data_Hf5Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   3.2
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Tl
_chemical_formula_sum   'Hf5 Tl1'
_cell_volume   135.85
_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  0.69  0.0  0.08  1.0
  Hf  Hf1  1  0.62  0.6  0.64  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.88  0.6  0.05  1.0
  Hf  Hf4  1  0.81  0.0  0.61  1.0
  Tl  Tl5  1  0.76  0.6  0.0  1.0

data_Hf5Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.53
_cell_length_c   7.69
_cell_angle_alpha   90.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Tl
_chemical_formula_sum   'Hf5 Tl1'
_cell_volume   135.85
_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
  Hf  Hf1  1  0.0  0.19  0.39  1.0
  Hf  Hf2  1  0.0  0.31  0.92  1.0
  Hf  Hf3  1  0.4  0.12  0.95  1.0
  Hf  Hf4  1  0.4  0.38  0.36  1.0
  Tl  Tl5  1  0.4  0.24  -0.0  1.0

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