data_[Cs2In10S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3817]
_cell_length_b [3.9410]
_cell_length_c [9.4929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsIn5S8]
_chemical_formula_sum '[Cs2 In10 S16]'
_cell_volume [709.7065]
_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  2  0.0000  0.5000  0.5000  1.0
  In  In1  4  0.1487  0.5000  0.9254  1.0
  In  In2  4  0.2122  0.5000  0.3392  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  S  S4  4  0.0765  0.0000  0.8003  1.0
  S  S5  4  0.0830  0.5000  0.1324  1.0
  S  S6  4  0.1668  0.0000  0.4790  1.0
  S  S7  4  0.2364  0.0000  0.1531  1.0
]