data_TlH2C3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.87
_cell_length_c   9.68
_cell_angle_alpha   70.28
_cell_angle_beta   88.91
_cell_angle_gamma   89.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlH2C3S
_chemical_formula_sum   'Tl4 H8 C12 S4'
_cell_volume   408.04
_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  0.32  0.28  0.97  1.0
  Tl  Tl1  1  0.39  0.86  0.15  1.0
  Tl  Tl2  1  0.4  0.3  0.13  1.0
  Tl  Tl3  1  0.32  0.84  0.98  1.0
  H  H4  1  0.58  0.72  0.55  1.0
  H  H5  1  0.14  0.42  0.57  1.0
  H  H6  1  0.96  0.75  0.82  1.0
  H  H7  1  0.76  0.39  0.29  1.0
  H  H8  1  0.82  0.18  0.85  1.0
  H  H9  1  0.9  0.96  0.26  1.0
  H  H10  1  0.68  0.29  0.52  1.0
  H  H11  1  0.03  0.86  0.59  1.0
  C  C12  1  0.52  0.21  0.39  1.0
  C  C13  1  0.19  0.93  0.72  1.0
  C  C14  1  0.89  0.23  0.87  1.0
  C  C15  1  0.83  0.91  0.24  1.0
  C  C16  1  0.64  0.97  0.48  1.0
  C  C17  1  0.08  0.17  0.64  1.0
  C  C18  1  0.26  0.77  0.39  1.0
  C  C19  1  0.46  0.37  0.72  1.0
  C  C20  1  0.14  0.41  0.49  1.0
  C  C21  1  0.58  0.74  0.62  1.0
  C  C22  1  0.39  0.8  0.86  1.0
  C  C23  1  0.33  0.34  0.25  1.0
  S  S24  1  0.53  0.64  0.1  1.0
  S  S25  1  0.19  0.5  0.02  1.0
  S  S26  1  0.22  0.2  0.1  1.0
  S  S27  1  0.49  0.94  0.01  1.0

data_TlH2C3S
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.51
_cell_length_b   6.87
_cell_length_c   9.68
_cell_angle_alpha   70.28
_cell_angle_beta   88.91
_cell_angle_gamma   89.83
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlH2C3S
_chemical_formula_sum   'Tl4 H8 C12 S4'
_cell_volume   408.04
_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  0.79  0.09  1.0
  Tl  Tl1  2  0.04  0.23  0.07  1.0
  H  H2  2  0.22  0.65  0.49  1.0
  H  H3  2  0.33  0.21  0.46  1.0
  H  H4  2  0.4  0.32  0.23  1.0
  H  H5  2  0.46  0.11  0.79  1.0
  C  C6  2  0.03  0.73  0.8  1.0
  C  C7  2  0.1  0.3  0.66  1.0
  C  C8  2  0.16  0.14  0.33  1.0
  C  C9  2  0.22  0.67  0.56  1.0
  C  C10  2  0.28  0.9  0.42  1.0
  C  C11  2  0.47  0.84  0.18  1.0
  S  S12  2  0.14  0.87  0.96  1.0
  S  S13  2  0.17  0.57  0.04  1.0

Tl Tl Tl Tl H H H H H H H H C C C C C C C C C C C C S S S S