# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13233049
_cell_length_b   3.87638556
_cell_length_c   47.15881915
_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   'Ti11 Al11'
_cell_volume   755.413838685
_cell_formula_units_Z   11
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  0.502395  0.503877  0.289181  1
  Ti  Ti2  1  0.502395  1.003877  0.329992  1
  Ti  Ti3  1  0.502395  0.503877  0.371870  1
  Ti  Ti4  1  0.502395  1.003877  0.413570  1
  Ti  Ti5  1  0.502395  0.503877  0.455295  1
  Ti  Ti6  1  0.502395  1.003877  0.497016  1
  Ti  Ti7  1  0.502395  0.503877  0.538737  1
  Ti  Ti8  1  0.502395  1.003877  0.580462  1
  Ti  Ti9  1  0.502395  0.503877  0.622161  1
  Ti  Ti10  1  0.502395  1.003877  0.664040  1
  Ti  Ti11  1  0.502395  0.503877  0.704851  1
  Al  Al12  1  0.002395  1.003877  0.288690  1
  Al  Al13  1  0.002395  0.503877  0.330453  1
  Al  Al14  1  0.002395  1.003877  0.371830  1
  Al  Al15  1  0.002395  0.503877  0.413575  1
  Al  Al16  1  0.002395  1.003877  0.455294  1
  Al  Al17  1  0.002395  0.503877  0.497016  1
  Al  Al18  1  0.002395  1.003877  0.538738  1
  Al  Al19  1  0.002395  0.503877  0.580457  1
  Al  Al20  1  0.002395  1.003877  0.622201  1
  Al  Al21  1  0.002395  0.503877  0.663578  1
  Al  Al22  1  0.002395  1.003877  0.705342  1
