data_[Ba8Y4Tl4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  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 [4.3380]
_cell_length_b [19.1931]
_cell_length_c [13.5156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YTlSe5]
_chemical_formula_sum '[Ba8 Y4 Tl4 Se20]'
_cell_volume [1125.3161]
_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  0.1195  0.6852  1.0
  Ba  Ba1  4  0.0000  0.1357  0.3161  1.0
  Y  Y2  4  0.0000  0.2106  0.0180  1.0
  Tl  Tl3  4  0.0000  0.4538  0.4433  1.0
  Se  Se4  4  0.0000  0.0528  0.0632  1.0
  Se  Se5  4  0.0000  0.2914  0.6578  1.0
  Se  Se6  4  0.0000  0.3122  0.3716  1.0
  Se  Se7  4  0.0000  0.3552  0.0037  1.0
  Se  Se8  4  0.0000  0.4933  0.7651  1.0
]