data_[Tl12S9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6]
_cell_length_a [10.6418]
_cell_length_b [10.6418]
_cell_length_c [19.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [168]
_chemical_formula_structural [Tl4S3]
_chemical_formula_sum '[Tl12 S9]'
_cell_volume [1958.2481]
_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  0.1754  0.3596  0.5878  1
  Tl  Tl1  3  0.0000  0.5000  0.4690  1
  Tl  Tl2  2  0.3333  0.6667  0.3524  1
  Tl  Tl3  1  0.0000  0.0000  0.4245  1
  S  S4  6  0.1598  0.4007  0.4389  1
  S  S5  3  0.0000  0.5000  0.6011  1
]