data_[Tl8Sn4Ge4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9784]
_cell_length_b [19.5166]
_cell_length_c [13.7249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2SnGeSe5]
_chemical_formula_sum '[Tl8 Sn4 Ge4 Se20]'
_cell_volume [1065.6682]
_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  0.0000  0.1251  0.3257  1.0
  Tl  Tl1  4  0.0000  0.1252  0.6773  1.0
  Sn  Sn2  4  0.0000  0.2164  0.0314  1.0
  Ge  Ge3  4  0.0000  0.4410  0.4260  1.0
  Se  Se4  4  0.0000  0.0419  0.0313  1.0
  Se  Se5  4  0.0000  0.3021  0.6608  1.0
  Se  Se6  4  0.0000  0.3176  0.3897  1.0
  Se  Se7  4  0.0000  0.3470  0.0021  1.0
  Se  Se8  4  0.0000  0.4992  0.7797  1.0
]