data_[Cs3Ta6Tl6S21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ta  1.5000  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 [7.2879]
_cell_length_b [7.2879]
_cell_length_c [32.9783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CsTa2Tl2S7]
_chemical_formula_sum '[Cs3 Ta6 Tl6 S21]'
_cell_volume [1516.9239]
_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
[
  Cs  Cs0  3  0.0000  0.0000  0.5000  1
  Ta  Ta1  6  0.0000  0.0000  0.0710  1
  Tl  Tl2  6  0.0000  0.0000  0.2835  1
  S  S3  18  0.0190  0.3006  0.9056  1
  S  S4  3  0.0000  0.0000  0.0000  1
]