# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74707422
_cell_length_b   9.22956410
_cell_length_c   48.35640779
_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   'Ti18 Al18'
_cell_volume   1226.04275604
_cell_formula_units_Z   18
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  1.002767  0.532747  0.331865  1
  Ti  Ti2  1  1.002767  0.059788  0.281749  1
  Ti  Ti3  1  1.002767  0.800749  0.305966  1
  Ti  Ti4  1  1.002767  0.736095  0.409039  1
  Ti  Ti5  1  0.002767  0.268465  0.357272  1
  Ti  Ti6  1  1.002767  1.001387  0.383713  1
  Ti  Ti7  1  1.002767  0.939303  0.486202  1
  Ti  Ti8  1  1.002767  0.470573  0.434724  1
  Ti  Ti9  1  1.002767  0.205113  0.460356  1
  Ti  Ti10  1  1.002767  0.142429  0.563255  1
  Ti  Ti11  1  1.002767  0.673699  0.511778  1
  Ti  Ti12  1  1.002767  0.407888  0.537623  1
  Ti  Ti13  1  1.002767  0.344537  0.640708  1
  Ti  Ti14  1  1.002767  0.876907  0.588940  1
  Ti  Ti15  1  1.002767  0.611615  0.614266  1
  Ti  Ti16  1  1.002767  0.553213  0.716231  1
  Ti  Ti17  1  1.002767  0.080255  0.666115  1
  Ti  Ti18  1  1.002767  0.812253  0.692014  1
  Al  Al19  1  0.502767  0.298927  0.306232  1
  Al  Al20  1  0.502767  0.032525  0.332805  1
  Al  Al21  1  0.502767  0.570842  0.282482  1
  Al  Al22  1  0.502767  0.501948  0.383281  1
  Al  Al23  1  0.502767  0.236679  0.408866  1
  Al  Al24  1  0.502767  0.767104  0.357583  1
  Al  Al25  1  0.502767  0.704881  0.460432  1
  Al  Al26  1  0.502767  0.439202  0.486161  1
  Al  Al27  1  0.502767  0.970365  0.434901  1
  Al  Al28  1  0.502767  0.908121  0.537547  1
  Al  Al29  1  0.502767  0.642636  0.563078  1
  Al  Al30  1  0.502767  0.173800  0.511819  1
  Al  Al31  1  0.502767  0.111054  0.614698  1
  Al  Al32  1  0.502767  0.845898  0.640396  1
  Al  Al33  1  0.502767  0.376323  0.589114  1
  Al  Al34  1  0.502767  0.314075  0.691748  1
  Al  Al35  1  0.502767  0.042160  0.715497  1
  Al  Al36  1  0.502767  0.580477  0.665175  1
