data_Ti2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.36
_cell_length_b   11.36
_cell_length_c   11.36
_cell_angle_alpha   166.6
_cell_angle_beta   166.6
_cell_angle_gamma   18.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2B
_chemical_formula_sum   'Ti4 B2'
_cell_volume   78.71
_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  0.33  0.0  0.07  1.0
  Ti  Ti3  1  0.0  0.0  0.74  1.0
  Ti  Ti4  1  0.33  0.0  0.14  1.0
  Ti  Ti5  1  0.0  0.0  0.67  1.0
  B  B0  1  0.0  0.33  0.6  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Ti2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   2.65
_cell_length_c   11.36
_cell_angle_alpha   96.7
_cell_angle_beta   96.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2B
_chemical_formula_sum   'Ti4 B2'
_cell_volume   78.71
_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  Ti0  1  0.07  0.74  0.74  1.0
  Ti  Ti1  1  0.14  0.81  0.81  1.0
  Ti  Ti2  1  0.67  0.67  0.67  1.0
  Ti  Ti3  1  0.74  0.74  0.74  1.0
  B  B4  1  0.0  0.0  0.0  1.0
  B  B5  1  0.28  0.6  0.28  1.0

Ti Ti Ti Ti B B
Ti Ti Ti Ti B B 0 1 o o - 0 2 o o o 0 5 o o o 1 3 o o o 1 5 o o + 2 5 + o + 2 5 o o o 4 4 + o + 4 4 o + + 5 5 + o + 5 5 o + + 