.340240  1
  Ti  Ti6  1  0.003248  0.135051  0.305124  1
  Ti  Ti7  1  0.003248  0.568648  0.289310  1
  Ti  Ti8  1  0.003248  0.035413  0.322690  1
  Ti  Ti9  1  0.003248  0.300782  0.394370  1
  Ti  Ti10  1  1.003248  0.767350  0.429655  1
  Ti  Ti11  1  0.003248  0.201290  0.412352  1
  Ti  Ti12  1  1.003248  0.734269  0.375978  1
  Ti  Ti13  1  0.003248  0.533811  0.411949  1
  Ti  Ti14  1  0.003248  0.067811  0.376407  1
  Ti  Ti15  1  0.003248  0.500488  0.358303  1
  Ti  Ti16  1  0.003248  0.967631  0.393566  1
  Ti  Ti17  1  0.003248  0.233969  0.466098  1
  Ti  Ti18  1  0.003248  0.700448  0.501401  1
  Ti  Ti19  1  0.003248  0.134221  0.483817  1
  Ti  Ti20  1  0.003248  0.667561  0.447608  1
  Ti  Ti21  1  1.003248  0.467139  0.483695  1
  Ti  Ti22  1  0.003248  1.000521  0.447736  1
  Ti  Ti23  1  0.003248  0.434260  0.429911  1
  Ti  Ti24  1  0.003248  0.900884  0.465386  1
  Ti  Ti25  1  0.003248  0.167044  0.537699  1
  Ti  Ti26  1  0.003248  0.633649  0.573040  1
  Ti  Ti27  1  0.003248  0.067302  0.555275  1
  Ti  Ti28  1  0.003248  0.600743  0.519296  1
  Ti  Ti29  1  1.003248  0.400292  0.555441  1
  Ti  Ti30  1  0.003248  0.933621  0.519246  1
  Ti  Ti31  1  1.003248  0.367498  0.501725  1
  Ti  Ti32  1  0.003248  0.833947  0.537057  1
  Ti  Ti33  1  0.003248  0.100274  0.609368  1
  Ti  Ti34  1  0.003248  0.567267  0.644569  1
  Ti  Ti35  1  0.003248  0.999975  0.626556  1
  Ti  Ti36  1  0.003248  0.534009  0.591010  1
  Ti  Ti37  1  0.003248  0.333709  0.627363  1
  Ti  Ti38  1  0.003248  0.866512  0.590846  1
  Ti  Ti39  1  1.003248  0.300620  0.573514  1
  Ti  Ti40  1  0.003248  0.767431  0.608934  1
  Ti  Ti41  1  0.003248  0.032335  0.680123  1
  Ti  Ti42  1  0.003248  0.499134  0.713439  1
  Ti  Ti43  1  1.003248  0.932996  0.697599  1
  Ti  Ti44  1  0.003248  0.466824  0.662683  1
  Ti  Ti45  1  0.003248  0.264847  0.696367  1
  Ti  Ti46  1  0.003248  0.800003  0.663102  1
  Ti  Ti47  1  0.003248  0.233326  0.645247  1
  Ti  Ti48  1  0.003248  0.700146  0.680386  1
  Al  Al49  1  1.003248  0.700749  0.322309  1
  Al  Al50  1  1.003248  0.234524  0.289497  1
  Al  Al51  1  0.503248  0.736634  0.289661  1
  Al  Al52  1  0.503248  0.201682  0.322617  1
  Al  Al53  1  0.503248  0.301656  0.305386  1
  Al  Al54  1  0.503248  0.767913  0.341004  1
  Al  Al55  1  0.503248  0.335003  0.358607  1
  Al  Al56  1  0.503248  0.868630  0.321947  1
  Al  Al57  1  0.003248  0.467903  0.305724  1
  Al  Al58  1  0.003248  0.934738  0.339547  1
  Al  Al59  1  0.503248  0.433851  0.339792  1
  Al  Al60  1  0.503248  0.970504  0.306117  1
  Al  Al61  1  0.503248  0.532914  0.322879  1
  Al  Al62  1  0.503248  0.069828  0.289193  1
  Al  Al63  1  0.503248  0.635505  0.304717  1
  Al  Al64  1  0.503248  0.102305  0.341190  1
  Al  Al65  1  0.003248  0.634050  0.393940  1
  Al  Al66  1  0.003248  0.168303  0.358730  1
  Al  Al67  1  0.503248  0.667493  0.358120  1
  Al  Al68  1  0.503248  0.134470  0.394518  1
  Al  Al69  1  0.503248  0.234302  0.376349  1
  Al  Al70  1  0.503248  0.700664  0.411730  1
  Al  Al71  1  0.503248  0.267808  0.430326  1
  Al  Al72  1  0.503248  0.801348  0.393874  1
  Al  Al73  1  0.003248  0.400651  0.376180  1
  Al  Al74  1  0.003248  0.867596  0.411661  1
  Al  Al75  1  0.503248  0.367497  0.412188  1
