data_[Cs4Tl4Si4Te4S8]
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
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2759]
_cell_length_b [7.1863]
_cell_length_c [10.5078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsTlSiTeS2]
_chemical_formula_sum '[Cs4 Tl4 Si4 Te4 S8]'
_cell_volume [851.6484]
_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  0.2301  0.5000  0.8506  1
  Tl  Tl1  4  0.1011  0.0000  0.4143  1
  Si  Si2  4  0.1110  0.5000  0.1687  1
  Te  Te3  4  0.1110  0.5000  0.4063  1
  S  S4  4  0.0000  0.2738  0.0000  1
  S  S5  4  0.2187  0.0000  0.7682  1
]