data_[Cs16As4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [21.6088]
_cell_length_b [6.0379]
_cell_length_c [8.7004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs8As2S]
_chemical_formula_sum '[Cs16 As4 S2]'
_cell_volume [1066.1721]
_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  4  0.0249  0.0000  0.7970  1.0
  Cs  Cs1  4  0.0991  0.5000  0.4276  1.0
  Cs  Cs2  4  0.1655  0.5000  0.9503  1.0
  Cs  Cs3  4  0.2112  0.0000  0.3015  1.0
  As  As4  4  0.1730  0.0000  0.6776  1.0
  S  S5  2  0.0000  0.5000  0.0000  1.0
]