data_[Cs4B4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9839]
_cell_length_b [7.1046]
_cell_length_c [8.3769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsBS4]
_chemical_formula_sum '[Cs4 B4 S16]'
_cell_volume [824.1564]
_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  0.1893  0.0000  0.2121  1
  B  B1  4  0.0842  0.5000  0.0641  1
  S  S2  8  0.0396  0.3193  0.6022  1
  S  S3  4  0.0000  0.3001  0.0000  1
  S  S4  4  0.2034  0.5000  0.1571  1
]