data_[Cs8Nb2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.3899]
_cell_length_b [8.3899]
_cell_length_c [13.7991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cs4NbS4]
_chemical_formula_sum '[Cs8 Nb2 S8]'
_cell_volume [971.3212]
_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  0.0000  0.0000  0.3012  1
  Cs  Cs1  4  0.0000  0.5000  0.0000  1
  Nb  Nb2  2  0.0000  0.0000  0.0000  1
  S  S3  8  0.1598  0.8402  0.9020  1
]