data_Ti2AlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlB
_chemical_formula_sum   'Ti2 Al1 B1'
_cell_volume   56.11
_cell_formula_units_Z   1
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  Ti2  1  0.75  0.0  0.41  1.0
  Ti  Ti3  1  0.0  0.0  0.21  1.0
  Al  Al0  1  0.75  0.0  0.1  1.0
  B  B1  1  0.0  0.0  0.77  1.0

data_Ti2AlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlB
_chemical_formula_sum   'Ti2 Al1 B1'
_cell_volume   56.11
_cell_formula_units_Z   1
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  Ti0  1  0.0  0.0  0.21  1.0
  Ti  Ti1  1  0.75  0.0  0.41  1.0
  Al  Al2  1  0.75  0.0  0.1  1.0
  B  B3  1  0.0  0.0  0.77  1.0

Ti Ti Al B
Ti Ti Al B 0 1 + o o 0 3 + o o 1 2 - o o 1 3 o o - 2 3 + o - 2 3 o o - 3 3 o + o 3 3 + o o 