data_[Ca2Ce2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9821]
_cell_length_b [3.9821]
_cell_length_c [13.7066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CaCeS2]
_chemical_formula_sum '[Ca2 Ce2 S4]'
_cell_volume [188.2275]
_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  0.3333  0.6667  0.7500  1
  Ce  Ce1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.3333  0.6667  0.3753  1
]