data_HfTlBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   10.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlBi2
_chemical_formula_sum   'Hf1 Tl1 Bi2'
_cell_volume   112.71
_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  Hf2  1  0.0  0.0  0.96  1.0
  Tl  Tl3  1  0.08  0.0  0.77  1.0
  Bi  Bi0  1  0.0  0.0  0.31  1.0
  Bi  Bi1  1  0.08  0.0  0.16  1.0

data_HfTlBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   10.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlBi2
_chemical_formula_sum   'Hf1 Tl1 Bi2'
_cell_volume   112.71
_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  0.0  0.96  1.0
  Tl  Tl1  1  0.08  0.0  0.77  1.0
  Bi  Bi2  1  0.0  0.0  0.31  1.0
  Bi  Bi3  1  0.08  0.0  0.16  1.0

Hf Tl Bi Bi
Hf Tl Bi Bi 0 1 o o o 0 3 o o + 2 3 o o o 