data_Tl3SbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   104.53
_cell_angle_beta   104.53
_cell_angle_gamma   104.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3SbS3
_chemical_formula_sum   'Tl3 Sb1 S3'
_cell_volume   207.4
_cell_formula_units_Z   1
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  Tl4  1  0.92  0.11  0.3  1.0
  Tl  Tl5  1  0.08  0.11  0.3  1.0
  Tl  Tl6  1  0.0  0.79  0.3  1.0
  Sb  Sb3  1  0.0  0.0  0.05  1.0
  S  S0  1  0.88  0.09  0.22  1.0
  S  S1  1  0.12  0.09  0.22  1.0
  S  S2  1  0.0  0.83  0.22  1.0

data_Tl3SbS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   104.53
_cell_angle_beta   104.53
_cell_angle_gamma   104.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3SbS3
_chemical_formula_sum   'Tl3 Sb1 S3'
_cell_volume   207.4
_cell_formula_units_Z   1
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  0.79  0.3  1.0
  Tl  Tl1  1  0.08  0.11  0.3  1.0
  Tl  Tl2  1  0.92  0.11  0.3  1.0
  Sb  Sb3  1  0.0  0.0  0.05  1.0
  S  S4  1  0.0  0.83  0.22  1.0
  S  S5  1  0.12  0.09  0.22  1.0
  S  S6  1  0.88  0.09  0.22  1.0

Tl Tl Tl Sb S S S
Tl Tl Tl Sb S S S 0 4 o o o 1 5 o o o 2 6 o o o 3 5 o o o 