data_[Ba2Tl2Si2Te8]
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
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9284]
_cell_length_b [6.8688]
_cell_length_c [10.2274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTlSiTe4]
_chemical_formula_sum '[Ba2 Tl2 Si2 Te8]'
_cell_volume [532.7872]
_cell_formula_units_Z [2]
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  2  0.2264  0.2500  0.5449  1.0
  Tl  Tl1  2  0.2759  0.2500  0.0714  1.0
  Si  Si2  2  0.2312  0.7500  0.2962  1.0
  Te  Te3  4  0.0124  0.5080  0.7708  1.0
  Te  Te4  2  0.3682  0.7500  0.5516  1.0
  Te  Te5  2  0.4314  0.7500  0.1475  1.0
]