data_Tl4SnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   26.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4SnS3
_chemical_formula_sum   'Tl8 Sn2 S6'
_cell_volume   1701.82
_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  0.41  0.89  0.06  1.0
  Tl  Tl1  1  0.89  0.09  0.06  1.0
  Tl  Tl2  1  0.09  0.61  0.06  1.0
  Tl  Tl3  1  0.61  0.41  0.06  1.0
  Tl  Tl4  1  0.91  0.11  0.21  1.0
  Tl  Tl5  1  0.39  0.91  0.21  1.0
  Tl  Tl6  1  0.59  0.39  0.21  1.0
  Tl  Tl7  1  0.11  0.59  0.21  1.0
  Sn  Sn8  1  0.25  0.25  0.13  1.0
  Sn  Sn9  1  0.75  0.75  0.14  1.0
  S  S10  1  0.75  0.75  0.05  1.0
  S  S11  1  0.92  0.42  0.14  1.0
  S  S12  1  0.58  0.08  0.14  1.0
  S  S13  1  0.42  0.58  0.14  1.0
  S  S14  1  0.08  0.92  0.14  1.0
  S  S15  1  0.25  0.25  0.23  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Sn Sn S S S S S S 0 2 o o o 0 8 o + o 0 14 o o o 0 10 o o o 0 13 o o o 0 12 o + o 1 10 o - o 1 12 o o o 1 3 o o o 1 14 + - o 1 8 + o o 1 11 o o o 2 11 - o o 2 10 - o o 2 14 o o o 2 13 o o o 2 8 o o o 3 12 o o o 3 8 o o o 3 13 o o o 3 10 o o o 3 11 o o o 4 12 o o o 4 9 o - o 4 6 o o o 4 14 + - o 4 11 o o o 4 15 + o o 5 7 o o o 5 14 o o o 5 15 o + o 5 13 o o o 5 9 o o o 5 12 o + o 6 12 o o o 6 15 o o o 6 13 o o o 6 11 o o o 6 9 o o o 7 11 - o o 7 14 o o o 7 9 - o o 7 13 o o o 7 15 o o o 8 14 o - o 8 11 - o o 8 12 o o o 8 15 o o o 8 13 o o o 9 13 o o o 9 12 o + o 9 11 o o o 9 14 + o o 9 10 o o o 
data_Tl4SnS3
_symmetry_space_group_name_H-M   P42_12
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   26.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   90
_chemical_formula_structural   Tl4SnS3
_chemical_formula_sum   'Tl8 Sn2 S6'
_cell_volume   1701.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y+1/2, x+1/2, z'
  3  '-x, -y, z'
  4  'y+1/2, -x+1/2, z'
  5  'x+1/2, -y+1/2, -z'
  6  '-y, -x, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'y, x, -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  8  0.14  0.84  0.92  1.0
  Sn  Sn1  2  0.0  0.5  0.01  1.0
  S  S2  4  0.17  0.17  0.0  1.0
  S  S3  2  0.0  0.5  0.91  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Sn Sn S S S S S S