data_[Cs2Se1S5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3463]
_cell_length_b [6.8710]
_cell_length_c [8.8760]
_cell_angle_alpha [74.0683]
_cell_angle_beta [85.1526]
_cell_angle_gamma [86.0972]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2SeS5]
_chemical_formula_sum '[Cs2 Se1 S5]'
_cell_volume [312.0647]
_cell_formula_units_Z [1]
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  1  0.4530  0.2349  0.3728  1
  Cs  Cs1  1  0.4729  0.6751  0.8484  1
  Se  Se2  1  0.0414  0.1113  0.0135  1
  S  S3  1  0.4941  0.8098  0.2048  1
  S  S4  1  0.7755  0.1595  0.8108  1
  S  S5  1  0.8589  0.8400  0.2293  1
  S  S6  1  0.9335  0.0068  0.6578  1
  S  S7  1  0.9706  0.3855  0.0856  1
]