# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90108486
_cell_length_b   8.90495537
_cell_length_c   49.86152170
_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   1732.13873482
_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  0.504827  0.545053  0.353222  1
  Ti  Ti2  1  0.004827  0.240494  0.283813  1
  Ti  Ti3  1  0.504827  0.348197  0.425089  1
  Ti  Ti4  1  0.004827  0.041157  0.353386  1
  Ti  Ti5  1  0.504827  0.152570  0.496720  1
  Ti  Ti6  1  0.004827  0.848000  0.425047  1
  Ti  Ti7  1  0.504827  0.957322  0.568447  1
  Ti  Ti8  1  0.004827  0.652751  0.496774  1
  Ti  Ti9  1  0.504827  0.764164  0.640109  1
  Ti  Ti10  1  0.004827  0.457124  0.568406  1
  Ti  Ti11  1  0.504827  0.564827  0.709681  1
  Ti  Ti12  1  0.004827  0.260268  0.640272  1
  Al  Al13  1  0.004827  0.642514  0.317835  1
  Al  Al14  1  0.004827  0.945796  0.301201  1
  Al  Al15  1  0.504827  0.841058  0.334986  1
  Al  Al16  1  0.504827  0.141292  0.318416  1
  Al  Al17  1  0.504827  0.440925  0.300884  1
  Al  Al18  1  0.004827  0.342657  0.336459  1
  Al  Al19  1  0.004827  0.447029  0.389304  1
  Al  Al20  1  0.004827  0.744989  0.371431  1
  Al  Al21  1  0.504827  0.646226  0.406957  1
  Al  Al22  1  0.504827  0.944910  0.389164  1
  Al  Al23  1  0.504827  0.245087  0.371591  1
  Al  Al24  1  0.004827  0.146198  0.406912  1
  Al  Al25  1  0.004827  0.250289  0.460890  1
  Al  Al26  1  0.004827  0.550002  0.443202  1
  Al  Al27  1  0.504827  0.450834  0.478676  1
  Al  Al28  1  0.504827  0.750399  0.460912  1
  Al  Al29  1  0.504827  0.049922  0.443115  1
  Al  Al30  1  0.004827  0.950762  0.478634  1
  Al  Al31  1  0.004827  0.054922  0.532583  1
  Al  Al32  1  0.004827  0.354487  0.514818  1
  Al  Al33  1  0.504827  0.255319  0.550293  1
  Al  Al34  1  0.504827  0.555032  0.532605  1
  Al  Al35  1  0.504827  0.854560  0.514860  1
  Al  Al36  1  0.004827  0.755399  0.550380  1
  Al  Al37  1  0.004827  0.860411  0.604330  1
  Al  Al38  1  0.004827  0.159095  0.586538  1
  Al  Al39  1  0.504827  0.060332  0.622064  1
  Al  Al40  1  0.504827  0.358292  0.604190  1
  Al  Al41  1  0.504827  0.659124  0.586583  1
  Al  Al42  1  0.004827  0.560234  0.621903  1
  Al  Al43  1  0.004827  0.664029  0.675078  1
  Al  Al44  1  0.004827  0.964263  0.658508  1
  Al  Al45  1  0.504827  0.859525  0.692293  1
  Al  Al46  1  0.504827  0.162807  0.675659  1
  Al  Al47  1  0.504827  0.462665  0.657036  1
  Al  Al48  1  0.004827  0.364397  0.692611  1
