data_[Tl8Sn4Te4Se20]
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
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1293]
_cell_length_b [19.5336]
_cell_length_c [13.8262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2SnTeSe5]
_chemical_formula_sum '[Tl8 Sn4 Te4 Se20]'
_cell_volume [1115.2308]
_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  0.1156  0.6823  1.0
  Tl  Tl1  4  0.0000  0.1326  0.3179  1.0
  Sn  Sn2  4  0.0000  0.4399  0.4284  1.0
  Te  Te3  4  0.0000  0.2195  0.0307  1.0
  Se  Se4  4  0.0000  0.0433  0.0459  1.0
  Se  Se5  4  0.0000  0.2880  0.6635  1.0
  Se  Se6  4  0.0000  0.3127  0.3746  1.0
  Se  Se7  4  0.0000  0.3476  0.0020  1.0
  Se  Se8  4  0.0000  0.4881  0.7785  1.0
]