# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75550545
_cell_length_b   12.71662746
_cell_length_c   48.58611367
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti24 Al24'
_cell_volume   1702.49319601
_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  1.001228  0.923112  0.287428  1
  Ti  Ti2  1  1.001228  0.248891  0.305267  1
  Ti  Ti3  1  0.001228  0.561328  0.324039  1
  Ti  Ti4  1  1.001228  0.878963  0.340899  1
  Ti  Ti5  1  1.001228  0.197203  0.360168  1
  Ti  Ti6  1  0.001228  0.516475  0.379336  1
  Ti  Ti7  1  1.001228  0.833385  0.397368  1
  Ti  Ti8  1  1.001228  0.149665  0.415698  1
  Ti  Ti9  1  0.001228  0.468378  0.434691  1
  Ti  Ti10  1  1.001228  0.786347  0.453289  1
  Ti  Ti11  1  0.001228  0.103187  0.471592  1
  Ti  Ti12  1  0.001228  0.420658  0.490140  1
  Ti  Ti13  1  1.001228  0.738996  0.508947  1
  Ti  Ti14  1  1.001228  0.056466  0.527494  1
  Ti  Ti15  1  0.001228  0.373307  0.545797  1
  Ti  Ti16  1  0.001228  0.691276  0.564395  1
  Ti  Ti17  1  1.001228  0.009989  0.583389  1
  Ti  Ti18  1  1.001228  0.326269  0.601718  1
  Ti  Ti19  1  1.001228  0.643178  0.619750  1
  Ti  Ti20  1  1.001228  0.962450  0.638918  1
  Ti  Ti21  1  1.001228  0.280690  0.658187  1
  Ti  Ti22  1  1.001228  0.598326  0.675048  1
  Ti  Ti23  1  1.001228  0.910763  0.693819  1
  Ti  Ti24  1  0.001228  0.236541  0.711659  1
  Al  Al25  1  0.501228  0.740822  0.304523  1
  Al  Al26  1  0.501228  0.064199  0.322415  1
  Al  Al27  1  0.501228  0.429251  0.288500  1
  Al  Al28  1  0.501228  0.698373  0.360505  1
  Al  Al29  1  0.501228  0.014491  0.378247  1
  Al  Al30  1  0.501228  0.380381  0.342903  1
  Al  Al31  1  0.501228  0.651381  0.416291  1
  Al  Al32  1  0.501228  0.968125  0.434470  1
  Al  Al33  1  0.501228  0.332742  0.397582  1
  Al  Al34  1  0.501228  0.603675  0.471815  1
  Al  Al35  1  0.501228  0.921335  0.490392  1
  Al  Al36  1  0.501228  0.285308  0.452934  1
  Al  Al37  1  0.501228  0.555978  0.527272  1
  Al  Al38  1  0.501228  0.874345  0.546152  1
  Al  Al39  1  0.501228  0.238318  0.508695  1
  Al  Al40  1  0.501228  0.508273  0.582796  1
  Al  Al41  1  0.501228  0.826912  0.601504  1
  Al  Al42  1  0.501228  0.191528  0.564616  1
  Al  Al43  1  0.501228  0.461280  0.638581  1
  Al  Al44  1  0.501228  0.779273  0.656184  1
  Al  Al45  1  0.501228  0.145163  0.620839  1
  Al  Al46  1  0.501228  0.418832  0.694564  1
  Al  Al47  1  0.501228  0.730402  0.710586  1
  Al  Al48  1  0.501228  0.095454  0.676671  1
