# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75409046
_cell_length_b   4.97327066
_cell_length_c   46.02105681
_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   'Ti9 Al9'
_cell_volume   630.342926295
_cell_formula_units_Z   9
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  0.001486  0.658988  0.300344  1
  Ti  Ti2  1  1.001486  0.353446  0.349111  1
  Ti  Ti3  1  0.001486  0.047888  0.399730  1
  Ti  Ti4  1  1.001486  0.740219  0.449609  1
  Ti  Ti5  1  1.001486  0.433396  0.499735  1
  Ti  Ti6  1  1.001486  0.126574  0.549861  1
  Ti  Ti7  1  1.001486  0.818905  0.599741  1
  Ti  Ti8  1  1.001486  0.513346  0.650360  1
  Ti  Ti9  1  0.001486  0.207805  0.699127  1
  Al  Al10  1  0.501486  0.161154  0.299625  1
  Al  Al11  1  0.501486  0.854461  0.349944  1
  Al  Al12  1  0.501486  0.547038  0.399445  1
  Al  Al13  1  0.501486  0.240482  0.449711  1
  Al  Al14  1  0.501486  0.933396  0.499735  1
  Al  Al15  1  0.501486  0.626311  0.549760  1
  Al  Al16  1  0.501486  0.319754  0.600025  1
  Al  Al17  1  0.501486  0.012332  0.649527  1
  Al  Al18  1  0.501486  0.705639  0.699845  1
