# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00072789
_cell_length_b   12.43805147
_cell_length_c   48.79166450
_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   'Ti24 Al48'
_cell_volume   2427.93467742
_cell_formula_units_Z   24
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  0.002750  0.897076  0.337831  1
  Ti  Ti2  1  0.002750  0.799022  0.287731  1
  Ti  Ti3  1  1.002750  0.397076  0.337831  1
  Ti  Ti4  1  1.002750  0.299022  0.287731  1
  Ti  Ti5  1  0.002750  0.795560  0.415070  1
  Ti  Ti6  1  0.002750  0.696122  0.363615  1
  Ti  Ti7  1  0.002750  0.295560  0.415070  1
  Ti  Ti8  1  1.002750  0.196122  0.363615  1
  Ti  Ti9  1  0.002750  0.695201  0.492226  1
  Ti  Ti10  1  0.002750  0.596067  0.440753  1
  Ti  Ti11  1  0.002750  0.195201  0.492226  1
  Ti  Ti12  1  0.002750  0.096067  0.440753  1
  Ti  Ti13  1  0.002750  0.594757  0.569341  1
  Ti  Ti14  1  0.002750  0.495658  0.517884  1
  Ti  Ti15  1  0.002750  0.094757  0.569341  1
  Ti  Ti16  1  0.002750  0.995658  0.517884  1
  Ti  Ti17  1  0.002750  0.494902  0.646608  1
  Ti  Ti18  1  0.002750  0.395335  0.595053  1
  Ti  Ti19  1  1.002750  0.994902  0.646608  1
  Ti  Ti20  1  1.002750  0.895335  0.595053  1
  Ti  Ti21  1  0.002750  0.388485  0.721007  1
  Ti  Ti22  1  0.002750  0.293809  0.672156  1
  Ti  Ti23  1  1.002750  0.888485  0.721007  1
  Ti  Ti24  1  1.002750  0.793809  0.672156  1
  Al  Al25  1  0.002750  0.596145  0.312092  1
  Al  Al26  1  0.502750  0.652894  0.276642  1
  Al  Al27  1  0.502750  0.747218  0.325878  1
  Al  Al28  1  0.502750  0.947799  0.299201  1
  Al  Al29  1  1.002750  0.096145  0.312092  1
  Al  Al30  1  0.502750  0.152894  0.276642  1
  Al  Al31  1  0.502750  0.247218  0.325878  1
  Al  Al32  1  0.502750  0.447799  0.299201  1
  Al  Al33  1  0.002750  0.495981  0.389355  1
  Al  Al34  1  0.502750  0.546497  0.350652  1
  Al  Al35  1  0.502750  0.645563  0.402142  1
  Al  Al36  1  0.502750  0.846783  0.376552  1
  Al  Al37  1  0.002750  0.995981  0.389355  1
  Al  Al38  1  0.502750  0.046497  0.350652  1
  Al  Al39  1  0.502750  0.145563  0.402142  1
  Al  Al40  1  0.502750  0.346783  0.376552  1
  Al  Al41  1  0.002750  0.395610  0.466479  1
  Al  Al42  1  0.502750  0.445811  0.427925  1
  Al  Al43  1  0.502750  0.545197  0.479276  1
  Al  Al44  1  0.502750  0.746064  0.453693  1
  Al  Al45  1  0.002750  0.895610  0.466479  1
  Al  Al46  1  0.502750  0.945811  0.427925  1
  Al  Al47  1  0.502750  0.045197  0.479276  1
  Al  Al48  1  0.502750  0.246064  0.453693  1
  Al  Al49  1  0.002750  0.295259  0.543637  1
  Al  Al50  1  0.502750  0.345429  0.505055  1
  Al  Al51  1  0.502750  0.444764  0.556418  1
  Al  Al52  1  0.502750  0.645672  0.530832  1
  Al  Al53  1  0.002750  0.795259  0.543637  1
  Al  Al54  1  0.502750  0.845429  0.505055  1
  Al  Al55  1  0.502750  0.944764  0.556418  1
  Al  Al56  1  0.502750  0.145672  0.530832  1
  Al  Al57  1  0.002750  0.194808  0.620698  1
  Al  Al58  1  0.502750  0.245062  0.582195  1
  Al  Al59  1  0.502750  0.344545  0.633599  1
  Al  Al60  1  0.502750  0.545234  0.607971  1
  Al  Al61  1  0.002750  0.694808  0.620698  1
  Al  Al62  1  0.502750  0.745062  0.582195  1
  Al  Al63  1  0.502750  0.844545  0.633599  1
  Al  Al64  1  0.502750  0.045234  0.607971  1
  Al  Al65  1  1.002750  0.093684  0.698096  1
  Al  Al66  1  0.502750  0.144557  0.659202  1
  Al  Al67  1  0.502750  0.240618  0.709978  1
  Al  Al68  1  0.502750  0.445907  0.684620  1
  Al  Al69  1  0.002750  0.593684  0.698096  1
  Al  Al70  1  0.502750  0.644557  0.659202  1
  Al  Al71  1  0.502750  0.740618  0.709978  1
  Al  Al72  1  0.502750  0.945907  0.684620  1
