data_Hf3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   20.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Tl
_chemical_formula_sum   'Hf6 Tl2'
_cell_volume   187.47
_cell_formula_units_Z   2
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  0.88  0.66  1.0
  Hf  Hf1  1  0.0  0.88  0.23  1.0
  Hf  Hf2  1  0.0  0.88  0.19  1.0
  Hf  Hf3  1  0.63  0.94  0.22  1.0
  Hf  Hf4  1  0.63  0.94  0.79  1.0
  Hf  Hf5  1  0.63  0.94  0.26  1.0
  Tl  Tl6  1  0.0  0.88  0.62  1.0
  Tl  Tl7  1  0.63  0.94  0.83  1.0

data_Hf3Tl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   20.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Tl
_chemical_formula_sum   'Hf6 Tl2'
_cell_volume   187.47
_cell_formula_units_Z   2
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  0.31  0.53  0.03  1.0
  Hf  Hf1  2  0.31  0.53  0.56  1.0
  Hf  Hf2  2  0.31  0.53  0.99  1.0
  Tl  Tl3  2  0.31  0.53  0.6  1.0

Hf Hf Hf Hf Hf Hf Tl Tl