data_[Ba8Ac4Tl4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ac  1.1000  1.9500  1.2600
  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 [4.3291]
_cell_length_b [18.9249]
_cell_length_c [13.0414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2AcTlS5]
_chemical_formula_sum '[Ba8 Ac4 Tl4 S20]'
_cell_volume [1068.4532]
_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  0.1132  0.6835  1
  Ba  Ba1  4  0.0000  0.1292  0.3153  1
  Ac  Ac2  4  0.0000  0.2109  0.0166  1
  Tl  Tl3  4  0.0000  0.4579  0.4452  1
  S  S4  4  0.0000  0.0464  0.0579  1
  S  S5  4  0.0000  0.2890  0.6702  1
  S  S6  4  0.0000  0.3223  0.3645  1
  S  S7  4  0.0000  0.3629  0.0026  1
  S  S8  4  0.0000  0.4931  0.7682  1
]