data_[Ce12Tl4S24]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6826]
_cell_length_b [13.2515]
_cell_length_c [7.1743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce3TlS6]
_chemical_formula_sum '[Ce12 Tl4 S24]'
_cell_volume [1015.5961]
_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  0.1861  0.1038  0.0246  1.0
  Ce  Ce1  4  0.0000  0.3975  0.1168  1.0
  Tl  Tl2  4  0.0000  0.1905  0.5138  1.0
  S  S3  8  0.1596  0.4688  0.8263  1.0
  S  S4  8  0.1950  0.2786  0.2546  1.0
  S  S5  4  0.0000  0.0139  0.2571  1.0
  S  S6  4  0.0000  0.2275  0.9159  1.0
]