# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93247699
_cell_length_b   8.82582863
_cell_length_c   49.70791381
_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   1725.23085771
_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  0.503525  0.305257  0.338039  1
  Ti  Ti2  1  0.503525  0.904834  0.302376  1
  Ti  Ti3  1  0.503525  0.103348  0.409375  1
  Ti  Ti4  1  0.503525  0.703439  0.373025  1
  Ti  Ti5  1  0.503525  0.902142  0.480841  1
  Ti  Ti6  1  0.503525  0.503098  0.445115  1
  Ti  Ti7  1  0.503525  0.701380  0.552609  1
  Ti  Ti8  1  0.503525  0.301729  0.516718  1
  Ti  Ti9  1  0.503525  0.500147  0.624080  1
  Ti  Ti10  1  0.503525  0.100300  0.588341  1
  Ti  Ti11  1  0.503525  0.298889  0.695221  1
  Ti  Ti12  1  0.503525  0.900757  0.660429  1
  Al  Al13  1  0.003525  0.402222  0.303289  1
  Al  Al14  1  0.003525  0.801696  0.337245  1
  Al  Al15  1  0.003525  0.504378  0.355498  1
  Al  Al16  1  0.003525  0.103783  0.320215  1
  Al  Al17  1  0.503525  0.603512  0.319378  1
  Al  Al18  1  0.503525  0.202677  0.286908  1
  Al  Al19  1  0.003525  0.204115  0.373615  1
  Al  Al20  1  0.003525  0.603708  0.409147  1
  Al  Al21  1  0.003525  0.303253  0.427253  1
  Al  Al22  1  0.003525  0.903180  0.391199  1
  Al  Al23  1  0.503525  0.404112  0.391505  1
  Al  Al24  1  0.503525  0.004573  0.355845  1
  Al  Al25  1  0.003525  0.002502  0.445058  1
  Al  Al26  1  0.003525  0.402452  0.480925  1
  Al  Al27  1  0.003525  0.101921  0.498786  1
  Al  Al28  1  0.003525  0.702632  0.462952  1
  Al  Al29  1  0.503525  0.202651  0.463030  1
  Al  Al30  1  0.503525  0.802765  0.426979  1
  Al  Al31  1  0.003525  0.801774  0.516728  1
  Al  Al32  1  0.003525  0.200912  0.552504  1
  Al  Al33  1  0.003525  0.900814  0.570533  1
  Al  Al34  1  0.003525  0.501562  0.534641  1
  Al  Al35  1  0.503525  1.001355  0.534596  1
  Al  Al36  1  0.503525  0.602130  0.498854  1
  Al  Al37  1  0.003525  0.600794  0.588334  1
  Al  Al38  1  0.003525  1.000571  0.624430  1
  Al  Al39  1  0.003525  0.700196  0.641882  1
  Al  Al40  1  0.003525  0.300149  0.606104  1
  Al  Al41  1  0.503525  0.800920  0.606497  1
  Al  Al42  1  0.503525  0.400786  0.570405  1
  Al  Al43  1  0.003525  0.397067  0.659184  1
  Al  Al44  1  0.003525  0.796925  0.694153  1
  Al  Al45  1  0.003525  0.497450  0.710303  1
  Al  Al46  1  0.003525  0.096297  0.679325  1
  Al  Al47  1  0.503525  0.600109  0.677437  1
  Al  Al48  1  0.503525  0.198828  0.641960  1
