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 [P2_1/c]
_cell_length_a [9.8532]
_cell_length_b [6.0091]
_cell_length_c [13.1380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.1865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbNbS3]
_chemical_formula_sum '[Rb4 Nb4 S12]'
_cell_volume [585.4161]
_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  0.0922  0.1948  0.9172  1.0
  Nb  Nb1  4  0.4162  0.0737  0.3326  1.0
  S  S2  4  0.1800  0.1952  0.7085  1.0
  S  S3  4  0.3263  0.6602  0.9300  1.0
  S  S4  4  0.3756  0.6828  0.6848  1.0
]