data_[Ba8Tb4Y4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tb  1.1000  1.7500  0.9815
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4444]
_cell_length_b [18.1542]
_cell_length_c [14.1092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TbYSe5]
_chemical_formula_sum '[Ba8 Tb4 Y4 Se20]'
_cell_volume [1138.3867]
_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  0.1040  0.6825  1.0
  Ba  Ba1  4  0.0000  0.1422  0.3002  1.0
  Tb  Tb2  4  0.0000  0.2163  0.0183  1.0
  Y  Y3  4  0.0000  0.4685  0.4553  1.0
  Se  Se4  4  0.0000  0.0595  0.0628  1.0
  Se  Se5  4  0.0000  0.2787  0.6534  1.0
  Se  Se6  4  0.0000  0.3169  0.3855  1.0
  Se  Se7  4  0.0000  0.3732  0.9963  1.0
  Se  Se8  4  0.0000  0.4905  0.7698  1.0
]