data_[Ce12Hg4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9352]
_cell_length_b [13.6061]
_cell_length_c [6.7913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce3HgS6]
_chemical_formula_sum '[Ce12 Hg4 S24]'
_cell_volume [1010.4562]
_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  0.1836  0.1017  0.9776  1.0
  Ce  Ce1  4  0.0000  0.3971  0.8921  1.0
  Hg  Hg2  4  0.0000  0.1972  0.5038  1.0
  S  S3  8  0.1608  0.4726  0.1830  1.0
  S  S4  8  0.1769  0.2721  0.7195  1.0
  S  S5  4  0.0000  0.0278  0.6899  1.0
  S  S6  4  0.0000  0.2235  0.1394  1.0
]