data_[Cs8Sn8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4588]
_cell_length_b [7.4023]
_cell_length_c [10.0965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2Sn2S3]
_chemical_formula_sum '[Cs8 Sn8 S12]'
_cell_volume [1080.6117]
_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  0.0791  0.2500  0.1502  1
  Cs  Cs1  4  0.1289  0.7500  0.4815  1
  Sn  Sn2  4  0.1146  0.2500  0.7424  1
  Sn  Sn3  4  0.2084  0.7500  0.9374  1
  S  S4  8  0.2327  0.5049  0.7575  1
  S  S5  4  0.1164  0.2500  0.4897  1
]