data_TlHgAsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   16.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgAsS3
_chemical_formula_sum   'Tl4 Hg4 As4 S12'
_cell_volume   656.12
_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  Tl0  1  0.2  0.88  0.84  1.0
  Tl  Tl1  1  0.2  0.12  0.84  1.0
  Tl  Tl2  1  0.2  0.56  0.18  1.0
  Tl  Tl3  1  0.2  0.44  0.5  1.0
  Hg  Hg4  1  0.31  0.61  0.17  1.0
  Hg  Hg5  1  0.1  0.39  0.51  1.0
  Hg  Hg6  1  0.31  0.39  0.51  1.0
  Hg  Hg7  1  0.1  0.61  0.17  1.0
  As  As8  1  0.2  0.99  0.51  1.0
  As  As9  1  0.2  0.69  0.85  1.0
  As  As10  1  0.2  0.01  0.17  1.0
  As  As11  1  0.2  0.31  0.83  1.0
  S  S12  1  0.4  0.28  0.87  1.0
  S  S13  1  0.4  0.72  0.82  1.0
  S  S14  1  0.6  0.28  0.16  1.0
  S  S15  1  0.01  0.28  0.87  1.0
  S  S16  1  0.01  0.72  0.82  1.0
  S  S17  1  0.2  0.64  0.98  1.0
  S  S18  1  0.2  0.32  0.36  1.0
  S  S19  1  0.2  0.68  0.32  1.0
  S  S20  1  0.2  0.36  0.7  1.0
  S  S21  1  0.8  0.28  0.16  1.0
  S  S22  1  0.6  0.72  0.53  1.0
  S  S23  1  0.8  0.72  0.53  1.0

data_TlHgAsS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   16.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.11
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlHgAsS3
_chemical_formula_sum   'Tl4 Hg4 As4 S12'
_cell_volume   656.12
_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  0.0  0.12  0.5  1.0
  Tl  Tl1  2  0.0  0.44  0.16  1.0
  Hg  Hg2  2  0.1  0.39  0.17  1.0
  Hg  Hg3  2  0.1  0.61  0.83  1.0
  As  As4  2  0.0  0.01  0.83  1.0
  As  As5  2  0.0  0.31  0.49  1.0
  S  S6  2  0.0  0.32  0.02  1.0
  S  S7  2  0.0  0.36  0.36  1.0
  S  S8  2  0.2  0.28  0.53  1.0
  S  S9  2  0.2  0.72  0.47  1.0
  S  S10  2  0.4  0.72  0.18  1.0
  S  S11  2  0.4  0.28  0.82  1.0

Tl Tl Tl Tl Hg Hg Hg Hg As As As As S S S S S S S S S S S S
Tl Tl Tl Tl Hg Hg Hg Hg As As As As S S S S S S S S S S S S 0 16 o o o 0 1 o + o 0 9 o o o 1 11 o o o 1 12 o o o 2 7 o o o 2 4 o o o 2 10 o + o 2 19 o o o 3 5 o o o 3 6 o o o 3 8 o - o 3 18 o o o 4 10 o + o 4 19 o o o 5 8 o - o 5 18 o o o 6 8 o - o 6 18 o o o 7 10 o + o 7 19 o o o 8 23 - o o 8 22 o o o 9 16 o o o 9 13 o o o 9 17 o o o 10 21 - o o 10 14 o o o 11 15 o o o 11 12 o o o 11 20 o o o 14 21 o o o 18 19 o o o 22 23 o o o 