data_[Ce12Sb4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.8691]
_cell_length_b [13.6236]
_cell_length_c [6.9385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce3SbS6]
_chemical_formula_sum '[Ce12 Sb4 S24]'
_cell_volume [1027.4371]
_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  0.1856  0.1021  0.9854  1.0
  Ce  Ce1  4  0.0000  0.3997  0.8892  1.0
  Sb  Sb2  4  0.0000  0.1668  0.4887  1.0
  S  S3  8  0.1621  0.4721  0.1866  1.0
  S  S4  8  0.1647  0.2645  0.6976  1.0
  S  S5  4  0.0000  0.0090  0.7403  1.0
  S  S6  4  0.0000  0.2314  0.1281  1.0
]