# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75429335
_cell_length_b   13.58721801
_cell_length_c   45.46551715
_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   1701.46442476
_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  1.001449  0.363649  0.319554  1
  Ti  Ti2  1  1.001449  0.722590  0.301499  1
  Ti  Ti3  1  1.001449  0.080872  0.283196  1
  Ti  Ti4  1  1.001449  0.281066  0.374437  1
  Ti  Ti5  1  1.001449  0.640941  0.355758  1
  Ti  Ti6  1  1.001449  0.001683  0.337075  1
  Ti  Ti7  1  1.001449  0.198089  0.430073  1
  Ti  Ti8  1  1.001449  0.559442  0.411866  1
  Ti  Ti9  1  0.001449  0.920534  0.393355  1
  Ti  Ti10  1  0.001449  0.116002  0.486042  1
  Ti  Ti11  1  1.001449  0.476651  0.467360  1
  Ti  Ti12  1  0.001449  0.837644  0.448878  1
  Ti  Ti13  1  0.001449  0.033753  0.541887  1
  Ti  Ti14  1  1.001449  0.393844  0.522915  1
  Ti  Ti15  1  1.001449  0.755132  0.504540  1
  Ti  Ti16  1  1.001449  0.950881  0.597277  1
  Ti  Ti17  1  0.001449  0.311575  0.578848  1
  Ti  Ti18  1  1.001449  0.672537  0.560136  1
  Ti  Ti19  1  1.001449  0.869258  0.653263  1
  Ti  Ti20  1  0.001449  0.230243  0.635360  1
  Ti  Ti21  1  1.001449  0.589072  0.615459  1
  Ti  Ti22  1  1.001449  0.784514  0.707372  1
  Ti  Ti23  1  1.001449  0.146958  0.689496  1
  Ti  Ti24  1  1.001449  0.507750  0.671112  1
  Al  Al25  1  0.501449  0.183650  0.327906  1
  Al  Al26  1  0.501449  0.543510  0.309808  1
  Al  Al27  1  0.501449  0.902035  0.291448  1
  Al  Al28  1  0.501449  0.100443  0.383507  1
  Al  Al29  1  0.501449  0.461607  0.365700  1
  Al  Al30  1  0.501449  0.822093  0.347326  1
  Al  Al31  1  0.501449  0.018146  0.439667  1
  Al  Al32  1  0.501449  0.378655  0.420973  1
  Al  Al33  1  0.501449  0.739531  0.402384  1
  Al  Al34  1  0.501449  0.935662  0.495375  1
  Al  Al35  1  0.501449  0.296083  0.476515  1
  Al  Al36  1  0.501449  0.657274  0.458177  1
  Al  Al37  1  0.501449  0.853032  0.550925  1
  Al  Al38  1  0.501449  0.213791  0.532458  1
  Al  Al39  1  0.501449  0.574546  0.513740  1
  Al  Al40  1  0.501449  0.770626  0.606568  1
  Al  Al41  1  0.501449  0.131901  0.588501  1
  Al  Al42  1  0.501449  0.491721  0.569188  1
  Al  Al43  1  0.501449  0.688099  0.661078  1
  Al  Al44  1  0.501449  0.048843  0.643481  1
  Al  Al45  1  0.501449  0.409230  0.625085  1
  Al  Al46  1  0.501449  0.606860  0.715180  1
  Al  Al47  1  0.501449  0.965438  0.699264  1
  Al  Al48  1  0.501449  0.327830  0.681473  1
