data_HfTiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24
_cell_length_b   7.04
_cell_length_c   3.22
_cell_angle_alpha   80.45
_cell_angle_beta   73.52
_cell_angle_gamma   26.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiBi
_chemical_formula_sum   'Hf1 Ti1 Bi1'
_cell_volume   67.64
_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  0.94  0.57  0.15  1.0
  Ti  Ti2  1  0.94  0.57  0.46  1.0
  Bi  Bi0  1  0.94  0.57  0.48  1.0

data_HfTiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   13.54
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   127.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTiBi
_chemical_formula_sum   'Hf2 Ti2 Bi2'
_cell_volume   135.28
_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  0.34  0.0  0.91  1.0
  Ti  Ti1  2  0.02  0.0  0.6  1.0
  Bi  Bi2  2  0.01  0.0  0.58  1.0

Hf Ti Bi