data_Ti2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   7.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2B
_chemical_formula_sum   'Ti16 B8'
_cell_volume   316.28
_cell_formula_units_Z   8
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  Ti8  1  0.35  0.06  0.06  1.0
  Ti  Ti9  1  0.06  0.35  0.06  1.0
  Ti  Ti10  1  0.35  0.35  0.35  1.0
  Ti  Ti11  1  0.06  0.06  0.35  1.0
  Ti  Ti12  1  0.11  0.11  0.98  1.0
  Ti  Ti13  1  0.25  0.11  0.11  1.0
  Ti  Ti14  1  0.11  0.25  0.11  1.0
  Ti  Ti15  1  0.11  0.98  0.11  1.0
  Ti  Ti16  1  0.98  0.11  0.11  1.0
  Ti  Ti17  1  0.11  0.11  0.25  1.0
  Ti  Ti18  1  0.41  0.41  0.54  1.0
  Ti  Ti19  1  0.27  0.41  0.41  1.0
  Ti  Ti20  1  0.41  0.27  0.41  1.0
  Ti  Ti21  1  0.41  0.54  0.41  1.0
  Ti  Ti22  1  0.54  0.41  0.41  1.0
  Ti  Ti23  1  0.41  0.41  0.27  1.0
  B  B0  1  0.99  0.99  0.83  1.0
  B  B1  1  0.83  0.83  0.83  1.0
  B  B2  1  0.99  0.83  0.99  1.0
  B  B3  1  0.83  0.99  0.99  1.0
  B  B4  1  0.53  0.53  0.69  1.0
  B  B5  1  0.69  0.69  0.69  1.0
  B  B6  1  0.53  0.69  0.53  1.0
  B  B7  1  0.69  0.53  0.53  1.0

data_Ti2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   18.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2B
_chemical_formula_sum   'Ti48 B24'
_cell_volume   948.85
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.05  0.09  0.84  1.0
  Ti  Ti1  9  0.05  0.09  0.55  1.0
  Ti  Ti2  9  0.09  0.05  0.64  1.0
  Ti  Ti3  9  0.09  0.05  0.93  1.0
  Ti  Ti4  9  0.1  0.2  0.85  1.0
  Ti  Ti5  3  0.0  0.0  0.65  1.0
  B  B6  9  0.05  0.11  0.42  1.0
  B  B7  9  0.11  0.05  0.07  1.0
  B  B8  3  0.0  0.0  0.17  1.0
  B  B9  3  0.0  0.0  0.31  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti B B B B B B B B
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti B B B B B B B B 0 5 o o o 1 6 o o o 2 11 o o o 2 12 o o o 2 15 o o o 3 9 o o o 4 7 o - + 4 8 - o + 7 8 - + o 10 14 o o o 10 13 o o o 13 14 o o o 16 18 o o o 16 19 o o o 16 17 o o o 17 19 o o o 17 18 o o o 18 19 o o o 20 23 o o o 20 22 o o o 20 21 o o o 21 23 o o o 21 22 o o o 22 23 o o o 