data_Hf5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Tl3
_chemical_formula_sum   'Hf5 Tl3'
_cell_volume   183.91
_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  0.54  0.0  0.05  1.0
  Hf  Hf1  1  0.73  0.0  0.05  1.0
  Hf  Hf2  1  0.0  0.0  0.69  1.0
  Hf  Hf3  1  0.14  0.32  0.88  1.0
  Hf  Hf4  1  0.14  0.68  0.88  1.0
  Tl  Tl5  1  0.14  0.0  0.76  1.0
  Tl  Tl6  1  0.57  0.34  0.69  1.0
  Tl  Tl7  1  0.57  0.66  0.69  1.0

data_Hf5Tl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.5
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   118.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Tl3
_chemical_formula_sum   'Hf5 Tl3'
_cell_volume   183.91
_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  0.05  0.54  0.0  1.0
  Hf  Hf1  1  0.05  0.73  0.0  1.0
  Hf  Hf2  1  0.69  0.0  0.0  1.0
  Hf  Hf3  1  0.88  0.14  0.68  1.0
  Hf  Hf4  1  0.88  0.14  0.32  1.0
  Tl  Tl5  1  0.69  0.57  0.34  1.0
  Tl  Tl6  1  0.69  0.57  0.66  1.0
  Tl  Tl7  1  0.76  0.14  0.0  1.0

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