# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92214518
_cell_length_b   4.00535218
_cell_length_c   59.49929376
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti8 Al16'
_cell_volume   934.70848405
_cell_formula_units_Z   8
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  0.502911  0.002169  0.380929  1
  Ti  Ti2  1  0.002911  0.002169  0.347670  1
  Ti  Ti3  1  0.002911  0.002169  0.481182  1
  Ti  Ti4  1  0.502911  0.002169  0.447793  1
  Ti  Ti5  1  0.502911  0.002169  0.581420  1
  Ti  Ti6  1  0.002911  0.002169  0.548024  1
  Ti  Ti7  1  0.002911  0.002169  0.681036  1
  Ti  Ti8  1  0.502911  0.002169  0.648396  1
  Al  Al9  1  0.502911  0.002169  0.315586  1
  Al  Al10  1  0.002911  0.502169  0.315712  1
  Al  Al11  1  0.502911  0.502169  0.347731  1
  Al  Al12  1  0.002911  0.502169  0.380968  1
  Al  Al13  1  0.002911  0.002169  0.414368  1
  Al  Al14  1  0.502911  0.502169  0.414374  1
  Al  Al15  1  0.002911  0.502169  0.447812  1
  Al  Al16  1  0.502911  0.502169  0.481165  1
  Al  Al17  1  0.502911  0.002169  0.514604  1
  Al  Al18  1  0.002911  0.502169  0.514604  1
  Al  Al19  1  0.502911  0.502169  0.548045  1
  Al  Al20  1  0.002911  0.502169  0.581392  1
  Al  Al21  1  0.002911  0.002169  0.614860  1
  Al  Al22  1  0.502911  0.502169  0.614835  1
  Al  Al23  1  0.002911  0.502169  0.647825  1
  Al  Al24  1  0.502911  0.502169  0.681701  1
