# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87283257
_cell_length_b   4.97982704
_cell_length_c   47.79504471
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.05796364
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti12 Al12'
_cell_volume   848.135375421
_cell_formula_units_Z   12
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  0.631189  0.008519  0.304158  1
  Ti  Ti2  1  0.039678  0.824673  0.341369  1
  Ti  Ti3  1  0.449630  0.643702  0.378429  1
  Ti  Ti4  1  0.859440  0.462368  0.415600  1
  Ti  Ti5  1  0.269206  0.280937  0.452738  1
  Ti  Ti6  1  0.678968  0.099496  0.489866  1
  Ti  Ti7  1  0.088769  0.918135  0.527028  1
  Ti  Ti8  1  0.498582  0.736792  0.564162  1
  Ti  Ti9  1  0.908149  0.554956  0.601177  1
  Ti  Ti10  1  0.318179  0.374107  0.638622  1
  Ti  Ti11  1  0.728871  0.194577  0.675826  1
  Ti  Ti12  1  0.139590  0.014246  0.710946  1
  Al  Al13  1  0.927817  0.602987  0.288167  1
  Al  Al14  1  0.334631  0.415351  0.323093  1
  Al  Al15  1  0.744545  0.234044  0.359936  1
  Al  Al16  1  0.154526  0.053028  0.397037  1
  Al  Al17  1  0.564306  0.871621  0.434158  1
  Al  Al18  1  0.974095  0.690231  0.471309  1
  Al  Al19  1  0.383882  0.508842  0.508445  1
  Al  Al20  1  0.793617  0.327351  0.545554  1
  Al  Al21  1  0.203407  0.145961  0.582777  1
  Al  Al22  1  0.613443  0.965050  0.619914  1
  Al  Al23  1  0.022719  0.782673  0.656483  1
  Al  Al24  1  0.432146  0.600700  0.694518  1
