data_[Ba4Tl2B4S12]
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
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7471]
_cell_length_b [6.6568]
_cell_length_c [7.6043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Tl(BS3)2]
_chemical_formula_sum '[Ba4 Tl2 B4 S12]'
_cell_volume [575.5391]
_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
[
  Ba  Ba0  4  0.1707  0.0000  0.2184  1
  Tl  Tl1  2  0.0000  0.5000  0.5000  1
  B  B2  4  0.1514  0.0000  0.7391  1
  S  S3  8  0.0869  0.2303  0.8027  1
  S  S4  4  0.2190  0.5000  0.3489  1
]