data_[Ce4In4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0893]
_cell_length_b [4.3367]
_cell_length_c [7.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeInS3]
_chemical_formula_sum '[Ce4 In4 S12]'
_cell_volume [556.6142]
_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
[
  Ce  Ce0  4  0.1362  0.5000  0.4022  1.0
  In  In1  4  0.0941  0.0000  0.8482  1.0
  S  S2  4  0.0335  0.5000  0.7194  1.0
  S  S3  4  0.1362  0.0000  0.1648  1.0
  S  S4  4  0.1950  0.0000  0.6218  1.0
]