# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99623761
_cell_length_b   23.88760561
_cell_length_c   50.86030702
_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   4855.15277898
_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  0.003314  0.057777  0.320640  1
  Ti  Ti2  1  0.003314  0.570181  0.283079  1
  Ti  Ti3  1  0.003314  0.990938  0.277173  1
  Ti  Ti4  1  0.003314  0.476564  0.314769  1
  Ti  Ti5  1  0.003314  0.313234  0.301376  1
  Ti  Ti6  1  0.003314  0.799313  0.339526  1
  Ti  Ti7  1  0.003314  0.219585  0.333238  1
  Ti  Ti8  1  0.003314  0.732137  0.295379  1
  Ti  Ti9  1  1.003314  0.029500  0.397601  1
  Ti  Ti10  1  0.003314  0.543006  0.359645  1
  Ti  Ti11  1  0.003314  0.961920  0.352706  1
  Ti  Ti12  1  0.003314  0.448650  0.391464  1
  Ti  Ti13  1  0.003314  0.286290  0.378441  1
  Ti  Ti14  1  1.003314  0.772710  0.417013  1
  Ti  Ti15  1  0.003314  0.192047  0.410506  1
  Ti  Ti16  1  0.003314  0.705738  0.372257  1
  Ti  Ti17  1  1.003314  1.002157  0.474683  1
  Ti  Ti18  1  0.003314  0.515880  0.436518  1
  Ti  Ti19  1  1.003314  0.934981  0.429652  1
  Ti  Ti20  1  0.003314  0.421525  0.468460  1
  Ti  Ti21  1  0.003314  0.258996  0.455559  1
  Ti  Ti22  1  1.003314  0.745509  0.494185  1
  Ti  Ti23  1  0.003314  0.164654  0.487540  1
  Ti  Ti24  1  1.003314  0.678477  0.449305  1
  Ti  Ti25  1  1.003314  0.974979  0.551771  1
  Ti  Ti26  1  1.003314  0.488719  0.513515  1
  Ti  Ti27  1  1.003314  0.907879  0.506856  1
  Ti  Ti28  1  1.003314  0.394313  0.545466  1
  Ti  Ti29  1  0.003314  0.231780  0.532585  1
  Ti  Ti30  1  1.003314  0.718343  0.571392  1
  Ti  Ti31  1  0.003314  0.137525  0.564572  1
  Ti  Ti32  1  1.003314  0.651231  0.526377  1
  Ti  Ti33  1  1.003314  0.947487  0.628647  1
  Ti  Ti34  1  1.003314  0.461326  0.590485  1
  Ti  Ti35  1  1.003314  0.880600  0.584000  1
  Ti  Ti36  1  1.003314  0.366901  0.622521  1
  Ti  Ti37  1  0.003314  0.204699  0.609692  1
  Ti  Ti38  1  1.003314  0.691734  0.648592  1
  Ti  Ti39  1  0.003314  0.110870  0.641527  1
  Ti  Ti40  1  1.003314  0.624000  0.603480  1
  Ti  Ti41  1  1.003314  0.921015  0.705305  1
  Ti  Ti42  1  1.003314  0.433529  0.667584  1
  Ti  Ti43  1  1.003314  0.853474  0.661476  1
  Ti  Ti44  1  0.003314  0.340045  0.699291  1
  Ti  Ti45  1  0.003314  0.178031  0.686974  1
  Ti  Ti46  1  1.003314  0.660141  0.723015  1
  Ti  Ti47  1  0.003314  0.082448  0.717659  1
  Ti  Ti48  1  1.003314  0.596055  0.680279  1
  Al  Al49  1  0.003314  0.409345  0.272109  1
  Al  Al50  1  0.003314  0.893857  0.307747  1
  Al  Al51  1  0.503314  0.394547  0.307863  1
  Al  Al52  1  0.503314  0.912093  0.272152  1
  Al  Al53  1  0.503314  0.976494  0.315141  1
  Al  Al54  1  0.503314  0.489982  0.276938  1
  Al  Al55  1  0.503314  0.071193  0.282766  1
  Al  Al56  1  0.503314  0.557641  0.321400  1
  Al  Al57  1  0.003314  0.151921  0.289626  1
  Al  Al58  1  0.003314  0.637896  0.327623  1
  Al  Al59  1  0.503314  0.138672  0.326988  1
  Al  Al60  1  0.503314  0.651404  0.288508  1
  Al  Al61  1  0.503314  0.233340  0.295240  1
  Al  Al62  1  0.503314  0.718111  0.333705  1
  Al  Al63  1  0.503314  0.300625  0.339974  1
  Al  Al64  1  0.503314  0.812839  0.301009  1
  Al  Al65  1  0.003314  0.381120  0.346401  1
  Al  Al66  1  1.003314  0.867085  0.384638  1
  Al  Al67  1  0.503314  0.367461  0.384982  1
  Al  Al68  1  0.503314  0.880600  0.345966  1
  Al  Al69  1  0.503314  0.948124  0.391124  1
  Al  Al70  1  0.503314  0.461722  0.352955  1
