# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89813519
_cell_length_b   7.99008351
_cell_length_c   51.73330350
_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   'Ti12 Al36'
_cell_volume   1611.30749422
_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  0.505209  0.504055  0.321349  1
  Ti  Ti2  1  0.005209  0.004055  0.283051  1
  Ti  Ti3  1  0.505209  0.504055  0.398512  1
  Ti  Ti4  1  0.005209  0.004055  0.360070  1
  Ti  Ti5  1  0.505209  0.504055  0.475609  1
  Ti  Ti6  1  0.005209  0.004055  0.437085  1
  Ti  Ti7  1  0.505209  0.504055  0.552678  1
  Ti  Ti8  1  0.005209  0.004055  0.514154  1
  Ti  Ti9  1  0.505209  0.504055  0.629693  1
  Ti  Ti10  1  0.005209  0.004055  0.591250  1
  Ti  Ti11  1  0.505209  0.504055  0.706711  1
  Ti  Ti12  1  0.005209  0.004055  0.668414  1
  Al  Al13  1  0.005209  0.504055  0.284288  1
  Al  Al14  1  0.005209  0.755391  0.321622  1
  Al  Al15  1  0.505209  0.754712  0.284006  1
  Al  Al16  1  0.505209  0.004055  0.321658  1
  Al  Al17  1  0.505209  0.253397  0.284006  1
  Al  Al18  1  0.005209  0.252718  0.321622  1
  Al  Al19  1  0.005209  0.504055  0.359919  1
  Al  Al20  1  0.005209  0.755390  0.398549  1
  Al  Al21  1  0.505209  0.752425  0.359970  1
  Al  Al22  1  0.505209  0.004055  0.398566  1
  Al  Al23  1  0.505209  0.255684  0.359970  1
  Al  Al24  1  0.005209  0.252719  0.398549  1
  Al  Al25  1  0.005209  0.504055  0.437066  1
  Al  Al26  1  0.005209  0.755479  0.475614  1
  Al  Al27  1  0.505209  0.752586  0.437073  1
  Al  Al28  1  0.505209  0.004055  0.475617  1
  Al  Al29  1  0.505209  0.255523  0.437073  1
  Al  Al30  1  0.005209  0.252631  0.475614  1
  Al  Al31  1  0.005209  0.504055  0.514145  1
  Al  Al32  1  0.005209  0.755523  0.552690  1
  Al  Al33  1  0.505209  0.752631  0.514148  1
  Al  Al34  1  0.505209  0.004055  0.552697  1
  Al  Al35  1  0.505209  0.255479  0.514148  1
  Al  Al36  1  0.005209  0.252586  0.552690  1
  Al  Al37  1  0.005209  0.504055  0.591197  1
  Al  Al38  1  0.005209  0.755684  0.629792  1
  Al  Al39  1  0.505209  0.752719  0.591214  1
  Al  Al40  1  0.505209  0.004055  0.629843  1
  Al  Al41  1  0.505209  0.255390  0.591214  1
  Al  Al42  1  0.005209  0.252425  0.629792  1
  Al  Al43  1  0.005209  0.504055  0.668104  1
  Al  Al44  1  0.005209  0.753397  0.705756  1
  Al  Al45  1  0.505209  0.752718  0.668141  1
  Al  Al46  1  0.505209  0.004055  0.705474  1
  Al  Al47  1  0.505209  0.255391  0.668141  1
  Al  Al48  1  0.005209  0.254712  0.705756  1
