data_[Cs8As4S12]
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 [Cmcm]
_cell_length_a [13.1691]
_cell_length_b [9.0275]
_cell_length_c [6.5898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2AsS3]
_chemical_formula_sum '[Cs8 As4 S12]'
_cell_volume [783.4255]
_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  8  0.1536  0.3407  0.2500  1.0
  As  As1  4  0.0000  0.0669  0.7500  1.0
  S  S2  8  0.1321  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3159  0.7500  1.0
]