data_HfTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   148.87
_cell_angle_beta   137.96
_cell_angle_gamma   53.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2B
_chemical_formula_sum   'Hf1 Ti2 B1'
_cell_volume   62.7
_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  0.52  0.0  0.86  1.0
  Ti  Ti2  1  0.0  0.0  0.04  1.0
  Ti  Ti3  1  0.0  0.03  0.29  1.0
  B  B0  1  0.0  0.0  0.08  1.0

data_HfTi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.07
_cell_length_c   5.67
_cell_angle_alpha   111.02
_cell_angle_beta   105.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2B
_chemical_formula_sum   'Hf1 Ti2 B1'
_cell_volume   62.7
_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  0.86  0.34  1.0
  Ti  Ti1  1  0.0  0.04  0.04  1.0
  Ti  Ti2  1  0.97  0.26  0.26  1.0
  B  B3  1  0.0  0.08  0.08  1.0

Hf Ti Ti B