data_[Cs6Ca3Si6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2231]
_cell_length_b [7.2231]
_cell_length_c [23.7937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Ca(SiS3)2]
_chemical_formula_sum '[Cs6 Ca3 Si6 S18]'
_cell_volume [1075.0854]
_cell_formula_units_Z [3]
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
[
  Cs  Cs0  6  0.0000  0.0000  0.2174  1
  Ca  Ca1  3  0.0000  0.0000  0.0000  1
  Si  Si2  6  0.0000  0.0000  0.4089  1
  S  S3  18  0.0072  0.5036  0.2532  1
]