data_HfTaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   40.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaB2
_chemical_formula_sum   'Hf1 Ta1 B2'
_cell_volume   48.65
_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
  Hf  Hf0  1  0.0  0.0  0.74  1.0
  Ta  Ta1  1  0.58  0.0  0.28  1.0
  B  B2  1  0.0  0.0  0.07  1.0
  B  B3  1  0.58  0.0  0.09  1.0

data_HfTaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.39
_cell_length_c   4.84
_cell_angle_alpha   110.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaB2
_chemical_formula_sum   'Hf1 Ta1 B2'
_cell_volume   48.65
_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
  Hf  Hf0  1  0.0  0.74  0.74  1.0
  Ta  Ta1  1  0.42  0.28  0.28  1.0
  B  B2  1  0.0  0.07  0.07  1.0
  B  B3  1  0.42  0.09  0.09  1.0

Hf Ta B B
Hf Ta B B 0 2 o o + 1 3 o o o 2 3 - o o 