data_[Ba8La4Tl4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4321]
_cell_length_b [19.4554]
_cell_length_c [13.4987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2LaTlSe5]
_chemical_formula_sum '[Ba8 La4 Tl4 Se20]'
_cell_volume [1163.9533]
_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  0.1173  0.6841  1.0
  Ba  Ba1  4  0.0000  0.1316  0.3174  1.0
  La  La2  4  0.0000  0.2097  0.0173  1.0
  Tl  Tl3  4  0.0000  0.4539  0.4441  1.0
  Se  Se4  4  0.0000  0.0477  0.0629  1.0
  Se  Se5  4  0.0000  0.2914  0.6650  1.0
  Se  Se6  4  0.0000  0.3159  0.3646  1.0
  Se  Se7  4  0.0000  0.3590  0.0035  1.0
  Se  Se8  4  0.0000  0.4936  0.7651  1.0
]