data_[Tl18Sb2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.5415]
_cell_length_b [8.5415]
_cell_length_c [12.8438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [Tl9SbSe6]
_chemical_formula_sum '[Tl18 Sb2 Se12]'
_cell_volume [937.0405]
_cell_formula_units_Z [2]
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  8  0.1223  0.1687  0.0955  1
  Tl  Tl1  8  0.1254  0.8271  0.5962  1
  Tl  Tl2  2  0.0000  0.5000  0.2870  1
  Sb  Sb3  2  0.0000  0.5000  0.7788  1
  Se  Se4  8  0.1456  0.1851  0.7575  1
  Se  Se5  2  0.0000  0.5000  0.5225  1
  Se  Se6  2  0.0000  0.5000  0.9869  1
]