data_[Ce12Zn4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9037]
_cell_length_b [13.5199]
_cell_length_c [6.5995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce3ZnS6]
_chemical_formula_sum '[Ce12 Zn4 S24]'
_cell_volume [972.8707]
_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  0.1815  0.1028  0.9778  1.0
  Ce  Ce1  4  0.0000  0.3933  0.8984  1.0
  Zn  Zn2  4  0.0000  0.1971  0.5196  1.0
  S  S3  8  0.1610  0.4754  0.1881  1.0
  S  S4  8  0.1674  0.2665  0.6992  1.0
  S  S5  4  0.0000  0.0365  0.6696  1.0
  S  S6  4  0.0000  0.2205  0.1677  1.0
]