data_Tl3BCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84
_cell_length_b   8.84
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3BCl6
_chemical_formula_sum   'Tl6 B2 Cl12'
_cell_volume   608.62
_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
  Tl  Tl14  1  0.45  0.29  0.0  1.0
  Tl  Tl15  1  0.4  0.55  0.0  1.0
  Tl  Tl16  1  0.55  0.45  0.89  1.0
  Tl  Tl17  1  0.29  0.4  0.89  1.0
  Tl  Tl18  1  0.0  0.0  0.0  1.0
  Tl  Tl19  1  0.0  0.0  0.89  1.0
  B  B0  1  0.42  0.0  0.89  1.0
  B  B1  1  0.0  0.42  0.0  1.0
  Cl  Cl2  1  0.18  0.82  0.85  1.0
  Cl  Cl3  1  0.66  0.03  0.85  1.0
  Cl  Cl4  1  0.03  0.18  0.74  1.0
  Cl  Cl5  1  0.82  0.66  0.74  1.0
  Cl  Cl6  1  0.66  0.03  0.93  1.0
  Cl  Cl7  1  0.18  0.82  0.93  1.0
  Cl  Cl8  1  0.82  0.66  0.04  1.0
  Cl  Cl9  1  0.03  0.18  0.04  1.0
  Cl  Cl10  1  0.13  0.32  0.89  1.0
  Cl  Cl11  1  0.72  0.53  0.89  1.0
  Cl  Cl12  1  0.53  0.13  0.0  1.0
  Cl  Cl13  1  0.32  0.72  0.0  1.0

data_Tl3BCl6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.78
_cell_length_b   8.84
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3BCl6
_chemical_formula_sum   'Tl6 B2 Cl12'
_cell_volume   608.62
_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
  Tl  Tl0  1  -0.0  0.45  0.29  1.0
  Tl  Tl1  1  -0.0  0.4  0.55  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.89  0.0  0.0  1.0
  Tl  Tl4  1  0.89  0.29  0.4  1.0
  Tl  Tl5  1  0.89  0.55  0.45  1.0
  B  B6  1  -0.0  0.0  0.42  1.0
  B  B7  1  0.89  0.42  0.0  1.0
  Cl  Cl8  1  -0.0  0.32  0.72  1.0
  Cl  Cl9  1  -0.0  0.53  0.13  1.0
  Cl  Cl10  1  0.04  0.03  0.18  1.0
  Cl  Cl11  1  0.04  0.82  0.66  1.0
  Cl  Cl12  1  0.74  0.03  0.18  1.0
  Cl  Cl13  1  0.74  0.82  0.66  1.0
  Cl  Cl14  1  0.85  0.18  0.82  1.0
  Cl  Cl15  1  0.85  0.66  0.03  1.0
  Cl  Cl16  1  0.89  0.13  0.32  1.0
  Cl  Cl17  1  0.89  0.72  0.53  1.0
  Cl  Cl18  1  0.93  0.18  0.82  1.0
  Cl  Cl19  1  0.93  0.66  0.03  1.0

Tl Tl Tl Tl Tl Tl B B Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Tl Tl Tl Tl Tl Tl B B Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 3 o o - 0 18 o o o 0 2 o o - 1 3 o o - 1 19 o o o 1 2 o o - 2 17 o o o 3 16 o o o 4 5 o o - 4 15 o o o 5 10 o o o 5 15 o o + 6 18 o o + 7 16 o o - 8 13 o o o 8 19 o o + 9 12 o o o 9 18 o o + 10 16 o o o 11 17 o o o 12 18 o o + 13 19 o o + 14 17 o o - 15 16 o o - 