data_[Rb4S12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1370]
_cell_length_b [9.7216]
_cell_length_c [10.7189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbS3I]
_chemical_formula_sum '[Rb4 S12 I4]'
_cell_volume [855.5440]
_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  0.1329  0.5175  0.2980  1
  S  S1  4  0.2756  0.6027  0.0428  1
  S  S2  4  0.4744  0.7113  0.1285  1
  S  S3  4  0.4759  0.1742  0.9997  1
  I  I4  4  0.0402  0.2490  0.5132  1
]