data_TaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.16
_cell_length_b   13.16
_cell_length_c   13.16
_cell_angle_alpha   166.62
_cell_angle_beta   166.62
_cell_angle_gamma   18.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2
_chemical_formula_sum   'Ta4 B8'
_cell_volume   122.03
_cell_formula_units_Z   4
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  Ta8  1  0.0  0.53  0.72  1.0
  Ta  Ta9  1  0.0  0.53  0.26  1.0
  Ta  Ta10  1  0.0  0.0  0.18  1.0
  Ta  Ta11  1  0.0  0.0  0.77  1.0
  B  B0  1  0.53  0.0  0.97  1.0
  B  B1  1  0.53  0.0  0.01  1.0
  B  B2  1  0.0  0.0  0.46  1.0
  B  B3  1  0.0  0.0  0.49  1.0
  B  B4  1  0.53  0.0  0.34  1.0
  B  B5  1  0.53  0.0  0.63  1.0
  B  B6  1  0.0  0.0  0.83  1.0
  B  B7  1  0.0  0.0  0.12  1.0

data_TaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   13.16
_cell_angle_alpha   96.69
_cell_angle_beta   96.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2
_chemical_formula_sum   'Ta4 B8'
_cell_volume   122.03
_cell_formula_units_Z   4
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  0.23  0.0  0.23  1.0
  Ta  Ta1  1  0.27  0.53  0.27  1.0
  Ta  Ta2  1  0.81  0.53  0.81  1.0
  Ta  Ta3  1  0.82  0.0  0.82  1.0
  B  B4  1  0.03  0.0  0.56  1.0
  B  B5  1  0.17  0.0  0.17  1.0
  B  B6  1  0.37  0.0  0.9  1.0
  B  B7  1  0.51  0.0  0.51  1.0
  B  B8  1  0.54  0.0  0.54  1.0
  B  B9  1  0.66  0.0  0.19  1.0
  B  B10  1  0.88  0.0  0.88  1.0
  B  B11  1  0.99  0.0  0.53  1.0

Ta Ta Ta Ta B B B B B B B B
Ta Ta Ta Ta B B B B B B B B 0 11 o + + 0 2 o + + 0 2 o o o 1 3 o + o 1 3 o o - 2 11 o o o 2 9 o o o 3 10 o o o 3 8 o o + 3 8 - o o 4 5 o o + 6 7 o o o 8 10 o o - 8 10 + o o 9 11 o o o 9 11 + o + 