  Al  Al76  1  0.503248  0.901361  0.375599  1
  Al  Al77  1  0.503248  0.467025  0.393930  1
  Al  Al78  1  0.503248  1.001485  0.358327  1
  Al  Al79  1  0.503248  0.567477  0.376150  1
  Al  Al80  1  0.503248  0.034209  0.412085  1
  Al  Al81  1  0.003248  0.567331  0.465617  1
  Al  Al82  1  0.003248  0.100913  0.430124  1
  Al  Al83  1  0.503248  0.600705  0.429762  1
  Al  Al84  1  0.503248  0.067366  0.465789  1
  Al  Al85  1  0.503248  0.167405  0.448030  1
  Al  Al86  1  0.503248  0.633826  0.483382  1
  Al  Al87  1  0.503248  0.200815  0.501958  1
  Al  Al88  1  0.503248  0.734208  0.465591  1
  Al  Al89  1  0.003248  0.334146  0.448055  1
  Al  Al90  1  0.003248  0.800640  0.483357  1
  Al  Al91  1  0.503248  0.300718  0.483932  1
  Al  Al92  1  0.503248  0.834122  0.447517  1
  Al  Al93  1  0.503248  0.400538  0.465757  1
  Al  Al94  1  0.503248  0.934031  0.429466  1
  Al  Al95  1  0.503248  0.500857  0.447888  1
  Al  Al96  1  0.503248  0.967410  0.483552  1
  Al  Al97  1  0.003248  0.500522  0.537362  1
  Al  Al98  1  0.003248  0.033912  0.501509  1
  Al  Al99  1  0.503248  0.533947  0.501488  1
  Al  Al100  1  0.503248  1.000472  0.537239  1
  Al  Al101  1  0.503248  0.100474  0.519495  1
  Al  Al102  1  0.503248  0.567007  0.555085  1
  Al  Al103  1  0.503248  0.133848  0.573535  1
  Al  Al104  1  0.503248  0.667382  0.537291  1
  Al  Al105  1  0.003248  0.267309  0.519798  1
  Al  Al106  1  0.003248  0.733867  0.555151  1
  Al  Al107  1  0.503248  0.233818  0.555637  1
  Al  Al108  1  0.503248  0.767203  0.519226  1
  Al  Al109  1  0.503248  0.333669  0.537534  1
  Al  Al110  1  0.503248  0.867063  0.501155  1
  Al  Al111  1  0.503248  0.434107  0.519654  1
  Al  Al112  1  0.503248  0.900454  0.555099  1
  Al  Al113  1  0.003248  0.433731  0.609046  1
  Al  Al114  1  0.003248  0.966860  0.572906  1
  Al  Al115  1  0.503248  0.467140  0.573227  1
  Al  Al116  1  0.503248  0.933290  0.608561  1
  Al  Al117  1  0.503248  0.033610  0.590903  1
  Al  Al118  1  0.503248  0.500260  0.626793  1
  Al  Al119  1  0.503248  0.066406  0.644558  1
  Al  Al120  1  0.503248  0.600815  0.608977  1
  Al  Al121  1  0.003248  0.200407  0.591439  1
  Al  Al122  1  0.003248  0.667187  0.626660  1
  Al  Al123  1  0.503248  0.166745  0.627294  1
  Al  Al124  1  0.503248  0.700550  0.590895  1
  Al  Al125  1  0.503248  0.266857  0.609359  1
  Al  Al126  1  0.503248  0.800127  0.572881  1
  Al  Al127  1  0.503248  0.367222  0.591423  1
  Al  Al128  1  0.503248  0.833711  0.627110  1
  Al  Al129  1  0.003248  0.366619  0.681031  1
  Al  Al130  1  0.003248  0.899429  0.644403  1
  Al  Al131  1  0.503248  0.400361  0.644904  1
  Al  Al132  1  0.503248  0.865418  0.681847  1
  Al  Al133  1  0.503248  0.965420  0.661657  1
  Al  Al134  1  0.503248  0.432496  0.697767  1
  Al  Al135  1  0.503248  0.998576  0.713627  1
  Al  Al136  1  0.503248  0.534766  0.679935  1
  Al  Al137  1  0.003248  0.133151  0.663316  1
  Al  Al138  1  0.003248  0.599849  0.697142  1
  Al  Al139  1  0.503248  0.097281  0.696759  1
  Al  Al140  1  0.503248  0.633896  0.663021  1
  Al  Al141  1  0.503248  0.198299  0.680732  1
  Al  Al142  1  0.503248  0.733201  0.644320  1
  Al  Al143  1  0.503248  0.301066  0.662785  1
  Al  Al144  1  0.503248  0.765099  0.696606  1
