# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91753665
_cell_length_b   3.91753665
_cell_length_c   56.65992205
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti6 Al18'
_cell_volume   869.565114574
_cell_formula_units_Z   6
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  0.502707  0.502707  0.372414  1
  Ti  Ti2  1  0.002707  0.002707  0.300701  1
  Ti  Ti3  1  0.502707  0.502707  0.515602  1
  Ti  Ti4  1  0.002707  0.002707  0.444008  1
  Ti  Ti5  1  0.502707  0.502707  0.658976  1
  Ti  Ti6  1  0.002707  0.002707  0.587195  1
  Al  Al7  1  0.002707  0.002707  0.372406  1
  Al  Al8  1  0.502707  0.002707  0.408211  1
  Al  Al9  1  0.002707  0.502707  0.408211  1
  Al  Al10  1  0.502707  0.502707  0.301362  1
  Al  Al11  1  0.002707  0.502707  0.336683  1
  Al  Al12  1  0.502707  0.002707  0.336683  1
  Al  Al13  1  0.002707  0.002707  0.515602  1
  Al  Al14  1  0.502707  0.002707  0.551399  1
  Al  Al15  1  0.002707  0.502707  0.551399  1
  Al  Al16  1  0.502707  0.502707  0.444008  1
  Al  Al17  1  0.002707  0.502707  0.479805  1
  Al  Al18  1  0.502707  0.002707  0.479805  1
  Al  Al19  1  0.002707  0.002707  0.658180  1
  Al  Al20  1  0.502707  0.002707  0.692864  1
  Al  Al21  1  0.002707  0.502707  0.692864  1
  Al  Al22  1  0.502707  0.502707  0.587200  1
  Al  Al23  1  0.002707  0.502707  0.623005  1
  Al  Al24  1  0.502707  0.002707  0.623005  1
