data_[Rb12Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9872]
_cell_length_b [13.8522]
_cell_length_c [8.0522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3ScS3]
_chemical_formula_sum '[Rb12 Sc4 S12]'
_cell_volume [981.8146]
_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  0.0000  0.1822  0.5000  1.0
  Rb  Rb1  4  0.0000  0.2526  0.0000  1.0
  Rb  Rb2  4  0.1176  0.5000  0.3584  1.0
  Sc  Sc3  4  0.1711  0.0000  0.1437  1.0
  S  S4  8  0.2001  0.3577  0.7290  1.0
  S  S5  4  0.0991  0.0000  0.8259  1.0
]