data_HfSiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   145.78
_cell_angle_beta   144.36
_cell_angle_gamma   50.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiB
_chemical_formula_sum   'Hf1 Si1 B1'
_cell_volume   40.2
_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  0.03  1.0
  Si  Si2  1  0.0  0.0  0.65  1.0
  B  B0  1  0.0  0.0  0.33  1.0

data_HfSiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.05
_cell_length_c   4.98
_cell_angle_alpha   107.82
_cell_angle_beta   107.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiB
_chemical_formula_sum   'Hf1 Si1 B1'
_cell_volume   40.2
_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  0.03  0.03  1.0
  Si  Si1  1  0.0  0.65  0.65  1.0
  B  B2  1  0.0  0.33  0.33  1.0

Hf Si B