data_Hf2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   146.4
_cell_angle_beta   140.48
_cell_angle_gamma   52.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Tl
_chemical_formula_sum   'Hf2 Tl1'
_cell_volume   67.32
_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  0.45  1.0
  Hf  Hf1  1  0.0  0.0  0.89  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0

data_Hf2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.9
_cell_length_c   5.77
_cell_angle_alpha   109.76
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Tl
_chemical_formula_sum   'Hf2 Tl1'
_cell_volume   67.32
_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  0.11  0.11  0.11  1.0
  Hf  Hf1  1  0.55  0.55  0.55  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0

Hf Hf Tl
Hf Hf Tl 0 2 o o o 0 1 o o o 1 2 o o + 