data_HfTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl
_chemical_formula_sum   'Hf4 Tl4'
_cell_volume   206.56
_cell_formula_units_Z   4
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  0.42  1.0
  Hf  Hf1  1  0.0  0.0  0.26  1.0
  Hf  Hf2  1  0.48  0.43  0.26  1.0
  Hf  Hf3  1  0.0  0.87  0.42  1.0
  Tl  Tl4  1  0.48  0.43  0.83  1.0
  Tl  Tl5  1  0.0  0.87  0.67  1.0
  Tl  Tl6  1  0.0  0.87  0.84  1.0
  Tl  Tl7  1  0.48  0.43  0.0  1.0

data_HfTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl
_chemical_formula_sum   'Hf4 Tl4'
_cell_volume   206.56
_cell_formula_units_Z   4
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  0.26  1.0
  Hf  Hf1  1  0.0  0.0  0.42  1.0
  Hf  Hf2  1  0.0  0.87  0.42  1.0
  Hf  Hf3  1  0.48  0.43  0.26  1.0
  Tl  Tl4  1  0.0  0.87  0.67  1.0
  Tl  Tl5  1  0.0  0.87  0.84  1.0
  Tl  Tl6  1  0.48  0.43  0.0  1.0
  Tl  Tl7  1  0.48  0.43  0.83  1.0

Hf Hf Hf Hf Tl Tl Tl Tl
Hf Hf Hf Hf Tl Tl Tl Tl 0 3 o - o 0 1 o o o 0 2 o o o 1 3 o - o 1 2 o o o 1 2 - - o 2 7 o o o 2 3 + o o 4 7 o o + 5 6 o o o 