data_[Cs4Tl12S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3754]
_cell_length_b [4.5155]
_cell_length_c [11.4647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsTl3S2]
_chemical_formula_sum '[Cs4 Tl12 S8]'
_cell_volume [839.6440]
_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
[
  Cs  Cs0  4  0.1251  0.0000  0.0244  1.0
  Tl  Tl1  4  0.0354  0.0000  0.3603  1.0
  Tl  Tl2  4  0.1198  0.5000  0.6455  1.0
  Tl  Tl3  4  0.2021  0.5000  0.3844  1.0
  S  S4  4  0.0379  0.5000  0.2016  1.0
  S  S5  4  0.2166  0.0000  0.7790  1.0
]