data_HfTaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   144.07
_cell_angle_beta   144.07
_cell_angle_gamma   51.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaB
_chemical_formula_sum   'Hf1 Ta1 B1'
_cell_volume   46.36
_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  Hf1  1  0.0  0.0  0.12  1.0
  Ta  Ta2  1  0.0  0.0  0.44  1.0
  B  B0  1  0.0  0.0  0.93  1.0

data_HfTaB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   115.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTaB
_chemical_formula_sum   'Hf2 Ta2 B2'
_cell_volume   92.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.88  1.0
  Ta  Ta1  2  0.0  0.0  0.56  1.0
  B  B2  2  0.0  0.0  0.07  1.0

Hf Ta B