data_[Ba8Ce4Tl4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [4.2867]
_cell_length_b [18.2663]
_cell_length_c [13.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CeTlS5]
_chemical_formula_sum '[Ba8 Ce4 Tl4 S20]'
_cell_volume [1026.5986]
_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
[
  Ba  Ba0  4  0.0000  0.1141  0.6879  1.0
  Ba  Ba1  4  0.0000  0.1347  0.3075  1.0
  Ce  Ce2  4  0.0000  0.2109  0.0115  1.0
  Tl  Tl3  4  0.0000  0.4709  0.4571  1.0
  S  S4  4  0.0000  0.0537  0.0656  1.0
  S  S5  4  0.0000  0.2876  0.6513  1.0
  S  S6  4  0.0000  0.3120  0.3719  1.0
  S  S7  4  0.0000  0.3608  0.0011  1.0
  S  S8  4  0.0000  0.4939  0.7702  1.0
]