# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91152468
_cell_length_b   11.75026667
_cell_length_c   48.65751833
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti20 Al40'
_cell_volume   2236.37048823
_cell_formula_units_Z   20
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  0.504277  0.672780  0.308276  1
  Ti  Ti2  1  0.004277  0.835903  0.308276  1
  Ti  Ti3  1  0.004277  0.172780  0.308276  1
  Ti  Ti4  1  0.504277  0.335903  0.308276  1
  Ti  Ti5  1  0.504277  0.671560  0.391805  1
  Ti  Ti6  1  0.004277  0.837123  0.391805  1
  Ti  Ti7  1  0.004277  0.171560  0.391805  1
  Ti  Ti8  1  0.504277  0.337123  0.391805  1
  Ti  Ti9  1  0.504277  0.671596  0.475333  1
  Ti  Ti10  1  0.004277  0.837087  0.475333  1
  Ti  Ti11  1  0.004277  0.171596  0.475333  1
  Ti  Ti12  1  0.504277  0.337087  0.475333  1
  Ti  Ti13  1  0.504277  0.671557  0.558857  1
  Ti  Ti14  1  0.004277  0.837125  0.558857  1
  Ti  Ti15  1  0.004277  0.171557  0.558857  1
  Ti  Ti16  1  0.504277  0.337125  0.558857  1
  Ti  Ti17  1  0.504277  0.672215  0.642425  1
  Ti  Ti18  1  0.004277  0.836467  0.642425  1
  Ti  Ti19  1  0.004277  0.172215  0.642425  1
  Ti  Ti20  1  0.504277  0.336467  0.642425  1
  Al  Al21  1  0.504277  0.004341  0.308240  1
  Al  Al22  1  0.004277  0.004341  0.350013  1
  Al  Al23  1  0.504277  0.838158  0.350178  1
  Al  Al24  1  0.004277  0.670525  0.350178  1
  Al  Al25  1  0.004277  0.504341  0.308240  1
  Al  Al26  1  0.504277  0.504341  0.350013  1
  Al  Al27  1  0.004277  0.338158  0.350178  1
  Al  Al28  1  0.504277  0.170525  0.350178  1
  Al  Al29  1  0.504277  0.004341  0.391818  1
  Al  Al30  1  0.004277  0.004341  0.433573  1
  Al  Al31  1  0.504277  0.837705  0.433569  1
  Al  Al32  1  0.004277  0.670978  0.433569  1
  Al  Al33  1  0.004277  0.504341  0.391818  1
  Al  Al34  1  0.504277  0.504341  0.433573  1
  Al  Al35  1  0.004277  0.337705  0.433569  1
  Al  Al36  1  0.504277  0.170978  0.433569  1
  Al  Al37  1  0.504277  0.004341  0.475332  1
  Al  Al38  1  0.004277  0.004341  0.517091  1
  Al  Al39  1  0.504277  0.837711  0.517096  1
  Al  Al40  1  0.004277  0.670971  0.517096  1
  Al  Al41  1  0.004277  0.504341  0.475332  1
  Al  Al42  1  0.504277  0.504341  0.517091  1
  Al  Al43  1  0.004277  0.337711  0.517096  1
  Al  Al44  1  0.504277  0.170971  0.517096  1
  Al  Al45  1  0.504277  0.004341  0.558854  1
  Al  Al46  1  0.004277  0.004341  0.600665  1
  Al  Al47  1  0.504277  0.837678  0.600612  1
  Al  Al48  1  0.004277  0.671004  0.600612  1
  Al  Al49  1  0.004277  0.504341  0.558854  1
  Al  Al50  1  0.504277  0.504341  0.600665  1
  Al  Al51  1  0.004277  0.337678  0.600612  1
  Al  Al52  1  0.504277  0.171004  0.600612  1
  Al  Al53  1  0.504277  0.004341  0.641918  1
  Al  Al54  1  0.004277  0.004341  0.682024  1
  Al  Al55  1  0.504277  0.838215  0.682776  1
  Al  Al56  1  0.004277  0.670467  0.682776  1
  Al  Al57  1  0.004277  0.504341  0.641918  1
  Al  Al58  1  0.504277  0.504341  0.682024  1
  Al  Al59  1  0.004277  0.338215  0.682776  1
  Al  Al60  1  0.504277  0.170467  0.682776  1
