data_[K1Ce2Ni2S6]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3584]
_cell_length_b [7.0319]
_cell_length_c [7.4606]
_cell_angle_alpha [107.8031]
_cell_angle_beta [107.2944]
_cell_angle_gamma [101.4242]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCe2(NiS3)2]
_chemical_formula_sum '[K1 Ce2 Ni2 S6]'
_cell_volume [242.2931]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  Ce  Ce1  2  0.4056  0.7903  0.1971  1.0
  Ni  Ni2  2  0.2046  0.1834  0.1111  1.0
  S  S3  2  0.1712  0.3582  0.9001  1.0
  S  S4  2  0.2083  0.8995  0.8809  1.0
  S  S5  2  0.4107  0.1961  0.4210  1.0
]