data_HfTl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl5
_chemical_formula_sum   'Hf1 Tl5'
_cell_volume   165.89
_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  0.0  1.0
  Tl  Tl1  1  0.21  0.0  0.56  1.0
  Tl  Tl2  1  0.95  0.65  0.56  1.0
  Tl  Tl3  1  0.89  0.65  0.56  1.0
  Tl  Tl4  1  0.06  0.77  0.0  1.0
  Tl  Tl5  1  0.0  0.53  0.0  1.0

data_HfTl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl5
_chemical_formula_sum   'Hf1 Tl5'
_cell_volume   165.89
_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  0.0  1.0
  Tl  Tl1  1  -0.0  0.06  0.77  1.0
  Tl  Tl2  1  -0.0  0.0  0.53  1.0
  Tl  Tl3  1  0.56  0.21  0.0  1.0
  Tl  Tl4  1  0.56  0.89  0.65  1.0
  Tl  Tl5  1  0.56  0.95  0.65  1.0

Hf Tl Tl Tl Tl Tl
Hf Tl Tl Tl Tl Tl 0 4 o - o 1 3 - - o 1 2 - - o 2 3 o o o 4 5 o o o 