# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73631030
_cell_length_b   6.90438430
_cell_length_c   48.36895614
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.42016910
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti32 Al32'
_cell_volume   2131.25063616
_cell_formula_units_Z   32
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  0.458007  0.410565  0.323083  1
  Ti  Ti2  1  0.958007  0.410565  0.323083  1
  Ti  Ti3  1  0.826192  0.646934  0.293813  1
  Ti  Ti4  1  0.326192  0.646934  0.293813  1
  Ti  Ti5  1  0.724739  0.942470  0.381765  1
  Ti  Ti6  1  0.224739  0.942470  0.381765  1
  Ti  Ti7  1  0.091025  0.175776  0.351973  1
  Ti  Ti8  1  0.591025  0.175776  0.351973  1
  Ti  Ti9  1  0.991679  0.474907  0.440891  1
  Ti  Ti10  1  0.491679  0.474907  0.440891  1
  Ti  Ti11  1  0.358202  0.708678  0.411424  1
  Ti  Ti12  1  0.858202  0.708678  0.411424  1
  Ti  Ti13  1  0.258825  0.007722  0.499882  1
  Ti  Ti14  1  0.758825  0.007722  0.499882  1
  Ti  Ti15  1  0.625271  0.241349  0.470353  1
  Ti  Ti16  1  0.125271  0.241349  0.470353  1
  Ti  Ti17  1  0.525955  0.540514  0.559023  1
  Ti  Ti18  1  0.025955  0.540514  0.559023  1
  Ti  Ti19  1  0.892344  0.774034  0.529462  1
  Ti  Ti20  1  0.392344  0.774034  0.529462  1
  Ti  Ti21  1  0.792924  0.072992  0.617753  1
  Ti  Ti22  1  0.292924  0.072992  0.617753  1
  Ti  Ti23  1  0.159565  0.306980  0.588421  1
  Ti  Ti24  1  0.659565  0.306980  0.588421  1
  Ti  Ti25  1  0.060857  0.607472  0.677657  1
  Ti  Ti26  1  0.560857  0.607472  0.677657  1
  Ti  Ti27  1  0.426283  0.839026  0.647801  1
  Ti  Ti28  1  0.926283  0.839026  0.647801  1
  Ti  Ti29  1  0.338467  0.161311  0.733646  1
  Ti  Ti30  1  0.838467  0.161311  0.733646  1
  Ti  Ti31  1  0.693520  0.371574  0.706267  1
  Ti  Ti32  1  0.193520  0.371574  0.706267  1
  Al  Al33  1  0.952044  0.400098  0.266918  1
  Al  Al34  1  0.452044  0.400098  0.266918  1
  Al  Al35  1  0.575498  0.147153  0.293706  1
  Al  Al36  1  0.075498  0.147153  0.293706  1
  Al  Al37  1  0.208305  0.911076  0.322883  1
  Al  Al38  1  0.708305  0.911076  0.322883  1
  Al  Al39  1  0.841024  0.675763  0.352566  1
  Al  Al40  1  0.341024  0.675763  0.352566  1
  Al  Al41  1  0.474418  0.441852  0.381899  1
  Al  Al42  1  0.974418  0.441852  0.381899  1
  Al  Al43  1  0.108198  0.208686  0.411244  1
  Al  Al44  1  0.608198  0.208686  0.411244  1
  Al  Al45  1  0.741774  0.975086  0.440841  1
  Al  Al46  1  0.241774  0.975086  0.440841  1
  Al  Al47  1  0.375248  0.741302  0.470419  1
  Al  Al48  1  0.875248  0.741302  0.470419  1
  Al  Al49  1  0.008802  0.507675  0.499936  1
  Al  Al50  1  0.508802  0.507675  0.499936  1
  Al  Al51  1  0.642423  0.274183  0.529406  1
  Al  Al52  1  0.142423  0.274183  0.529406  1
  Al  Al53  1  0.275945  0.040507  0.558878  1
  Al  Al54  1  0.775945  0.040507  0.558878  1
  Al  Al55  1  0.909298  0.806475  0.588557  1
  Al  Al56  1  0.409298  0.806475  0.588557  1
  Al  Al57  1  0.543033  0.573166  0.618212  1
  Al  Al58  1  0.043033  0.573166  0.618212  1
  Al  Al59  1  0.176970  0.340308  0.647328  1
  Al  Al60  1  0.676970  0.340308  0.647328  1
  Al  Al61  1  0.810311  0.106304  0.676210  1
  Al  Al62  1  0.310311  0.106304  0.676210  1
  Al  Al63  1  0.441136  0.867724  0.707396  1
  Al  Al64  1  0.941136  0.867724  0.707396  1
