data_TlBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   12.03
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   113.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBS3
_chemical_formula_sum   'Tl4 B4 S12'
_cell_volume   448.26
_cell_formula_units_Z   4
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  Tl16  1  0.55  0.97  0.85  1.0
  Tl  Tl17  1  0.95  0.98  0.14  1.0
  Tl  Tl18  1  0.72  0.05  0.19  1.0
  Tl  Tl19  1  0.12  0.07  0.47  1.0
  B  B0  1  0.9  0.25  0.41  1.0
  B  B1  1  0.61  0.27  0.58  1.0
  B  B2  1  0.06  0.77  0.74  1.0
  B  B3  1  0.77  0.79  0.92  1.0
  S  S4  1  0.54  0.2  0.56  1.0
  S  S5  1  0.27  0.87  0.58  1.0
  S  S6  1  0.12  0.39  0.76  1.0
  S  S7  1  0.39  0.38  0.23  1.0
  S  S8  1  0.24  0.85  0.41  1.0
  S  S9  1  0.96  0.21  0.43  1.0
  S  S10  1  0.71  0.82  0.89  1.0
  S  S11  1  0.43  0.19  0.92  1.0
  S  S12  1  0.28  0.66  0.09  1.0
  S  S13  1  0.55  0.64  0.57  1.0
  S  S14  1  0.4  0.17  0.74  1.0
  S  S15  1  0.13  0.84  0.77  1.0

data_TlBS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.81
_cell_length_b   7.0
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.59
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlBS3
_chemical_formula_sum   'Tl4 B4 S12'
_cell_volume   448.26
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.03  0.38  0.03  1.0
  Tl  Tl1  2  0.31  0.78  0.05  1.0
  B  B2  2  0.24  0.57  0.23  1.0
  B  B3  2  0.42  0.27  0.25  1.0
  S  S4  2  0.07  0.05  0.36  1.0
  S  S5  2  0.24  0.9  0.83  1.0
  S  S6  2  0.27  0.63  0.2  1.0
  S  S7  2  0.39  0.21  0.18  1.0
  S  S8  2  0.41  0.22  0.62  1.0
  S  S9  2  0.42  0.94  0.85  1.0

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