data_[Rb4Zr2Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Zr  1.3300  1.5500  0.8600
  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 [6.5399]
_cell_length_b [11.3224]
_cell_length_c [8.1560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Zr(ScS3)2]
_chemical_formula_sum '[Rb4 Zr2 Sc4 S12]'
_cell_volume [581.4608]
_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  0.0000  0.1671  0.0000  1.0
  Zr  Zr1  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc2  4  0.0000  0.3331  0.5000  1.0
  S  S3  8  0.2271  0.1654  0.6814  1.0
  S  S4  4  0.2290  0.5000  0.6811  1.0
]