data_[Cs4Tl4Si4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7813]
_cell_length_b [9.4512]
_cell_length_c [10.0199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsTlSiS3]
_chemical_formula_sum '[Cs4 Tl4 Si4 S12]'
_cell_volume [923.8906]
_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  0.2000  0.0000  0.1225  1.0
  Tl  Tl1  4  0.0000  0.2766  0.5000  1.0
  Si  Si2  4  0.1502  0.0000  0.7058  1.0
  S  S3  8  0.1113  0.1855  0.8005  1.0
  S  S4  4  0.2091  0.0000  0.5128  1.0
]