# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91647868
_cell_length_b   14.26802450
_cell_length_c   50.05971185
_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   'Ti28 Al56'
_cell_volume   2797.35741498
_cell_formula_units_Z   28
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  0.503639  0.415747  0.314084  1
  Ti  Ti2  1  0.003639  0.526949  0.292635  1
  Ti  Ti3  1  0.003639  0.915747  0.314084  1
  Ti  Ti4  1  0.503639  0.026949  0.292635  1
  Ti  Ti5  1  0.503639  0.573929  0.381758  1
  Ti  Ti6  1  0.003639  0.687419  0.359456  1
  Ti  Ti7  1  0.003639  0.073929  0.381758  1
  Ti  Ti8  1  0.503639  0.187419  0.359456  1
  Ti  Ti9  1  0.503639  0.732799  0.448424  1
  Ti  Ti10  1  0.003639  0.846080  0.426179  1
  Ti  Ti11  1  0.003639  0.232799  0.448424  1
  Ti  Ti12  1  0.503639  0.346080  0.426179  1
  Ti  Ti13  1  0.503639  0.891462  0.515289  1
  Ti  Ti14  1  0.003639  0.004730  0.493137  1
  Ti  Ti15  1  0.003639  0.391462  0.515289  1
  Ti  Ti16  1  0.503639  0.504730  0.493137  1
  Ti  Ti17  1  0.503639  0.050202  0.582127  1
  Ti  Ti18  1  0.003639  0.163473  0.559956  1
  Ti  Ti19  1  0.003639  0.550202  0.582127  1
  Ti  Ti20  1  0.503639  0.663473  0.559956  1
  Ti  Ti21  1  0.503639  0.209171  0.649076  1
  Ti  Ti22  1  0.003639  0.322083  0.626881  1
  Ti  Ti23  1  0.003639  0.709171  0.649076  1
  Ti  Ti24  1  0.503639  0.822083  0.626881  1
  Ti  Ti25  1  0.503639  0.369140  0.715185  1
  Ti  Ti26  1  0.003639  0.480544  0.693753  1
  Ti  Ti27  1  0.003639  0.869140  0.715185  1
  Ti  Ti28  1  0.503639  0.980544  0.693753  1
  Al  Al29  1  0.503639  0.642445  0.273680  1
  Al  Al30  1  0.003639  0.722179  0.304124  1
  Al  Al31  1  0.503639  0.607491  0.326487  1
  Al  Al32  1  0.003639  0.336635  0.282794  1
  Al  Al33  1  0.003639  0.142445  0.273680  1
  Al  Al34  1  0.503639  0.222179  0.304124  1
  Al  Al35  1  0.003639  0.107491  0.326487  1
  Al  Al36  1  0.503639  0.836635  0.282794  1
  Al  Al37  1  0.503639  0.801745  0.337153  1
  Al  Al38  1  0.003639  0.880897  0.370215  1
  Al  Al39  1  0.503639  0.767129  0.392816  1
  Al  Al40  1  0.003639  0.494012  0.348207  1
  Al  Al41  1  0.003639  0.301745  0.337153  1
  Al  Al42  1  0.503639  0.380897  0.370215  1
  Al  Al43  1  0.003639  0.267129  0.392816  1
  Al  Al44  1  0.503639  0.994012  0.348207  1
  Al  Al45  1  0.503639  0.959909  0.403925  1
  Al  Al46  1  0.003639  0.039346  0.437426  1
  Al  Al47  1  0.503639  0.925725  0.459682  1
  Al  Al48  1  0.003639  0.653063  0.415057  1
  Al  Al49  1  0.003639  0.459909  0.403925  1
  Al  Al50  1  0.503639  0.539346  0.437426  1
  Al  Al51  1  0.003639  0.425725  0.459682  1
  Al  Al52  1  0.503639  0.153063  0.415057  1
  Al  Al53  1  0.503639  0.118784  0.470795  1
  Al  Al54  1  0.003639  0.198135  0.504191  1
  Al  Al55  1  0.503639  0.084482  0.526538  1
  Al  Al56  1  0.003639  0.811814  0.481827  1
  Al  Al57  1  0.003639  0.618784  0.470795  1
  Al  Al58  1  0.503639  0.698135  0.504191  1
  Al  Al59  1  0.003639  0.584482  0.526538  1
  Al  Al60  1  0.503639  0.311814  0.481827  1
  Al  Al61  1  0.503639  0.277473  0.537624  1
  Al  Al62  1  0.003639  0.356778  0.571072  1
  Al  Al63  1  0.503639  0.243139  0.593421  1
  Al  Al64  1  0.003639  0.970453  0.548713  1
  Al  Al65  1  0.003639  0.777473  0.537624  1
  Al  Al66  1  0.503639  0.856778  0.571072  1
  Al  Al67  1  0.003639  0.743139  0.593421  1
  Al  Al68  1  0.503639  0.470453  0.548713  1
  Al  Al69  1  0.503639  0.436060  0.604389  1
  Al  Al70  1  0.003639  0.515723  0.637900  1
  Al  Al71  1  0.503639  0.402669  0.659827  1
  Al  Al72  1  0.003639  0.129291  0.615541  1
  Al  Al73  1  0.003639  0.936060  0.604389  1
  Al  Al74  1  0.503639  0.015723  0.637900  1
  Al  Al75  1  0.003639  0.902669  0.659827  1
  Al  Al76  1  0.503639  0.629291  0.615541  1
  Al  Al77  1  0.503639  0.594621  0.670913  1
  Al  Al78  1  0.003639  0.674584  0.704266  1
  Al  Al79  1  0.503639  0.559384  0.724488  1
  Al  Al80  1  0.003639  0.287339  0.682524  1
  Al  Al81  1  0.003639  0.094621  0.670913  1
  Al  Al82  1  0.503639  0.174584  0.704266  1
  Al  Al83  1  0.003639  0.059384  0.724488  1
  Al  Al84  1  0.503639  0.787339  0.682524  1
