# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87222885
_cell_length_b   8.73387969
_cell_length_c   47.67354694
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   77.10385335
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti22 Al22'
_cell_volume   1571.63106994
_cell_formula_units_Z   22
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  0.510084  0.865551  0.294073  1
  Ti  Ti2  1  0.273311  0.338689  0.312760  1
  Ti  Ti3  1  0.035833  0.813676  0.333303  1
  Ti  Ti4  1  0.799525  0.286001  0.352932  1
  Ti  Ti5  1  0.562315  0.760346  0.373192  1
  Ti  Ti6  1  0.325234  0.234292  0.393251  1
  Ti  Ti7  1  0.088540  0.707519  0.413255  1
  Ti  Ti8  1  0.851454  0.181508  0.433368  1
  Ti  Ti9  1  0.614658  0.654920  0.453352  1
  Ti  Ti10  1  0.377688  0.128681  0.473432  1
  Ti  Ti11  1  0.140750  0.602379  0.493496  1
  Ti  Ti12  1  0.903922  0.075851  0.513493  1
  Ti  Ti13  1  0.666840  0.549840  0.533628  1
  Ti  Ti14  1  0.430114  0.023112  0.553609  1
  Ti  Ti15  1  0.193034  0.497089  0.573667  1
  Ti  Ti16  1  0.956139  0.970708  0.593787  1
  Ti  Ti17  1  0.719697  0.443396  0.613547  1
  Ti  Ti18  1  0.481625  0.919383  0.634188  1
  Ti  Ti19  1  0.245955  0.390600  0.653778  1
  Ti  Ti20  1  0.007903  0.866405  0.674300  1
  Ti  Ti21  1  0.770225  0.341850  0.693180  1
  Ti  Ti22  1  0.536776  0.807509  0.712058  1
  Al  Al23  1  0.126691  0.633034  0.285740  1
  Al  Al24  1  0.891215  0.102982  0.303102  1
  Al  Al25  1  0.655123  0.575321  0.323604  1
  Al  Al26  1  0.417441  0.050325  0.343411  1
  Al  Al27  1  0.181004  0.523057  0.363124  1
  Al  Al28  1  0.943744  0.997387  0.383318  1
  Al  Al29  1  0.706981  0.470718  0.403175  1
  Al  Al30  1  0.469983  0.944546  0.423315  1
  Al  Al31  1  0.233046  0.418232  0.443368  1
  Al  Al32  1  0.996189  0.891770  0.463379  1
  Al  Al33  1  0.759193  0.365582  0.483487  1
  Al  Al34  1  0.522348  0.839093  0.503485  1
  Al  Al35  1  0.285388  0.312829  0.523549  1
  Al  Al36  1  0.048453  0.786528  0.543642  1
  Al  Al37  1  0.811668  0.259908  0.563551  1
  Al  Al38  1  0.574483  0.734103  0.583861  1
  Al  Al39  1  0.337871  0.207157  0.603676  1
  Al  Al40  1  0.100529  0.681620  0.623818  1
  Al  Al41  1  0.864022  0.154526  0.643894  1
  Al  Al42  1  0.627173  0.627963  0.662858  1
  Al  Al43  1  0.390046  0.102252  0.684926  1
  Al  Al44  1  0.153927  0.573986  0.703409  1
