data_[Ca2Ce2Cu2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [P2_1/m]
_cell_length_a [6.8140]
_cell_length_b [5.4842]
_cell_length_c [8.1040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaCeCuS4]
_chemical_formula_sum '[Ca2 Ce2 Cu2 S8]'
_cell_volume [289.1620]
_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
[
  Ca  Ca0  2  0.2797  0.2500  0.0647  1
  Ce  Ce1  2  0.2658  0.2500  0.5657  1
  Cu  Cu2  2  0.2469  0.7500  0.3102  1
  S  S3  4  0.0188  0.5159  0.7465  1
  S  S4  2  0.4230  0.7500  0.5950  1
  S  S5  2  0.4371  0.7500  0.1243  1
]