# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95579873
_cell_length_b   23.91830683
_cell_length_c   51.32632957
_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   4856.29239811
_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  0.003379  0.730845  0.295681  1
  Ti  Ti2  1  0.503379  0.490112  0.276276  1
  Ti  Ti3  1  0.003379  0.568628  0.282179  1
  Ti  Ti4  1  0.003379  0.797942  0.339633  1
  Ti  Ti5  1  0.503379  0.230845  0.295681  1
  Ti  Ti6  1  0.003379  0.990112  0.276276  1
  Ti  Ti7  1  0.503379  0.068628  0.282179  1
  Ti  Ti8  1  0.503379  0.297942  0.339633  1
  Ti  Ti9  1  0.003379  0.703483  0.372238  1
  Ti  Ti10  1  0.503379  0.460098  0.352926  1
  Ti  Ti11  1  0.003379  0.541130  0.359648  1
  Ti  Ti12  1  0.003379  0.770255  0.417102  1
  Ti  Ti13  1  0.503379  0.203483  0.372238  1
  Ti  Ti14  1  0.003379  0.960098  0.352926  1
  Ti  Ti15  1  0.503379  0.041130  0.359648  1
  Ti  Ti16  1  0.503379  0.270255  0.417102  1
  Ti  Ti17  1  0.003379  0.675619  0.449329  1
  Ti  Ti18  1  0.503379  0.432352  0.429957  1
  Ti  Ti19  1  0.003379  0.513081  0.436404  1
  Ti  Ti20  1  0.003379  0.742435  0.494290  1
  Ti  Ti21  1  0.503379  0.175619  0.449329  1
  Ti  Ti22  1  0.003379  0.932352  0.429957  1
  Ti  Ti23  1  0.503379  0.013081  0.436404  1
  Ti  Ti24  1  0.503379  0.242435  0.494290  1
  Ti  Ti25  1  0.003379  0.647742  0.526356  1
  Ti  Ti26  1  0.503379  0.404743  0.507080  1
  Ti  Ti27  1  0.003379  0.485341  0.513454  1
  Ti  Ti28  1  0.003379  0.714815  0.571410  1
  Ti  Ti29  1  0.503379  0.147742  0.526356  1
  Ti  Ti30  1  0.003379  0.904743  0.507080  1
  Ti  Ti31  1  0.503379  0.985341  0.513454  1
  Ti  Ti32  1  0.503379  0.214815  0.571410  1
  Ti  Ti33  1  0.003379  0.619903  0.603361  1
  Ti  Ti34  1  0.503379  0.377083  0.584207  1
  Ti  Ti35  1  0.003379  0.457415  0.590543  1
  Ti  Ti36  1  0.003379  0.687592  0.648285  1
  Ti  Ti37  1  0.503379  0.119903  0.603361  1
  Ti  Ti38  1  0.003379  0.877083  0.584207  1
  Ti  Ti39  1  0.503379  0.957415  0.590543  1
  Ti  Ti40  1  0.503379  0.187592  0.648285  1
  Ti  Ti41  1  0.003379  0.591994  0.680035  1
  Ti  Ti42  1  0.503379  0.349416  0.661822  1
  Ti  Ti43  1  0.003379  0.429162  0.667960  1
  Ti  Ti44  1  0.003379  0.656269  0.722749  1
  Ti  Ti45  1  0.503379  0.091994  0.680035  1
  Ti  Ti46  1  0.003379  0.849416  0.661822  1
  Ti  Ti47  1  0.503379  0.929162  0.667960  1
  Ti  Ti48  1  0.503379  0.156269  0.722749  1
  Al  Al49  1  0.003379  0.474830  0.314946  1
  Al  Al50  1  0.003379  0.636059  0.327429  1
  Al  Al51  1  0.503379  0.649673  0.288520  1
  Al  Al52  1  0.503379  0.556020  0.321237  1
  Al  Al53  1  0.503379  0.716251  0.333836  1
  Al  Al54  1  0.503379  0.392960  0.307868  1
  Al  Al55  1  0.003379  0.410936  0.272135  1
  Al  Al56  1  0.503379  0.812005  0.301233  1
  Al  Al57  1  0.503379  0.974830  0.314946  1
  Al  Al58  1  0.503379  0.136059  0.327429  1
  Al  Al59  1  0.003379  0.149673  0.288520  1
  Al  Al60  1  0.003379  0.056020  0.321237  1
  Al  Al61  1  0.003379  0.216251  0.333836  1
  Al  Al62  1  0.003379  0.892960  0.307868  1
  Al  Al63  1  0.503379  0.910936  0.272135  1
  Al  Al64  1  0.003379  0.312005  0.301233  1
  Al  Al65  1  0.003379  0.445791  0.391430  1
  Al  Al66  1  0.003379  0.608695  0.404471  1
  Al  Al67  1  0.503379  0.621980  0.365969  1
  Al  Al68  1  0.503379  0.527314  0.397963  1
  Al  Al69  1  0.503379  0.688921  0.410740  1
  Al  Al70  1  0.503379  0.364736  0.384825  1