  Al  Al71  1  0.503314  0.043748  0.359186  1
  Al  Al72  1  0.503314  0.529858  0.398090  1
  Al  Al73  1  0.003314  0.124782  0.365557  1
  Al  Al74  1  0.003314  0.610846  0.404446  1
  Al  Al75  1  0.503314  0.110783  0.404060  1
  Al  Al76  1  0.503314  0.624360  0.366053  1
  Al  Al77  1  0.503314  0.205286  0.371846  1
  Al  Al78  1  0.503314  0.691589  0.410740  1
  Al  Al79  1  0.503314  0.273143  0.417037  1
  Al  Al80  1  0.503314  0.786835  0.378339  1
  Al  Al81  1  0.003314  0.353806  0.423492  1
  Al  Al82  1  1.003314  0.840293  0.461936  1
  Al  Al83  1  0.503314  0.340255  0.462013  1
  Al  Al84  1  0.503314  0.853846  0.423311  1
  Al  Al85  1  0.503314  0.920987  0.468231  1
  Al  Al86  1  0.503314  0.434647  0.429945  1
  Al  Al87  1  0.503314  0.016212  0.436164  1
  Al  Al88  1  0.503314  0.502745  0.475036  1
  Al  Al89  1  0.003314  0.097056  0.442573  1
  Al  Al90  1  1.003314  0.583606  0.481430  1
  Al  Al91  1  0.503314  0.083404  0.481101  1
  Al  Al92  1  0.503314  0.597179  0.442924  1
  Al  Al93  1  0.503314  0.177834  0.448994  1
  Al  Al94  1  0.503314  0.664342  0.487800  1
  Al  Al95  1  0.503314  0.245845  0.494095  1
  Al  Al96  1  0.503314  0.759655  0.455644  1
  Al  Al97  1  0.003314  0.326649  0.500516  1
  Al  Al98  1  1.003314  0.813058  0.539094  1
  Al  Al99  1  0.503314  0.313050  0.539015  1
  Al  Al100  1  0.503314  0.826694  0.500520  1
  Al  Al101  1  0.503314  0.893759  0.545389  1
  Al  Al102  1  0.503314  0.407497  0.506942  1
  Al  Al103  1  0.503314  0.989055  0.513265  1
  Al  Al104  1  0.503314  0.475525  0.552035  1
  Al  Al105  1  1.003314  0.069800  0.519641  1
  Al  Al106  1  1.003314  0.556373  0.558492  1
  Al  Al107  1  0.503314  0.056251  0.558174  1
  Al  Al108  1  0.503314  0.569977  0.519959  1
  Al  Al109  1  0.503314  0.150598  0.526032  1
  Al  Al110  1  0.503314  0.637164  0.564904  1
  Al  Al111  1  0.503314  0.218697  0.571143  1
  Al  Al112  1  0.503314  0.732387  0.532812  1
  Al  Al113  1  0.003314  0.299426  0.577529  1
  Al  Al114  1  1.003314  0.786130  0.616364  1
  Al  Al115  1  0.503314  0.285775  0.616076  1
  Al  Al116  1  0.503314  0.799472  0.577700  1
  Al  Al117  1  0.503314  0.866340  0.622657  1
  Al  Al118  1  0.503314  0.380156  0.583958  1
  Al  Al119  1  0.503314  0.961793  0.590271  1
  Al  Al120  1  0.503314  0.447975  0.629061  1
  Al  Al121  1  0.003314  0.042702  0.596693  1
  Al  Al122  1  1.003314  0.528660  0.635423  1
  Al  Al123  1  0.503314  0.029159  0.634947  1
  Al  Al124  1  0.503314  0.542663  0.596996  1
  Al  Al125  1  0.503314  0.123630  0.603043  1
  Al  Al126  1  0.503314  0.610098  0.641902  1
  Al  Al127  1  0.503314  0.192007  0.648409  1
  Al  Al128  1  0.503314  0.705290  0.610004  1
  Al  Al129  1  0.003314  0.272095  0.654709  1
  Al  Al130  1  1.003314  0.758946  0.693706  1
  Al  Al131  1  0.503314  0.258758  0.694566  1
  Al  Al132  1  0.503314  0.772692  0.655098  1
  Al  Al133  1  0.503314  0.840462  0.699458  1
  Al  Al134  1  0.503314  0.352425  0.660868  1
  Al  Al135  1  0.503314  0.934934  0.667086  1
  Al  Al136  1  0.503314  0.420376  0.705447  1
  Al  Al137  1  0.003314  0.015338  0.673130  1
  Al  Al138  1  1.003314  0.501367  0.711138  1
  Al  Al139  1  0.503314  1.001572  0.712262  1
  Al  Al140  1  0.503314  0.514794  0.673666  1
  Al  Al141  1  0.503314  0.095949  0.679438  1
  Al  Al142  1  0.503314  0.580490  0.717979  1
  Al  Al143  1  0.503314  0.161400  0.723243  1
  Al  Al144  1  0.503314  0.678415  0.686428  1
