data_[Tl2Sn6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0907]
_cell_length_b [3.7255]
_cell_length_c [12.2115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl(SnS2)3]
_chemical_formula_sum '[Tl2 Sn6 S12]'
_cell_volume [493.0327]
_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  2  0.0463  0.7500  0.6848  1.0
  Sn  Sn1  2  0.1445  0.7500  0.0726  1.0
  Sn  Sn2  2  0.3569  0.2500  0.5472  1.0
  Sn  Sn3  2  0.4643  0.7500  0.8451  1.0
  S  S4  2  0.0881  0.2500  0.9156  1.0
  S  S5  2  0.1942  0.2500  0.2109  1.0
  S  S6  2  0.2069  0.7500  0.4722  1.0
  S  S7  2  0.3038  0.2500  0.7459  1.0
  S  S8  2  0.3774  0.7500  0.0362  1.0
  S  S9  2  0.4761  0.2500  0.3743  1.0
]