data_[Li4Ca4Ce8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [Imma]
_cell_length_a [7.9948]
_cell_length_b [8.0977]
_cell_length_c [11.3548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCa(CeS2)2]
_chemical_formula_sum '[Li4 Ca4 Ce8 S16]'
_cell_volume [735.1061]
_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
[
  Li  Li0  4  0.0000  0.0000  0.5000  1.0
  Ca  Ca1  4  0.2500  0.2500  0.2500  1.0
  Ce  Ce2  4  0.0000  0.0000  0.0000  1.0
  Ce  Ce3  4  0.2500  0.2500  0.7500  1.0
  S  S4  8  0.0000  0.0025  0.2533  1.0
  S  S5  8  0.2455  0.2500  0.4995  1.0
]