data_ThAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   3.38
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAl
_chemical_formula_sum   'Th2 Al2'
_cell_volume   103.84
_cell_formula_units_Z   2
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
  Th  Th2  1  0.16  0.69  0.36  1.0
  Th  Th3  1  0.39  0.69  0.19  1.0
  Al  Al0  1  0.39  0.0  0.41  1.0
  Al  Al1  1  0.16  0.0  0.13  1.0

data_ThAl
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.54
_cell_length_b   3.38
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ThAl
_chemical_formula_sum   'Th2 Al2'
_cell_volume   103.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Th  Th0  2  0.09  0.31  0.89  1.0
  Al  Al1  2  0.14  0.0  0.11  1.0

Th Th Al Al