data_[Ba8La4Al4Se20]
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
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3194]
_cell_length_b [19.1963]
_cell_length_c [13.7107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2LaAlSe5]
_chemical_formula_sum '[Ba8 La4 Al4 Se20]'
_cell_volume [1136.8454]
_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  0.1188  0.6867  1.0
  Ba  Ba1  4  0.0000  0.1238  0.3366  1.0
  La  La2  4  0.0000  0.1998  0.0327  1.0
  Al  Al3  4  0.0000  0.4442  0.4190  1.0
  Se  Se4  4  0.0000  0.0349  0.0133  1.0
  Se  Se5  4  0.0000  0.2985  0.6795  1.0
  Se  Se6  4  0.0000  0.3209  0.3751  1.0
  Se  Se7  4  0.0000  0.3504  0.0129  1.0
  Se  Se8  4  0.0000  0.4972  0.7683  1.0
]