data_[Cs4Nb8S12]
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 [Cmcm]
_cell_length_a [4.2972]
_cell_length_b [16.3345]
_cell_length_c [8.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsNb2S3]
_chemical_formula_sum '[Cs4 Nb8 S12]'
_cell_volume [586.4357]
_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  0.0000  0.2243  0.7500  1
  Nb  Nb1  4  0.0000  0.0000  0.0000  1
  Nb  Nb2  4  0.0000  0.4799  0.7500  1
  S  S3  8  0.0000  0.4093  0.0453  1
  S  S4  4  0.0000  0.0960  0.2500  1
]