# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69847521
_cell_length_b   4.97552761
_cell_length_c   48.76830663
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.91222605
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti30 Al30'
_cell_volume   2078.03839471
_cell_formula_units_Z   30
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  0.527949  0.625314  0.299178  1
  Ti  Ti2  1  0.840404  0.532688  0.313658  1
  Ti  Ti3  1  0.216145  0.718845  0.285039  1
  Ti  Ti4  1  0.460700  0.339896  0.343720  1
  Ti  Ti5  1  0.768418  0.246994  0.358942  1
  Ti  Ti6  1  0.151215  0.432680  0.329398  1
  Ti  Ti7  1  0.388416  0.056657  0.389859  1
  Ti  Ti8  1  0.697703  0.961674  0.404884  1
  Ti  Ti9  1  0.077990  0.150698  0.374803  1
  Ti  Ti10  1  0.316845  0.771066  0.435307  1
  Ti  Ti11  1  0.626123  0.676280  0.450427  1
  Ti  Ti12  1  0.007102  0.865723  0.420151  1
  Ti  Ti13  1  0.245181  0.486191  0.480864  1
  Ti  Ti14  1  0.554706  0.391245  0.496031  1
  Ti  Ti15  1  0.935505  0.581066  0.465652  1
  Ti  Ti16  1  0.173743  0.201204  0.526383  1
  Ti  Ti17  1  0.483368  0.106233  0.541601  1
  Ti  Ti18  1  0.864117  0.296070  0.511196  1
  Ti  Ti19  1  0.102060  0.916551  0.571933  1
  Ti  Ti20  1  0.411768  0.821414  0.587112  1
  Ti  Ti21  1  0.792680  0.011061  0.556815  1
  Ti  Ti22  1  0.030445  0.630836  0.617204  1
  Ti  Ti23  1  0.341415  0.536438  0.632597  1
  Ti  Ti24  1  0.720973  0.725484  0.602341  1
  Ti  Ti25  1  0.958562  0.347932  0.663340  1
  Ti  Ti26  1  0.268877  0.253764  0.678096  1
  Ti  Ti27  1  0.649544  0.440823  0.648424  1
  Ti  Ti28  1  0.890817  0.065619  0.707766  1
  Ti  Ti29  1  0.196016  0.980280  0.721311  1
  Ti  Ti30  1  0.578069  0.154439  0.693475  1
  Al  Al31  1  0.686833  0.080512  0.305883  1
  Al  Al32  1  0.067023  0.268669  0.278732  1
  Al  Al33  1  0.374969  0.173393  0.291354  1
  Al  Al34  1  0.614320  0.794318  0.351833  1
  Al  Al35  1  0.994026  0.982463  0.322169  1
  Al  Al36  1  0.304680  0.887931  0.337213  1
  Al  Al37  1  0.542981  0.508725  0.397178  1
  Al  Al38  1  0.923465  0.697971  0.367030  1
  Al  Al39  1  0.233939  0.602793  0.382243  1
  Al  Al40  1  0.471552  0.223829  0.442908  1
  Al  Al41  1  0.851874  0.413705  0.412442  1
  Al  Al42  1  0.161856  0.318532  0.427778  1
  Al  Al43  1  0.400013  0.938681  0.488446  1
  Al  Al44  1  0.780867  0.128695  0.458055  1
  Al  Al45  1  0.090421  0.033553  0.473261  1
  Al  Al46  1  0.328458  0.653790  0.533989  1
  Al  Al47  1  0.709417  0.843666  0.503620  1
  Al  Al48  1  0.018865  0.748713  0.518798  1
  Al  Al49  1  0.257241  0.368798  0.579495  1
  Al  Al50  1  0.637931  0.558592  0.549176  1
  Al  Al51  1  0.947246  0.463560  0.564283  1
  Al  Al52  1  0.185410  0.084856  0.625021  1
  Al  Al53  1  0.566926  0.273479  0.594837  1
  Al  Al54  1  0.875593  0.178848  0.610050  1
  Al  Al55  1  0.113674  0.799748  0.669575  1
  Al  Al56  1  0.495226  0.988157  0.640290  1
  Al  Al57  1  0.804238  0.893584  0.655275  1
  Al  Al58  1  0.046921  0.519869  0.715385  1
  Al  Al59  1  0.423262  0.700291  0.686071  1
  Al  Al60  1  0.733851  0.608027  0.701069  1