  Al  Al71  1  0.003379  0.379318  0.346185  1
  Al  Al72  1  0.503379  0.784896  0.378445  1
  Al  Al73  1  0.503379  0.945791  0.391430  1
  Al  Al74  1  0.503379  0.108695  0.404471  1
  Al  Al75  1  0.003379  0.121980  0.365969  1
  Al  Al76  1  0.003379  0.027314  0.397963  1
  Al  Al77  1  0.003379  0.188921  0.410740  1
  Al  Al78  1  0.003379  0.864736  0.384825  1
  Al  Al79  1  0.503379  0.879318  0.346185  1
  Al  Al80  1  0.003379  0.284896  0.378445  1
  Al  Al81  1  0.003379  0.418174  0.468512  1
  Al  Al82  1  0.003379  0.580711  0.481398  1
  Al  Al83  1  0.503379  0.594035  0.442857  1
  Al  Al84  1  0.503379  0.499575  0.474923  1
  Al  Al85  1  0.503379  0.661021  0.487790  1
  Al  Al86  1  0.503379  0.337136  0.462096  1
  Al  Al87  1  0.003379  0.351606  0.423541  1
  Al  Al88  1  0.503379  0.757006  0.455753  1
  Al  Al89  1  0.503379  0.918174  0.468512  1
  Al  Al90  1  0.503379  0.080711  0.481398  1
  Al  Al91  1  0.003379  0.094035  0.442857  1
  Al  Al92  1  0.003379  0.999575  0.474923  1
  Al  Al93  1  0.003379  0.161021  0.487790  1
  Al  Al94  1  0.003379  0.837136  0.462096  1
  Al  Al95  1  0.503379  0.851606  0.423541  1
  Al  Al96  1  0.003379  0.257006  0.455753  1
  Al  Al97  1  0.003379  0.390446  0.545607  1
  Al  Al98  1  0.003379  0.552867  0.558457  1
  Al  Al99  1  0.503379  0.566223  0.519875  1
  Al  Al100  1  0.503379  0.471866  0.552013  1
  Al  Al101  1  0.503379  0.633297  0.564827  1
  Al  Al102  1  0.503379  0.309471  0.539221  1
  Al  Al103  1  0.003379  0.323900  0.500710  1
  Al  Al104  1  0.503379  0.729184  0.532888  1
  Al  Al105  1  0.503379  0.890446  0.545607  1
  Al  Al106  1  0.503379  0.052867  0.558457  1
  Al  Al107  1  0.003379  0.066223  0.519875  1
  Al  Al108  1  0.003379  0.971866  0.552013  1
  Al  Al109  1  0.003379  0.133297  0.564827  1
  Al  Al110  1  0.003379  0.809471  0.539221  1
  Al  Al111  1  0.503379  0.823900  0.500710  1
  Al  Al112  1  0.003379  0.229184  0.532888  1
  Al  Al113  1  0.003379  0.362780  0.622923  1
  Al  Al114  1  0.003379  0.524622  0.635448  1
  Al  Al115  1  0.503379  0.538306  0.596938  1
  Al  Al116  1  0.503379  0.443679  0.629246  1
  Al  Al117  1  0.503379  0.605701  0.641689  1
  Al  Al118  1  0.503379  0.282220  0.616415  1
  Al  Al119  1  0.003379  0.296287  0.577854  1
  Al  Al120  1  0.503379  0.701569  0.609878  1
  Al  Al121  1  0.503379  0.862780  0.622923  1
  Al  Al122  1  0.503379  0.024622  0.635448  1
  Al  Al123  1  0.003379  0.038306  0.596938  1
  Al  Al124  1  0.003379  0.943679  0.629246  1
  Al  Al125  1  0.003379  0.105701  0.641689  1
  Al  Al126  1  0.003379  0.782220  0.616415  1
  Al  Al127  1  0.503379  0.796287  0.577854  1
  Al  Al128  1  0.003379  0.201569  0.609878  1
  Al  Al129  1  0.003379  0.335283  0.699257  1
  Al  Al130  1  0.003379  0.497817  0.710979  1
  Al  Al131  1  0.503379  0.510322  0.673528  1
  Al  Al132  1  0.503379  0.416903  0.705416  1
  Al  Al133  1  0.503379  0.576237  0.717724  1
  Al  Al134  1  0.503379  0.254136  0.693298  1
  Al  Al135  1  0.003379  0.268999  0.654937  1
  Al  Al136  1  0.503379  0.674387  0.686077  1
  Al  Al137  1  0.503379  0.835283  0.699257  1
  Al  Al138  1  0.503379  0.997817  0.710979  1
  Al  Al139  1  0.003379  0.010322  0.673528  1
  Al  Al140  1  0.003379  0.916903  0.705416  1
  Al  Al141  1  0.003379  0.076237  0.717724  1
  Al  Al142  1  0.003379  0.754136  0.693298  1
  Al  Al143  1  0.503379  0.768999  0.654937  1
  Al  Al144  1  0.003379  0.174387  0.686077  1
