data_[Ce12As4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.8690]
_cell_length_b [13.3244]
_cell_length_c [6.8152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce3AsS6]
_chemical_formula_sum '[Ce12 As4 S24]'
_cell_volume [987.0024]
_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  0.1905  0.1084  0.9971  1.0
  Ce  Ce1  4  0.0000  0.3976  0.8855  1.0
  As  As2  4  0.0000  0.1396  0.4187  1.0
  S  S3  8  0.1605  0.4695  0.1899  1.0
  S  S4  8  0.1661  0.2660  0.7164  1.0
  S  S5  4  0.0000  0.0114  0.7382  1.0
  S  S6  4  0.0000  0.2313  0.1363  1.0
]