data_[K4Ce4Cu4S12]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3149]
_cell_length_b [4.3251]
_cell_length_c [8.5601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KCeCuS3]
_chemical_formula_sum '[K4 Ce4 Cu4 S12]'
_cell_volume [593.4218]
_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
[
  K  K0  4  0.1346  0.0000  0.0913  1
  Ce  Ce1  4  0.1647  0.0000  0.6083  1
  Cu  Cu2  4  0.0030  0.5000  0.2817  1
  S  S3  4  0.1374  0.5000  0.8161  1
  S  S4  4  0.1566  0.5000  0.3702  1
  S  S5  2  0.0000  0.0000  0.5000  1
  S  S6  2  0.0000  0.5000  0.0000  1
]