data_[Tl9In6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9531]
_cell_length_b [3.9531]
_cell_length_c [59.8076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl3(InS3)2]
_chemical_formula_sum '[Tl9 In6 S18]'
_cell_volume [809.3854]
_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
[
  Tl  Tl0  6  0.0000  0.0000  0.2728  1
  Tl  Tl1  3  0.0000  0.0000  0.0000  1
  In  In2  6  0.0000  0.0000  0.4530  1
  S  S3  6  0.0000  0.0000  0.0911  1
  S  S4  6  0.0000  0.0000  0.1937  1
  S  S5  6  0.0000  0.0000  0.3596  1
]