data_[Tl8Ag20Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.6090]
_cell_length_b [25.8716]
_cell_length_c [7.8448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tl2Ag5Se3]
_chemical_formula_sum '[Tl8 Ag20 Se12]'
_cell_volume [935.3489]
_cell_formula_units_Z [4]
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  4  0.4800  0.3258  0.7755  1
  Tl  Tl1  4  0.4920  0.0104  0.7368  1
  Ag  Ag2  4  0.1735  0.1246  0.7159  1
  Ag  Ag3  4  0.4730  0.5534  0.0001  1
  Ag  Ag4  4  0.4787  0.2107  0.5353  1
  Ag  Ag5  4  0.4885  0.1052  0.3977  1
  Ag  Ag6  4  0.4918  0.2098  0.9642  1
  Se  Se7  4  0.4654  0.2775  0.2368  1
  Se  Se8  4  0.4722  0.1068  0.0206  1
  Se  Se9  4  0.4850  0.4457  0.9818  1
]