data_[Ce12In4S24]
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 [Cmc2_1]
_cell_length_a [10.9158]
_cell_length_b [13.4739]
_cell_length_c [6.8502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce3InS6]
_chemical_formula_sum '[Ce12 In4 S24]'
_cell_volume [1007.5226]
_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  8  0.1847  0.1029  0.0160  1.0
  Ce  Ce1  4  0.0000  0.3980  0.1099  1.0
  In  In2  4  0.0000  0.1728  0.5027  1.0
  S  S3  8  0.1621  0.4726  0.8144  1.0
  S  S4  8  0.1667  0.2637  0.3036  1.0
  S  S5  4  0.0000  0.0114  0.2671  1.0
  S  S6  4  0.0000  0.2293  0.8669  1.0
]