data_[Ba6Tl12S15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6667]
_cell_length_b [4.6667]
_cell_length_c [61.8692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Tl4S5]
_chemical_formula_sum '[Ba6 Tl12 S15]'
_cell_volume [1166.8911]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1372  1
  Tl  Tl1  6  0.0000  0.0000  0.3127  1
  Tl  Tl2  6  0.0000  0.0000  0.4175  1
  S  S3  6  0.0000  0.0000  0.2248  1
  S  S4  6  0.0000  0.0000  0.3600  1
  S  S5  3  -0.0000  -0.0000  0.5000  1
]