data_TaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.44
_cell_length_c   2.95
_cell_angle_alpha   79.3
_cell_angle_beta   64.04
_cell_angle_gamma   36.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2
_chemical_formula_sum   'Ta1 B2'
_cell_volume   32.34
_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
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.56  0.5  0.88  1.0
  B  B1  1  0.56  0.5  0.43  1.0

data_TaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   4.44
_cell_angle_alpha   100.7
_cell_angle_beta   100.7
_cell_angle_gamma   116.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2
_chemical_formula_sum   'Ta1 B2'
_cell_volume   32.34
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.5  0.49  0.06  1.0
  B  B2  1  0.5  0.93  0.06  1.0

Ta B B
Ta B B 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - - 1 2 o o o 1 2 o o + 