data_TiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   150.99
_cell_angle_beta   149.61
_cell_angle_gamma   42.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB
_chemical_formula_sum   'Ti2 B2'
_cell_volume   49.95
_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
  Ti  Ti2  1  0.0  0.77  0.92  1.0
  Ti  Ti3  1  0.47  0.77  0.57  1.0
  B  B0  1  0.0  0.77  0.35  1.0
  B  B1  1  0.47  0.77  0.13  1.0

data_TiB
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.95
_cell_length_b   3.09
_cell_length_c   5.89
_cell_angle_alpha   105.19
_cell_angle_beta   104.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiB
_chemical_formula_sum   'Ti2 B2'
_cell_volume   49.95
_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
  Ti  Ti0  2  0.0  0.32  0.08  1.0
  B  B1  2  0.0  0.11  0.35  1.0

Ti Ti B B