data_[Ba8Tl4Te4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [Cmc2_1]
_cell_length_a [4.6292]
_cell_length_b [19.1457]
_cell_length_c [13.0673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TlTeSe5]
_chemical_formula_sum '[Ba8 Tl4 Te4 Se20]'
_cell_volume [1158.1457]
_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
[
  Ba  Ba0  4  0.0000  0.1075  0.6941  1.0
  Ba  Ba1  4  0.0000  0.1338  0.3112  1.0
  Tl  Tl2  4  0.0000  0.4353  0.4492  1.0
  Te  Te3  4  0.0000  0.2204  0.0354  1.0
  Se  Se4  4  0.0000  0.0533  0.0647  1.0
  Se  Se5  4  0.0000  0.2793  0.6450  1.0
  Se  Se6  4  0.0000  0.3097  0.3466  1.0
  Se  Se7  4  0.0000  0.3551  0.0020  1.0
  Se  Se8  4  0.0000  0.4888  0.7757  1.0
]