# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74250373
_cell_length_b   2.74250373
_cell_length_c   50.10978700
_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   'Ti5 Al5'
_cell_volume   376.892078844
_cell_formula_units_Z   5
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  1.003604  1.003604  0.350888  1
  Ti  Ti2  1  0.003604  0.003604  0.434353  1
  Ti  Ti3  1  1.003604  1.003604  0.517848  1
  Ti  Ti4  1  1.003604  0.003604  0.601343  1
  Ti  Ti5  1  0.003604  0.003604  0.685075  1
  Al  Al6  1  0.503604  0.503604  0.310769  1
  Al  Al7  1  0.503604  0.503604  0.392603  1
  Al  Al8  1  0.503604  0.503604  0.476101  1
  Al  Al9  1  0.503604  0.503604  0.559596  1
  Al  Al10  1  0.503604  0.503604  0.643053  1
