data_[Cs16Sb4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.1650]
_cell_length_b [6.3789]
_cell_length_c [8.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs8Sb2S]
_chemical_formula_sum '[Cs16 Sb4 S2]'
_cell_volume [1157.9616]
_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  0.0150  0.0000  0.7843  1.0
  Cs  Cs1  4  0.1019  0.5000  0.4069  1.0
  Cs  Cs2  4  0.1552  0.5000  0.9428  1.0
  Cs  Cs3  4  0.2146  0.0000  0.2830  1.0
  Sb  Sb4  4  0.1685  0.0000  0.6732  1.0
  S  S5  2  0.0000  0.5000  0.0000  1.0
]