data_[Ba2Tl4Sn4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [C2/m]
_cell_length_a [18.7296]
_cell_length_b [4.1421]
_cell_length_c [8.2615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTl2(SnS2)2]
_chemical_formula_sum '[Ba2 Tl4 Sn4 S8]'
_cell_volume [591.0148]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.1148  0.0000  0.6066  1.0
  Sn  Sn2  4  0.2031  0.5000  0.0994  1.0
  S  S3  4  0.0764  0.5000  0.8257  1.0
  S  S4  4  0.1744  0.0000  0.2610  1.0
]