data_[Ba8Tl4Sn4Te20]
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
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6709]
_cell_length_b [21.7245]
_cell_length_c [13.6660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TlSnTe5]
_chemical_formula_sum '[Ba8 Tl4 Sn4 Te20]'
_cell_volume [1386.7421]
_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  0.1176  0.6792  1.0
  Ba  Ba1  4  0.0000  0.1201  0.3083  1.0
  Tl  Tl2  4  0.0000  0.2260  0.0284  1.0
  Sn  Sn3  4  0.0000  0.4267  0.4430  1.0
  Te  Te4  4  0.0000  0.0426  0.0616  1.0
  Te  Te5  4  0.0000  0.2813  0.6876  1.0
  Te  Te6  4  0.0000  0.3083  0.3530  1.0
  Te  Te7  4  0.0000  0.3640  0.9946  1.0
  Te  Te8  4  0.0000  0.4961  0.2682  1.0
]