data_[Rb16Nb2S12]
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 [Pmn2_1]
_cell_length_a [8.9946]
_cell_length_b [9.3858]
_cell_length_c [14.3116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Rb8NbS6]
_chemical_formula_sum '[Rb16 Nb2 S12]'
_cell_volume [1208.2068]
_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
[
  Rb  Rb0  4  0.1973  0.1082  0.1687  1
  Rb  Rb1  4  0.2220  0.4111  0.7916  1
  Rb  Rb2  4  0.2339  0.0461  0.8983  1
  Rb  Rb3  2  0.0000  0.6196  0.0450  1
  Rb  Rb4  2  0.0000  0.6644  0.4814  1
  Nb  Nb5  2  0.0000  0.2456  0.4937  1
  S  S6  4  0.2089  0.2892  0.3986  1
  S  S7  2  0.0000  0.0077  0.5552  1
  S  S8  2  0.0000  0.2663  0.9944  1
  S  S9  2  0.0000  0.4046  0.6193  1
  S  S10  2  0.0000  0.8161  0.2604  1
]