data_[Tl12Te9Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3587]
_cell_length_b [8.3587]
_cell_length_c [25.2023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl4Te3Se8]
_chemical_formula_sum '[Tl12 Te9 Se24]'
_cell_volume [1524.9390]
_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  0.3637  1
  Tl  Tl1  3  -0.0000  -0.0000  0.5000  1
  Tl  Tl2  3  0.0000  0.0000  0.0000  1
  Te  Te3  9  0.0000  0.5000  0.5000  1
  Se  Se4  18  0.0297  0.5149  0.7663  1
  Se  Se5  6  0.0000  0.0000  0.2286  1
]