# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64308361
_cell_length_b   9.86211597
_cell_length_c   45.87764782
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti42 Al14'
_cell_volume   2100.76635028
_cell_formula_units_Z   14
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  0.752044  0.837231  0.289991  1
  Ti  Ti2  1  0.252044  0.278418  0.319175  1
  Ti  Ti3  1  0.252044  0.779500  0.319312  1
  Ti  Ti4  1  0.752044  0.102565  0.318129  1
  Ti  Ti5  1  0.752044  0.604140  0.320461  1
  Ti  Ti6  1  0.252044  0.534270  0.289847  1
  Ti  Ti7  1  0.752044  0.352170  0.350304  1
  Ti  Ti8  1  0.252044  0.775134  0.382508  1
  Ti  Ti9  1  0.252044  0.274041  0.381409  1
  Ti  Ti10  1  0.752044  0.607837  0.382868  1
  Ti  Ti11  1  0.752044  0.108312  0.381093  1
  Ti  Ti12  1  0.252044  0.030156  0.348900  1
  Ti  Ti13  1  0.752044  0.855465  0.413820  1
  Ti  Ti14  1  0.252044  0.273862  0.445056  1
  Ti  Ti15  1  0.252044  0.774492  0.444469  1
  Ti  Ti16  1  0.752044  0.107818  0.444941  1
  Ti  Ti17  1  0.752044  0.607921  0.444609  1
  Ti  Ti18  1  0.252044  0.526972  0.413824  1
  Ti  Ti19  1  0.752044  0.354905  0.476081  1
  Ti  Ti20  1  0.252044  0.773992  0.507924  1
  Ti  Ti21  1  0.252044  0.273789  0.507087  1
  Ti  Ti22  1  0.752044  0.607965  0.507953  1
  Ti  Ti23  1  0.752044  0.108030  0.507087  1
  Ti  Ti24  1  0.252044  0.027001  0.475936  1
  Ti  Ti25  1  0.752044  0.855156  0.538992  1
  Ti  Ti26  1  0.252044  0.273355  0.570625  1
  Ti  Ti27  1  0.252044  0.774068  0.569883  1
  Ti  Ti28  1  0.752044  0.107699  0.570716  1
  Ti  Ti29  1  0.752044  0.608090  0.569842  1
  Ti  Ti30  1  0.252044  0.526662  0.538782  1
  Ti  Ti31  1  0.752044  0.353924  0.601668  1
  Ti  Ti32  1  0.252044  0.773447  0.633088  1
  Ti  Ti33  1  0.252044  0.273016  0.632993  1
  Ti  Ti34  1  0.752044  0.607664  0.633080  1
  Ti  Ti35  1  0.752044  0.107523  0.633187  1
  Ti  Ti36  1  0.252044  0.027309  0.601633  1
  Ti  Ti37  1  0.752044  0.851104  0.664783  1
  Ti  Ti38  1  0.252044  0.274025  0.694277  1
  Ti  Ti39  1  0.252044  0.771147  0.694692  1
  Ti  Ti40  1  0.752044  0.107567  0.694379  1
  Ti  Ti41  1  0.752044  0.606553  0.694932  1
  Ti  Ti42  1  0.252044  0.528572  0.663043  1
  Al  Al43  1  0.752044  0.362161  0.289687  1
  Al  Al44  1  0.252044  0.525350  0.351670  1
  Al  Al45  1  0.752044  0.857418  0.351594  1
  Al  Al46  1  0.252044  0.025511  0.412938  1
  Al  Al47  1  0.752044  0.356721  0.413274  1
  Al  Al48  1  0.252044  0.524818  0.476245  1
  Al  Al49  1  0.752044  0.857230  0.476300  1
  Al  Al50  1  0.252044  0.024847  0.538819  1
  Al  Al51  1  0.752044  0.356830  0.538891  1
  Al  Al52  1  0.252044  0.523861  0.601215  1
  Al  Al53  1  0.752044  0.857414  0.601766  1
  Al  Al54  1  0.252044  0.021776  0.663859  1
  Al  Al55  1  0.752044  0.358824  0.663858  1
  Al  Al56  1  0.252044  0.520554  0.722174  1
