# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57959725
_cell_length_b   8.81710893
_cell_length_c   47.54694984
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti16 Al48'
_cell_volume   2219.08007857
_cell_formula_units_Z   16
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  0.837667  0.670401  0.292089  1
  Ti  Ti2  1  0.060657  0.114914  0.318905  1
  Ti  Ti3  1  0.279663  0.557282  0.346003  1
  Ti  Ti4  1  0.503211  0.004139  0.374390  1
  Ti  Ti5  1  0.725427  0.447127  0.402415  1
  Ti  Ti6  1  0.947152  0.891056  0.430060  1
  Ti  Ti7  1  0.169461  0.335952  0.457938  1
  Ti  Ti8  1  0.391666  0.780212  0.485804  1
  Ti  Ti9  1  0.613605  0.224115  0.513680  1
  Ti  Ti10  1  0.835639  0.668377  0.541547  1
  Ti  Ti11  1  0.058203  0.113272  0.569424  1
  Ti  Ti12  1  0.280382  0.557200  0.597070  1
  Ti  Ti13  1  0.501132  1.000189  0.625095  1
  Ti  Ti14  1  0.724419  0.447048  0.653480  1
  Ti  Ti15  1  0.947750  0.889412  0.680578  1
  Ti  Ti16  1  0.169280  0.333918  0.707397  1
  Al  Al17  1  0.446953  0.392421  0.304661  1
  Al  Al18  1  0.672699  0.835525  0.333844  1
  Al  Al19  1  0.947782  0.390998  0.304673  1
  Al  Al20  1  0.727837  0.942915  0.280769  1
  Al  Al21  1  0.337356  0.671926  0.291825  1
  Al  Al22  1  0.557838  0.114030  0.318626  1
  Al  Al23  1  0.891377  0.280869  0.360368  1
  Al  Al24  1  0.114054  0.725076  0.388032  1
  Al  Al25  1  0.392688  0.281605  0.360538  1
  Al  Al26  1  0.175145  0.838476  0.332381  1
  Al  Al27  1  0.779739  0.556492  0.346895  1
  Al  Al28  1  0.003577  0.003905  0.374576  1
  Al  Al29  1  0.336219  0.169450  0.416263  1
  Al  Al30  1  0.558322  0.613636  0.444069  1
  Al  Al31  1  0.836383  0.169334  0.416226  1
  Al  Al32  1  0.612038  0.724398  0.388352  1
  Al  Al33  1  0.225252  0.447408  0.402092  1
  Al  Al34  1  0.447244  0.891467  0.430049  1
  Al  Al35  1  0.780648  0.057858  0.471863  1
  Al  Al36  1  1.002561  0.502201  0.499731  1
  Al  Al37  1  0.280288  0.057875  0.471871  1
  Al  Al38  1  0.058938  0.613814  0.444008  1
  Al  Al39  1  0.669416  0.335744  0.458038  1
  Al  Al40  1  0.891568  0.780014  0.485822  1
  Al  Al41  1  0.224555  0.946453  0.527613  1
  Al  Al42  1  0.447241  0.390515  0.555476  1
  Al  Al43  1  0.724930  0.946469  0.527621  1
  Al  Al44  1  0.502524  0.502127  0.499753  1
  Al  Al45  1  0.113706  0.224315  0.513662  1
  Al  Al46  1  0.335801  0.668584  0.541447  1
  Al  Al47  1  0.669142  0.834994  0.583259  1
  Al  Al48  1  0.889713  0.279928  0.611132  1
  Al  Al49  1  0.168865  0.834879  0.583221  1
  Al  Al50  1  0.946803  0.390692  0.555416  1
  Al  Al51  1  0.557883  0.112860  0.569435  1
  Al  Al52  1  0.779927  0.556922  0.597392  1
  Al  Al53  1  0.113132  0.722723  0.638946  1
  Al  Al54  1  0.338704  0.165851  0.667104  1
  Al  Al55  1  0.612549  0.723458  0.639116  1
  Al  Al56  1  0.391051  0.279250  0.611452  1
  Al  Al57  1  1.001733  1.000424  0.624907  1
  Al  Al58  1  0.225284  0.447829  0.652590  1
  Al  Al59  1  0.558772  0.613337  0.694810  1
  Al  Al60  1  0.786966  0.061439  0.718716  1
  Al  Al61  1  0.056527  0.611903  0.694822  1
  Al  Al62  1  0.839209  0.168806  0.665640  1
  Al  Al63  1  0.445826  0.890309  0.680862  1
  Al  Al64  1  0.667456  0.332429  0.707659  1
