data_[Ce6Tl6Hg2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7620]
_cell_length_b [8.5106]
_cell_length_c [8.6921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3Tl3HgS8]
_chemical_formula_sum '[Ce6 Tl6 Hg2 S16]'
_cell_volume [869.6523]
_cell_formula_units_Z [2]
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  4  0.2500  0.2500  0.5000  1
  Ce  Ce1  2  0.0000  0.5000  0.5000  1
  Tl  Tl2  4  0.2500  0.2500  0.0000  1
  Tl  Tl3  2  0.0000  0.0000  0.0000  1
  Hg  Hg4  2  0.0000  0.0000  0.5000  1
  S  S5  8  0.0228  0.2799  0.2892  1
  S  S6  4  0.2119  0.0000  0.6837  1
  S  S7  4  0.2365  0.5000  0.7018  1
]