# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55424745
_cell_length_b   8.91063786
_cell_length_c   47.40416254
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   71.90341911
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti16 Al48'
_cell_volume   2230.06887137
_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  0.040188  0.921263  0.305512  1
  Ti  Ti2  1  0.770305  0.461222  0.279513  1
  Ti  Ti3  1  0.596937  0.808127  0.359762  1
  Ti  Ti4  1  0.318224  0.365602  0.331621  1
  Ti  Ti5  1  0.149911  0.702581  0.416284  1
  Ti  Ti6  1  0.873192  0.255840  0.389072  1
  Ti  Ti7  1  0.703369  0.595979  0.471904  1
  Ti  Ti8  1  0.426556  0.149470  0.443882  1
  Ti  Ti9  1  0.257482  0.488078  0.527758  1
  Ti  Ti10  1  0.980612  0.041655  0.499960  1
  Ti  Ti11  1  0.811118  0.381158  0.583336  1
  Ti  Ti12  1  0.533817  0.935568  0.555406  1
  Ti  Ti13  1  0.364053  0.275538  0.639904  1
  Ti  Ti14  1  0.088461  0.826572  0.611455  1
  Ti  Ti15  1  0.918448  0.167386  0.694686  1
  Ti  Ti16  1  0.641118  0.721621  0.665801  1
  Al  Al17  1  0.542104  0.917429  0.304808  1
  Al  Al18  1  0.652608  0.193020  0.292021  1
  Al  Al19  1  0.156012  0.193189  0.292006  1
  Al  Al20  1  0.820107  0.361819  0.334137  1
  Al  Al21  1  0.932810  0.641819  0.318006  1
  Al  Al22  1  0.427148  0.641955  0.317965  1
  Al  Al23  1  0.095712  0.810623  0.360771  1
  Al  Al24  1  0.208698  0.087925  0.347112  1
  Al  Al25  1  0.705310  0.088008  0.347105  1
  Al  Al26  1  0.371751  0.258713  0.388063  1
  Al  Al27  1  0.483331  0.532947  0.374275  1
  Al  Al28  1  0.985842  0.533049  0.374264  1
  Al  Al29  1  0.650062  0.702275  0.415920  1
  Al  Al30  1  0.760073  0.978418  0.402171  1
  Al  Al31  1  0.263767  0.978543  0.402159  1
  Al  Al32  1  0.927190  0.148201  0.444340  1
  Al  Al33  1  0.038007  0.426416  0.430300  1
  Al  Al34  1  0.537992  0.426536  0.430284  1
  Al  Al35  1  0.203388  0.595942  0.472061  1
  Al  Al36  1  0.314806  0.872517  0.458003  1
  Al  Al37  1  0.815265  0.872623  0.457990  1
  Al  Al38  1  0.480335  0.042209  0.499674  1
  Al  Al39  1  0.591619  0.318655  0.485884  1
  Al  Al40  1  0.092480  0.318762  0.485871  1
  Al  Al41  1  0.757325  0.488393  0.527620  1
  Al  Al42  1  0.868576  0.765000  0.513780  1
  Al  Al43  1  0.369328  0.765113  0.513766  1
  Al  Al44  1  0.033996  0.935208  0.555762  1
  Al  Al45  1  0.145228  0.211659  0.541641  1
  Al  Al46  1  0.646184  0.211776  0.541626  1
  Al  Al47  1  0.311512  0.380364  0.583618  1
  Al  Al48  1  0.422069  0.658087  0.569429  1
  Al  Al49  1  0.923068  0.658200  0.569416  1
  Al  Al50  1  0.587890  0.827725  0.610733  1
  Al  Al51  1  0.698360  0.104891  0.597564  1
  Al  Al52  1  0.200132  0.104987  0.597553  1
  Al  Al53  1  0.863622  0.276424  0.639266  1
  Al  Al54  1  0.977117  0.549691  0.625070  1
  Al  Al55  1  0.476759  0.549804  0.625052  1
  Al  Al56  1  0.143672  0.716518  0.667156  1
  Al  Al57  1  0.251627  0.998412  0.652664  1
  Al  Al58  1  0.753681  0.998558  0.652653  1
  Al  Al59  1  0.420486  0.163243  0.694724  1
  Al  Al60  1  0.529050  0.444384  0.681276  1
  Al  Al61  1  0.030513  0.444576  0.681275  1
  Al  Al62  1  0.691745  0.620286  0.718626  1
  Al  Al63  1  0.809520  0.888765  0.706099  1
  Al  Al64  1  0.305701  0.888732  0.706094  1
