data_[Ba4Nb2Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5323]
_cell_length_b [13.0260]
_cell_length_c [7.5343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Nb(TlS2)3]
_chemical_formula_sum '[Ba4 Nb2 Tl6 S12]'
_cell_volume [700.0434]
_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  0.0000  0.3324  0.0000  1.0
  Nb  Nb1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1576  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2037  0.1339  0.2035  1.0
  S  S5  4  0.2040  0.0000  0.7839  1.0
]