data_HfTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   5.49
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl
_chemical_formula_sum   'Hf4 Tl4'
_cell_volume   189.52
_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  0.86  0.99  0.1  1.0
  Hf  Hf1  1  0.45  0.25  0.1  1.0
  Hf  Hf2  1  0.86  0.25  0.37  1.0
  Hf  Hf3  1  0.45  0.5  0.37  1.0
  Tl  Tl4  1  0.82  0.94  0.1  1.0
  Tl  Tl5  1  0.5  0.19  0.1  1.0
  Tl  Tl6  1  0.82  0.3  0.37  1.0
  Tl  Tl7  1  0.5  0.55  0.37  1.0

data_HfTl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.46
_cell_length_b   5.49
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfTl
_chemical_formula_sum   'Hf4 Tl4'
_cell_volume   189.52
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.37  0.25  0.2  1.0
  Hf  Hf1  2  0.37  0.5  0.8  1.0
  Tl  Tl2  2  0.37  0.19  0.16  1.0
  Tl  Tl3  2  0.37  0.45  0.84  1.0

Hf Hf Hf Hf Tl Tl Tl Tl