data_HfTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2B
_chemical_formula_sum   'Hf1 Ti2 B1'
_cell_volume   61.08
_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  0.36  1.0
  Ti  Ti2  1  0.98  0.0  0.49  1.0
  Ti  Ti3  1  0.98  0.0  0.24  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_HfTi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   3.97
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTi2B
_chemical_formula_sum   'Hf2 Ti4 B2'
_cell_volume   122.16
_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, -y, z'
  4  '-x, y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-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  0.36  1.0
  Ti  Ti1  2  0.49  0.5  0.24  1.0
  Ti  Ti2  2  0.49  0.5  0.49  1.0
  B  B3  2  0.0  0.0  0.0  1.0

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