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 [Cm]
_cell_length_a [9.9067]
_cell_length_b [13.8703]
_cell_length_c [6.2346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RbNbS3]
_chemical_formula_sum '[Rb4 Nb4 S12]'
_cell_volume [667.0572]
_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  0.0913  0.3277  0.8450  1.0
  Nb  Nb1  2  0.0832  0.0000  0.3577  1.0
  Nb  Nb2  2  0.0862  0.0000  0.8609  1.0
  S  S3  4  0.2096  0.1190  0.7141  1.0
  S  S4  4  0.2101  0.1190  0.2110  1.0
  S  S5  2  0.3364  0.5000  0.3407  1.0
  S  S6  2  0.3367  0.5000  0.8390  1.0
]