# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13318434
_cell_length_b   9.89668043
_cell_length_c   46.15613240
_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   'Ti27 Al27'
_cell_volume   1888.00757774
_cell_formula_units_Z   27
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  0.502291  0.375502  0.309569  1
  Ti  Ti2  1  0.502291  0.136264  0.278968  1
  Ti  Ti3  1  0.502291  0.757533  0.294293  1
  Ti  Ti4  1  0.502291  0.221695  0.359942  1
  Ti  Ti5  1  0.502291  0.988821  0.327019  1
  Ti  Ti6  1  0.502291  0.605117  0.343372  1
  Ti  Ti7  1  0.502291  0.067373  0.410244  1
  Ti  Ti8  1  0.502291  0.836028  0.377075  1
  Ti  Ti9  1  0.502291  0.451601  0.393497  1
  Ti  Ti10  1  0.502291  0.913402  0.460407  1
  Ti  Ti11  1  0.502291  0.682362  0.427029  1
  Ti  Ti12  1  0.502291  0.297949  0.443646  1
  Ti  Ti13  1  0.502291  0.759582  0.510525  1
  Ti  Ti14  1  0.502291  0.528695  0.477099  1
  Ti  Ti15  1  0.502291  0.144149  0.493793  1
  Ti  Ti16  1  0.502291  0.605937  0.560629  1
  Ti  Ti17  1  0.502291  0.374965  0.527196  1
  Ti  Ti18  1  0.502291  0.990272  0.543940  1
  Ti  Ti19  1  0.502291  0.452465  0.610616  1
  Ti  Ti20  1  0.502291  0.221067  0.577291  1
  Ti  Ti21  1  0.502291  0.836466  0.594156  1
  Ti  Ti22  1  0.502291  0.299900  0.660663  1
  Ti  Ti23  1  0.502291  0.066597  0.627431  1
  Ti  Ti24  1  0.502291  0.682785  0.644452  1
  Ti  Ti25  1  0.502291  0.147858  0.709352  1
  Ti  Ti26  1  0.502291  0.912547  0.677961  1
  Ti  Ti27  1  0.502291  0.529516  0.693719  1
  Al  Al28  1  0.002291  0.183788  0.318608  1
  Al  Al29  1  0.002291  0.946797  0.285702  1
  Al  Al30  1  0.002291  0.565877  0.301654  1
  Al  Al31  1  0.002291  0.028928  0.368557  1
  Al  Al32  1  0.002291  0.796990  0.335669  1
  Al  Al33  1  0.002291  0.413577  0.351681  1
  Al  Al34  1  0.002291  0.874874  0.418701  1
  Al  Al35  1  0.002291  0.643581  0.385251  1
  Al  Al36  1  0.002291  0.259525  0.401825  1
  Al  Al37  1  0.002291  0.721021  0.468771  1
  Al  Al38  1  0.002291  0.490126  0.435310  1
  Al  Al39  1  0.002291  0.105719  0.452022  1
  Al  Al40  1  0.002291  0.567292  0.518864  1
  Al  Al41  1  0.002291  0.336432  0.485428  1
  Al  Al42  1  0.002291  0.951855  0.502169  1
  Al  Al43  1  0.002291  0.413567  0.568928  1
  Al  Al44  1  0.002291  0.182610  0.535547  1
  Al  Al45  1  0.002291  0.798082  0.552323  1
  Al  Al46  1  0.002291  0.259918  0.618916  1
  Al  Al47  1  0.002291  0.028667  0.585694  1
  Al  Al48  1  0.002291  0.644680  0.602472  1
  Al  Al49  1  0.002291  0.107301  0.668157  1
  Al  Al50  1  0.002291  0.874530  0.636023  1
  Al  Al51  1  0.002291  0.491046  0.652162  1
  Al  Al52  1  0.002291  0.961749  0.716508  1
  Al  Al53  1  0.002291  0.720954  0.686410  1
  Al  Al54  1  0.002291  0.338585  0.702142  1
