# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74976419
_cell_length_b   6.89184711
_cell_length_c   49.82045451
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti14 Al14'
_cell_volume   944.145160204
_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  1.002275  0.255284  0.324386  1
  Ti  Ti2  1  1.002275  0.572666  0.291572  1
  Ti  Ti3  1  1.002275  0.617817  0.391241  1
  Ti  Ti4  1  1.002275  0.936390  0.357324  1
  Ti  Ti5  1  0.002275  0.981113  0.457822  1
  Ti  Ti6  1  1.002275  0.299373  0.424516  1
  Ti  Ti7  1  1.002275  0.344408  0.524612  1
  Ti  Ti8  1  1.002275  0.662777  0.491298  1
  Ti  Ti9  1  0.002275  0.707769  0.591510  1
  Ti  Ti10  1  1.002275  0.025993  0.558164  1
  Ti  Ti11  1  1.002275  0.070484  0.658689  1
  Ti  Ti12  1  0.002275  0.389391  0.624488  1
  Ti  Ti13  1  1.002275  0.438913  0.723546  1
  Ti  Ti14  1  1.002275  0.751980  0.692171  1
  Al  Al15  1  0.502275  0.915393  0.307644  1
  Al  Al16  1  0.502275  0.241272  0.276105  1
  Al  Al17  1  0.502275  0.276573  0.374455  1
  Al  Al18  1  0.502275  0.594933  0.341391  1
  Al  Al19  1  0.502275  0.640303  0.441240  1
  Al  Al20  1  0.502275  0.958834  0.407622  1
  Al  Al21  1  0.502275  0.003527  0.507991  1
  Al  Al22  1  0.502275  0.321845  0.474573  1
  Al  Al23  1  0.502275  0.366991  0.574607  1
  Al  Al24  1  0.502275  0.685352  0.541386  1
  Al  Al25  1  0.502275  0.730463  0.641697  1
  Al  Al26  1  0.502275  0.048047  0.608377  1
  Al  Al27  1  0.502275  0.092014  0.708290  1
  Al  Al28  1  0.502275  0.412129  0.674092  1
