data_[Cs4Tl4As4S12]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4803]
_cell_length_b [8.6301]
_cell_length_c [9.3940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsTlAsS3]
_chemical_formula_sum '[Cs4 Tl4 As4 S12]'
_cell_volume [854.1237]
_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  0.1918  0.5000  0.1969  1.0
  Tl  Tl1  4  0.0000  0.3138  0.5000  1.0
  As  As2  4  0.0266  0.0000  0.1539  1.0
  S  S3  8  0.0673  0.2098  0.8378  1.0
  S  S4  4  0.2304  0.0000  0.3413  1.0
]