data_TiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2
_chemical_formula_sum   'Ti8 B16'
_cell_volume   269.45
_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  Ti16  1  0.7  0.7  0.55  1.0
  Ti  Ti17  1  0.55  0.7  0.7  1.0
  Ti  Ti18  1  0.55  0.55  0.55  1.0
  Ti  Ti19  1  0.7  0.55  0.7  1.0
  Ti  Ti20  1  0.11  0.11  0.27  1.0
  Ti  Ti21  1  0.27  0.11  0.11  1.0
  Ti  Ti22  1  0.27  0.27  0.27  1.0
  Ti  Ti23  1  0.11  0.27  0.11  1.0
  B  B0  1  0.84  0.28  0.84  1.0
  B  B1  1  0.28  0.28  0.28  1.0
  B  B2  1  0.28  0.84  0.84  1.0
  B  B3  1  0.84  0.84  0.28  1.0
  B  B4  1  0.69  0.93  0.69  1.0
  B  B5  1  0.69  0.69  0.45  1.0
  B  B6  1  0.93  0.69  0.69  1.0
  B  B7  1  0.45  0.69  0.69  1.0
  B  B8  1  0.69  0.69  0.93  1.0
  B  B9  1  0.69  0.45  0.69  1.0
  B  B10  1  0.13  0.88  0.13  1.0
  B  B11  1  0.13  0.13  0.37  1.0
  B  B12  1  0.88  0.13  0.13  1.0
  B  B13  1  0.37  0.13  0.13  1.0
  B  B14  1  0.13  0.13  0.88  1.0
  B  B15  1  0.13  0.37  0.13  1.0

data_TiB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   17.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiB2
_chemical_formula_sum   'Ti24 B48'
_cell_volume   808.34
_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  0.1  0.84  1.0
  Ti  Ti1  9  0.1  0.05  0.35  1.0
  Ti  Ti2  3  0.0  0.0  0.45  1.0
  Ti  Ti3  3  0.0  0.0  0.73  1.0
  B  B4  9  0.04  0.52  0.68  1.0
  B  B5  9  0.08  0.16  0.23  1.0
  B  B6  9  0.08  0.16  0.79  1.0
  B  B7  9  0.16  0.08  0.96  1.0
  B  B8  9  0.16  0.08  0.39  1.0
  B  B9  3  0.0  0.0  0.72  1.0

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