data_[Cs2Tl4As2S8]
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 [P1]
_cell_length_a [8.4357]
_cell_length_b [8.5298]
_cell_length_c [9.0557]
_cell_angle_alpha [93.1143]
_cell_angle_beta [116.4542]
_cell_angle_gamma [114.9831]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsTl2AsS4]
_chemical_formula_sum '[Cs2 Tl4 As2 S8]'
_cell_volume [504.6334]
_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
[
  Cs  Cs0  1  0.4675  0.4767  0.9825  1.0
  Cs  Cs1  1  0.9807  0.5236  0.9923  1.0
  Tl  Tl2  1  0.0609  0.0048  0.5643  1.0
  Tl  Tl3  1  0.4673  0.9514  0.9623  1.0
  Tl  Tl4  1  0.5504  0.0063  0.5297  1.0
  Tl  Tl5  1  0.9452  0.4976  0.4595  1.0
  As  As6  1  0.1074  0.0753  0.1457  1.0
  As  As7  1  0.4829  0.5439  0.4787  1.0
  S  S8  1  0.0238  0.7720  0.7279  1.0
  S  S9  1  0.1332  0.3123  0.3094  1.0
  S  S10  1  0.4367  0.1485  0.2539  1.0
  S  S11  1  0.4397  0.7004  0.6529  1.0
  S  S12  1  0.4719  0.1787  0.7116  1.0
  S  S13  1  0.5068  0.7389  0.3163  1.0
  S  S14  1  0.9493  0.2148  0.6565  1.0
  S  S15  1  0.9762  0.8549  0.2567  1.0
]