data_Hf3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   15.48
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Tl
_chemical_formula_sum   'Hf18 Tl6'
_cell_volume   532.89
_cell_formula_units_Z   6
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  0.52  0.6  0.79  1.0
  Hf  Hf1  1  0.52  0.88  0.79  1.0
  Hf  Hf2  1  0.53  0.74  0.49  1.0
  Hf  Hf3  1  0.52  0.0  0.15  1.0
  Hf  Hf4  1  0.53  0.34  0.85  1.0
  Hf  Hf5  1  0.53  0.14  0.85  1.0
  Hf  Hf6  1  0.0  0.0  0.26  1.0
  Hf  Hf7  1  0.0  0.34  0.65  1.0
  Hf  Hf8  1  0.0  0.15  0.65  1.0
  Hf  Hf9  1  0.58  0.6  0.79  1.0
  Hf  Hf10  1  0.58  0.88  0.79  1.0
  Hf  Hf11  1  0.57  0.74  0.49  1.0
  Hf  Hf12  1  0.58  0.0  0.15  1.0
  Hf  Hf13  1  0.57  0.34  0.85  1.0
  Hf  Hf14  1  0.57  0.14  0.85  1.0
  Hf  Hf15  1  0.05  0.74  0.38  1.0
  Hf  Hf16  1  0.05  0.59  0.99  1.0
  Hf  Hf17  1  0.05  0.89  0.99  1.0
  Tl  Tl18  1  0.0  0.74  0.37  1.0
  Tl  Tl19  1  0.0  0.55  0.97  1.0
  Tl  Tl20  1  0.0  0.93  0.97  1.0
  Tl  Tl21  1  0.05  0.0  0.27  1.0
  Tl  Tl22  1  0.05  0.3  0.67  1.0
  Tl  Tl23  1  0.05  0.19  0.67  1.0

data_Hf3Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.64
_cell_length_b   6.1
_cell_length_c   15.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Tl
_chemical_formula_sum   'Hf18 Tl6'
_cell_volume   532.89
_cell_formula_units_Z   6
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  0.15  0.52  0.0  1.0
  Hf  Hf1  1  0.15  0.58  0.0  1.0
  Hf  Hf2  1  0.26  0.0  0.0  1.0
  Hf  Hf3  1  0.38  0.05  0.74  1.0
  Hf  Hf4  1  0.49  0.53  0.74  1.0
  Hf  Hf5  1  0.49  0.57  0.74  1.0
  Hf  Hf6  1  0.65  0.0  0.15  1.0
  Hf  Hf7  1  0.65  0.0  0.34  1.0
  Hf  Hf8  1  0.79  0.52  0.6  1.0
  Hf  Hf9  1  0.79  0.52  0.88  1.0
  Hf  Hf10  1  0.79  0.58  0.6  1.0
  Hf  Hf11  1  0.79  0.58  0.88  1.0
  Hf  Hf12  1  0.85  0.53  0.14  1.0
  Hf  Hf13  1  0.85  0.53  0.34  1.0
  Hf  Hf14  1  0.85  0.57  0.14  1.0
  Hf  Hf15  1  0.85  0.57  0.34  1.0
  Hf  Hf16  1  0.99  0.05  0.59  1.0
  Hf  Hf17  1  0.99  0.05  0.89  1.0
  Tl  Tl18  1  0.27  0.05  0.0  1.0
  Tl  Tl19  1  0.37  0.0  0.74  1.0
  Tl  Tl20  1  0.67  0.05  0.19  1.0
  Tl  Tl21  1  0.67  0.05  0.3  1.0
  Tl  Tl22  1  0.97  0.0  0.55  1.0
  Tl  Tl23  1  0.97  0.0  0.93  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Tl Tl Tl Tl Tl Tl
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Tl Tl Tl Tl Tl Tl 0 9 o o o 1 10 o o o 2 11 o o o 3 12 o o o 4 13 o o o 5 14 o o o 6 21 o o o 7 22 o o o 8 23 o o o 15 18 o o o 16 19 o o o 17 20 o o o 