data_[K4Ce6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ce  1.1200  1.8500  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2297]
_cell_length_b [12.5176]
_cell_length_c [7.8148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2(CeS2)3]
_chemical_formula_sum '[K4 Ce6 S12]'
_cell_volume [673.0363]
_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
[
  K  K0  4  0.0000  0.1671  0.5000  1
  Ce  Ce1  4  0.0000  0.3344  0.0000  1
  Ce  Ce2  2  0.0000  0.0000  0.0000  1
  S  S3  8  0.2296  0.1688  0.1957  1
  S  S4  4  0.2362  0.5000  0.1967  1
]