data_Tl6SCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl6SCl4
_chemical_formula_sum   'Tl12 S2 Cl8'
_cell_volume   684.43
_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  Tl10  1  0.57  0.81  0.0  1.0
  Tl  Tl11  1  0.76  0.57  0.0  1.0
  Tl  Tl12  1  0.81  0.0  0.0  1.0
  Tl  Tl13  1  0.0  0.76  0.0  1.0
  Tl  Tl14  1  0.28  0.28  0.82  1.0
  Tl  Tl15  1  0.0  0.0  0.84  1.0
  Tl  Tl16  1  0.05  0.29  0.66  1.0
  Tl  Tl17  1  0.28  0.05  0.66  1.0
  Tl  Tl18  1  0.29  0.52  0.66  1.0
  Tl  Tl19  1  0.52  0.28  0.66  1.0
  Tl  Tl20  1  0.0  0.0  0.48  1.0
  Tl  Tl21  1  0.28  0.28  0.5  1.0
  S  S8  1  0.0  0.0  0.0  1.0
  S  S9  1  0.28  0.28  0.66  1.0
  Cl  Cl0  1  0.44  0.72  0.33  1.0
  Cl  Cl1  1  0.72  0.13  0.33  1.0
  Cl  Cl2  1  0.85  0.44  0.33  1.0
  Cl  Cl3  1  0.13  0.85  0.33  1.0
  Cl  Cl4  1  0.44  0.72  0.99  1.0
  Cl  Cl5  1  0.72  0.13  0.99  1.0
  Cl  Cl6  1  0.85  0.44  0.99  1.0
  Cl  Cl7  1  0.13  0.85  0.99  1.0

data_Tl6SCl4
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl6SCl4
_chemical_formula_sum   'Tl12 S2 Cl8'
_cell_volume   684.43
_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  0.0  0.48  1.0
  Tl  Tl1  1  0.0  0.0  0.84  1.0
  Tl  Tl2  1  0.0  0.76  0.0  1.0
  Tl  Tl3  1  0.05  0.29  0.66  1.0
  Tl  Tl4  1  0.28  0.05  0.66  1.0
  Tl  Tl5  1  0.28  0.28  0.5  1.0
  Tl  Tl6  1  0.28  0.28  0.82  1.0
  Tl  Tl7  1  0.29  0.52  0.66  1.0
  Tl  Tl8  1  0.52  0.28  0.66  1.0
  Tl  Tl9  1  0.57  0.81  0.0  1.0
  Tl  Tl10  1  0.76  0.57  0.0  1.0
  Tl  Tl11  1  0.81  0.0  0.0  1.0
  S  S12  1  0.0  0.0  0.0  1.0
  S  S13  1  0.28  0.28  0.66  1.0
  Cl  Cl14  1  0.13  0.85  0.33  1.0
  Cl  Cl15  1  0.13  0.85  0.99  1.0
  Cl  Cl16  1  0.44  0.72  0.33  1.0
  Cl  Cl17  1  0.44  0.72  0.99  1.0
  Cl  Cl18  1  0.72  0.13  0.33  1.0
  Cl  Cl19  1  0.72  0.13  0.99  1.0
  Cl  Cl20  1  0.85  0.44  0.33  1.0
  Cl  Cl21  1  0.85  0.44  0.99  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl S S Cl Cl Cl Cl Cl Cl Cl Cl