data_Ti17B12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti17B12
_chemical_formula_sum   'Ti17 B12'
_cell_volume   359.57
_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  Ti12  1  0.44  0.14  0.44  1.0
  Ti  Ti13  1  0.04  0.66  0.04  1.0
  Ti  Ti14  1  0.44  0.82  0.56  1.0
  Ti  Ti15  1  0.56  0.82  0.44  1.0
  Ti  Ti16  1  0.44  0.56  0.82  1.0
  Ti  Ti17  1  0.56  0.44  0.82  1.0
  Ti  Ti18  1  0.04  0.04  0.66  1.0
  Ti  Ti19  1  0.44  0.44  0.14  1.0
  Ti  Ti20  1  0.82  0.56  0.44  1.0
  Ti  Ti21  1  0.82  0.44  0.56  1.0
  Ti  Ti22  1  0.14  0.44  0.44  1.0
  Ti  Ti23  1  0.66  0.04  0.04  1.0
  Ti  Ti24  1  0.22  0.78  0.22  1.0
  Ti  Ti25  1  0.26  0.26  0.26  1.0
  Ti  Ti26  1  0.22  0.22  0.78  1.0
  Ti  Ti27  1  0.78  0.22  0.22  1.0
  Ti  Ti28  1  0.0  0.0  0.0  1.0
  B  B0  1  0.89  0.49  0.89  1.0
  B  B1  1  0.59  0.97  0.59  1.0
  B  B2  1  0.41  0.99  0.59  1.0
  B  B3  1  0.59  0.99  0.41  1.0
  B  B4  1  0.41  0.59  0.99  1.0
  B  B5  1  0.59  0.41  0.99  1.0
  B  B6  1  0.59  0.59  0.97  1.0
  B  B7  1  0.89  0.89  0.49  1.0
  B  B8  1  0.99  0.59  0.41  1.0
  B  B9  1  0.99  0.41  0.59  1.0
  B  B10  1  0.49  0.89  0.89  1.0
  B  B11  1  0.97  0.59  0.59  1.0

data_Ti17B12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.67
_cell_length_b   12.67
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti17B12
_chemical_formula_sum   'Ti51 B36'
_cell_volume   1078.71
_cell_formula_units_Z   3
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.17  0.46  0.27  1.0
  Ti  Ti1  9  0.04  0.52  0.74  1.0
  Ti  Ti2  9  0.09  0.54  0.58  1.0
  Ti  Ti3  9  0.1  0.2  0.34  1.0
  Ti  Ti4  3  0.0  0.0  0.0  1.0
  Ti  Ti5  3  0.0  0.0  0.26  1.0
  B  B6  18  0.08  0.34  0.33  1.0
  B  B7  9  0.07  0.53  0.42  1.0
  B  B8  9  0.21  0.42  0.38  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti B B B B B B B B B B B B
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti B B B B B B B B B B B B 0 12 o - o 0 13 o o o 0 20 o - o 0 19 o - o 1 17 - o - 1 12 o o o 2 19 o o o 2 18 o o o 2 3 o o o 3 20 o o o 3 18 o o o 4 21 o o o 4 5 o o o 4 23 o o o 5 23 o o o 5 22 o o o 6 24 - - o 6 14 o o o 7 14 o o - 7 13 o o o 7 21 o o - 7 22 o o - 8 9 o o o 8 25 o o o 8 28 o o o 9 26 o o o 9 28 o o o 10 15 - o o 10 26 - o o 10 25 - o o 10 13 o o o 11 27 o - - 11 15 o o o 13 16 o o o 18 19 o o o 18 20 o o o 21 23 o o o 22 23 o o o 25 28 o o o 26 28 o o o 