data_HfTi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.32
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Bi
_chemical_formula_sum   'Hf1 Ti2 Bi1'
_cell_volume   80.01
_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  0.02  0.0  0.29  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.16  0.29  1.0
  Bi  Bi0  1  0.02  0.16  0.0  1.0

data_HfTi2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.32
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Bi
_chemical_formula_sum   'Hf1 Ti2 Bi1'
_cell_volume   80.01
_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  0.02  0.0  0.29  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.16  0.29  1.0
  Bi  Bi3  1  0.02  0.16  0.0  1.0

Hf Ti Ti Bi
Hf Ti Ti Bi 0 2 o o o 1 3 o o o 