data_[Ba3Nb6Tl6S21]
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 [R32]
_cell_length_a [6.9563]
_cell_length_b [6.9563]
_cell_length_c [30.4869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [BaNb2Tl2S7]
_chemical_formula_sum '[Ba3 Nb6 Tl6 S21]'
_cell_volume [1277.6188]
_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  3  0.0000  0.0000  0.5000  1.0
  Nb  Nb1  6  0.0000  0.0000  0.0776  1.0
  Tl  Tl2  6  0.0000  0.0000  0.2944  1.0
  S  S3  18  0.0148  0.3700  0.5649  1.0
  S  S4  3  0.0000  0.0000  0.0000  1.0
]