data_[Rb4Nb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0727]
_cell_length_b [4.6970]
_cell_length_c [7.7827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbNbS3]
_chemical_formula_sum '[Rb4 Nb4 S12]'
_cell_volume [667.3887]
_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
[
  Rb  Rb0  4  0.0950  0.5000  0.2392  1.0
  Nb  Nb1  4  0.1705  0.0000  0.8300  1.0
  S  S2  4  0.0553  0.0000  0.8492  1.0
  S  S3  4  0.1731  0.0000  0.5477  1.0
  S  S4  4  0.2026  0.5000  0.9356  1.0
]