data_TaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   14.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2
_chemical_formula_sum   'Ta8 B16'
_cell_volume   236.77
_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
  Ta  Ta16  1  0.0  0.0  0.72  1.0
  Ta  Ta17  1  0.0  0.0  0.94  1.0
  Ta  Ta18  1  0.0  0.0  0.39  1.0
  Ta  Ta19  1  0.0  0.0  0.27  1.0
  Ta  Ta20  1  0.0  0.49  0.0  1.0
  Ta  Ta21  1  0.16  0.25  0.66  1.0
  Ta  Ta22  1  0.16  0.25  0.33  1.0
  Ta  Ta23  1  0.0  0.49  0.33  1.0
  B  B0  1  0.0  0.49  0.71  1.0
  B  B1  1  0.16  0.25  0.95  1.0
  B  B2  1  0.16  0.25  0.38  1.0
  B  B3  1  0.0  0.49  0.28  1.0
  B  B4  1  0.08  0.87  0.33  1.0
  B  B5  1  0.16  0.0  0.33  1.0
  B  B6  1  0.92  0.87  0.33  1.0
  B  B7  1  0.08  0.87  0.0  1.0
  B  B8  1  0.16  0.0  0.0  1.0
  B  B9  1  0.92  0.87  0.0  1.0
  B  B10  1  0.72  0.23  1.0  1.0
  B  B11  1  0.0  0.02  1.0  1.0
  B  B12  1  0.28  0.23  1.0  1.0
  B  B13  1  0.44  0.51  0.67  1.0
  B  B14  1  0.16  0.72  0.67  1.0
  B  B15  1  0.88  0.51  0.67  1.0

data_TaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   14.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2
_chemical_formula_sum   'Ta8 B16'
_cell_volume   236.77
_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
  Ta  Ta0  1  0.0  0.0  0.27  1.0
  Ta  Ta1  1  0.0  0.0  0.39  1.0
  Ta  Ta2  1  0.0  0.0  0.72  1.0
  Ta  Ta3  1  0.0  0.0  0.94  1.0
  Ta  Ta4  1  0.0  0.49  0.0  1.0
  Ta  Ta5  1  0.0  0.49  0.33  1.0
  Ta  Ta6  1  0.16  0.25  0.33  1.0
  Ta  Ta7  1  0.16  0.25  0.66  1.0
  B  B8  1  0.0  0.02  1.0  1.0
  B  B9  1  0.0  0.49  0.28  1.0
  B  B10  1  0.0  0.49  0.71  1.0
  B  B11  1  0.08  0.87  -0.0  1.0
  B  B12  1  0.08  0.87  0.33  1.0
  B  B13  1  0.16  0.0  0.0  1.0
  B  B14  1  0.16  0.0  0.33  1.0
  B  B15  1  0.16  0.25  0.38  1.0
  B  B16  1  0.16  0.25  0.95  1.0
  B  B17  1  0.16  0.72  0.67  1.0
  B  B18  1  0.28  0.23  1.0  1.0
  B  B19  1  0.44  0.51  0.67  1.0
  B  B20  1  0.72  0.23  1.0  1.0
  B  B21  1  0.88  0.51  0.67  1.0
  B  B22  1  0.92  0.87  -0.0  1.0
  B  B23  1  0.92  0.87  0.33  1.0

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