data_TlMo6(SeS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.83
_cell_length_c   6.85
_cell_angle_alpha   91.38
_cell_angle_beta   90.34
_cell_angle_gamma   90.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMo6(SeS)4
_chemical_formula_sum   'Tl1 Mo6 Se4 S4'
_cell_volume   317.86
_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  0.75  0.02  0.01  1.0
  Mo  Mo1  1  0.99  0.15  0.83  1.0
  Mo  Mo2  1  0.98  0.95  0.68  1.0
  Mo  Mo3  1  0.17  0.91  0.85  1.0
  Mo  Mo4  1  0.8  0.48  0.0  1.0
  Mo  Mo5  1  0.82  0.7  0.18  1.0
  Mo  Mo6  1  0.56  0.75  0.04  1.0
  Se  Se7  1  0.73  0.09  0.82  1.0
  Se  Se8  1  0.8  0.0  0.17  1.0
  Se  Se9  1  0.63  0.75  0.76  1.0
  Se  Se10  1  0.04  0.53  0.03  1.0
  S  S11  1  0.11  0.09  0.75  1.0
  S  S12  1  0.7  0.54  0.11  1.0
  S  S13  1  0.93  0.82  0.76  1.0
  S  S14  1  0.08  0.85  0.93  1.0

data_TlMo6(SeS)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.8
_cell_length_b   6.83
_cell_length_c   6.85
_cell_angle_alpha   91.38
_cell_angle_beta   90.34
_cell_angle_gamma   90.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMo6(SeS)4
_chemical_formula_sum   'Tl1 Mo6 Se4 S4'
_cell_volume   317.86
_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  0.75  0.02  0.01  1.0
  Mo  Mo1  1  0.17  0.91  0.85  1.0
  Mo  Mo2  1  0.56  0.75  0.04  1.0
  Mo  Mo3  1  0.8  0.48  0.0  1.0
  Mo  Mo4  1  0.82  0.7  0.18  1.0
  Mo  Mo5  1  0.98  0.95  0.68  1.0
  Mo  Mo6  1  0.99  0.15  0.83  1.0
  Se  Se7  1  0.04  0.53  0.03  1.0
  Se  Se8  1  0.63  0.75  0.76  1.0
  Se  Se9  1  0.73  0.09  0.82  1.0
  Se  Se10  1  0.8  0.0  0.17  1.0
  S  S11  1  0.08  0.85  0.93  1.0
  S  S12  1  0.11  0.09  0.75  1.0
  S  S13  1  0.7  0.54  0.11  1.0
  S  S14  1  0.93  0.82  0.76  1.0

Tl Mo Mo Mo Mo Mo Mo Se Se Se Se S S S S
Tl Mo Mo Mo Mo Mo Mo Se Se Se Se S S S S 0 7 o o - 0 8 o o o 1 11 + o o 2 13 o o o 2 11 + + o 3 14 o o o 4 12 o o o 4 10 + o o 5 12 o o o 5 6 o o o 6 12 o o o 6 9 o o - 9 13 o o o 